HYPERDIRE-HYPERgeometric functions DIfferential REduction: Mathematica-based packages for the differential reduction of generalized hypergeometric functions: Lauricella function FC of three variables

NASA Astrophysics Data System (ADS)

Bytev, Vladimir V.; Kniehl, Bernd A.

2016-09-01

We present a further extension of the HYPERDIRE project, which is devoted to the creation of a set of Mathematica-based program packages for manipulations with Horn-type hypergeometric functions on the basis of differential equations. Specifically, we present the implementation of the differential reduction for the Lauricella function FC of three variables. Catalogue identifier: AEPP_v4_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEPP_v4_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 243461 No. of bytes in distributed program, including test data, etc.: 61610782 Distribution format: tar.gz Programming language: Mathematica. Computer: All computers running Mathematica. Operating system: Operating systems running Mathematica. Classification: 4.4. Does the new version supersede the previous version?: No, it significantly extends the previous version. Nature of problem: Reduction of hypergeometric function FC of three variables to a set of basis functions. Solution method: Differential reduction. Reasons for new version: The extension package allows the user to handle the Lauricella function FC of three variables. Summary of revisions: The previous version goes unchanged. Running time: Depends on the complexity of the problem.

Risk stratification of gallbladder polyps (1-2 cm) for surgical intervention with 18F-FDG PET/CT.

PubMed

Lee, Jaehoon; Yun, Mijin; Kim, Kyoung-Sik; Lee, Jong-Doo; Kim, Chun K

2012-03-01

We assessed the value of (18)F-FDG uptake in the gallbladder polyp (GP) in risk stratification for surgical intervention and the optimal cutoff level of the parameters derived from GP (18)F-FDG uptake for differentiating malignant from benign etiologies in a select, homogeneous group of patients with 1- to 2-cm GPs. Fifty patients with 1- to 2-cm GPs incidentally found on the CT portion of PET/CT were retrospectively analyzed. All patients had histologic diagnoses. GP (18)F-FDG activity was visually scored positive (≥liver) or negative (

GPL Report: Educational R&D in a Tough Budget Year.

ERIC Educational Resources Information Center

Florio, David H.

1979-01-01

This report examines funding and activities of the National Institute of Education (NIE) to demonstrate how educational inquiry is doing in obtaining federal financial support. An overview of specific areas NIE plans to investigate if adequate funds are allocated is presented. (EB)

MetExploreViz: web component for interactive metabolic network visualization.

PubMed

Chazalviel, Maxime; Frainay, Clément; Poupin, Nathalie; Vinson, Florence; Merlet, Benjamin; Gloaguen, Yoann; Cottret, Ludovic; Jourdan, Fabien

2017-09-15

MetExploreViz is an open source web component that can be easily embedded in any web site. It provides features dedicated to the visualization of metabolic networks and pathways and thus offers a flexible solution to analyze omics data in a biochemical context. Documentation and link to GIT code repository (GPL 3.0 license)are available at this URL: http://metexplore.toulouse.inra.fr/metexploreViz/doc /. Tutorial is available at this URL. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

blend4php: a PHP API for galaxy.

PubMed

Wytko, Connor; Soto, Brian; Ficklin, Stephen P

2017-01-01

Galaxy is a popular framework for execution of complex analytical pipelines typically for large data sets, and is a commonly used for (but not limited to) genomic, genetic and related biological analysis. It provides a web front-end and integrates with high performance computing resources. Here we report the development of the blend4php library that wraps Galaxy's RESTful API into a PHP-based library. PHP-based web applications can use blend4php to automate execution, monitoring and management of a remote Galaxy server, including its users, workflows, jobs and more. The blend4php library was specifically developed for the integration of Galaxy with Tripal, the open-source toolkit for the creation of online genomic and genetic web sites. However, it was designed as an independent library for use by any application, and is freely available under version 3 of the GNU Lesser General Public License (LPGL v3.0) at https://github.com/galaxyproject/blend4phpDatabase URL: https://github.com/galaxyproject/blend4php. © The Author(s) 2017. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

A new version of the CADNA library for estimating round-off error propagation in Fortran programs

NASA Astrophysics Data System (ADS)

Jézéquel, Fabienne; Chesneaux, Jean-Marie; Lamotte, Jean-Luc

2010-11-01

The CADNA library enables one to estimate, using a probabilistic approach, round-off error propagation in any simulation program. CADNA provides new numerical types, the so-called stochastic types, on which round-off errors can be estimated. Furthermore CADNA contains the definition of arithmetic and relational operators which are overloaded for stochastic variables and the definition of mathematical functions which can be used with stochastic arguments. On 64-bit processors, depending on the rounding mode chosen, the mathematical library associated with the GNU Fortran compiler may provide incorrect results or generate severe bugs. Therefore the CADNA library has been improved to enable the numerical validation of programs on 64-bit processors. New version program summaryProgram title: CADNA Catalogue identifier: AEAT_v1_1 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAT_v1_1.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 28 488 No. of bytes in distributed program, including test data, etc.: 463 778 Distribution format: tar.gz Programming language: Fortran NOTE: A C++ version of this program is available in the Library as AEGQ_v1_0 Computer: PC running LINUX with an i686 or an ia64 processor, UNIX workstations including SUN, IBM Operating system: LINUX, UNIX Classification: 6.5 Catalogue identifier of previous version: AEAT_v1_0 Journal reference of previous version: Comput. Phys. Commun. 178 (2008) 933 Does the new version supersede the previous version?: Yes Nature of problem: A simulation program which uses floating-point arithmetic generates round-off errors, due to the rounding performed at each assignment and at each arithmetic operation. Round-off error propagation may invalidate the result of a program. The CADNA library enables one to estimate round-off error propagation in any simulation program and to detect all numerical instabilities that may occur at run time. Solution method: The CADNA library [1-3] implements Discrete Stochastic Arithmetic [4,5] which is based on a probabilistic model of round-off errors. The program is run several times with a random rounding mode generating different results each time. From this set of results, CADNA estimates the number of exact significant digits in the result that would have been computed with standard floating-point arithmetic. Reasons for new version: On 64-bit processors, the mathematical library associated with the GNU Fortran compiler may provide incorrect results or generate severe bugs with rounding towards -∞ and +∞, which the random rounding mode is based on. Therefore a particular definition of mathematical functions for stochastic arguments has been included in the CADNA library to enable its use with the GNU Fortran compiler on 64-bit processors. Summary of revisions: If CADNA is used on a 64-bit processor with the GNU Fortran compiler, mathematical functions are computed with rounding to the nearest, otherwise they are computed with the random rounding mode. It must be pointed out that the knowledge of the accuracy of the stochastic argument of a mathematical function is never lost. Restrictions: CADNA requires a Fortran 90 (or newer) compiler. In the program to be linked with the CADNA library, round-off errors on complex variables cannot be estimated. Furthermore array functions such as product or sum must not be used. Only the arithmetic operators and the abs, min, max and sqrt functions can be used for arrays. Additional comments: In the library archive, users are advised to read the INSTALL file first. The doc directory contains a user guide named ug.cadna.pdf which shows how to control the numerical accuracy of a program using CADNA, provides installation instructions and describes test runs. The source code, which is located in the src directory, consists of one assembly language file (cadna_rounding.s) and eighteen Fortran language files. cadna_rounding.s is a symbolic link to the assembly file corresponding to the processor and the Fortran compiler used. This assembly file contains routines which are frequently called in the CADNA Fortran files to change the rounding mode. The Fortran language files contain the definition of the stochastic types on which the control of accuracy can be performed, CADNA specific functions (for instance to enable or disable the detection of numerical instabilities), the definition of arithmetic and relational operators which are overloaded for stochastic variables and the definition of mathematical functions which can be used with stochastic arguments. The examples directory contains seven test runs which illustrate the use of the CADNA library and the benefits of Discrete Stochastic Arithmetic. Running time: The version of a code which uses CADNA runs at least three times slower than its floating-point version. This cost depends on the computer architecture and can be higher if the detection of numerical instabilities is enabled. In this case, the cost may be related to the number of instabilities detected.

Roles for Cell Wall Glycopeptidolipid in Surface Adherence and Planktonic Dispersal of Mycobacterium avium

EPA Science Inventory

The opportunistic pathogen Mycobacterium avium is a significant inhabitant of biofilms in drinking water distribution systems. M. avium expresses on its cell surface serovar-specific glycopeptidolipids (ssGPLs). Studies have implicated the core GPL in biofilm formation by M. aviu...

Lambert W function for applications in physics

NASA Astrophysics Data System (ADS)

Veberič, Darko

2012-12-01

The Lambert W(x) function and its possible applications in physics are presented. The actual numerical implementation in C++ consists of Halley's and Fritsch's iterations with initial approximations based on branch-point expansion, asymptotic series, rational fits, and continued-logarithm recursion. Program summaryProgram title: LambertW Catalogue identifier: AENC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENC_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 1335 No. of bytes in distributed program, including test data, etc.: 25 283 Distribution format: tar.gz Programming language: C++ (with suitable wrappers it can be called from C, Fortran etc.), the supplied command-line utility is suitable for other scripting languages like sh, csh, awk, perl etc. Computer: All systems with a C++ compiler. Operating system: All Unix flavors, Windows. It might work with others. RAM: Small memory footprint, less than 1 MB Classification: 1.1, 4.7, 11.3, 11.9. Nature of problem: Find fast and accurate numerical implementation for the Lambert W function. Solution method: Halley's and Fritsch's iterations with initial approximations based on branch-point expansion, asymptotic series, rational fits, and continued logarithm recursion. Additional comments: Distribution file contains the command-line utility lambert-w. Doxygen comments, included in the source files. Makefile. Running time: The tests provided take only a few seconds to run.

Ebbie: automated analysis and storage of small RNA cloning data using a dynamic web server

PubMed Central

Ebhardt, H Alexander; Wiese, Kay C; Unrau, Peter J

2006-01-01

Background DNA sequencing is used ubiquitously: from deciphering genomes[1] to determining the primary sequence of small RNAs (smRNAs) [2-5]. The cloning of smRNAs is currently the most conventional method to determine the actual sequence of these important regulators of gene expression. Typical smRNA cloning projects involve the sequencing of hundreds to thousands of smRNA clones that are delimited at their 5' and 3' ends by fixed sequence regions. These primers result from the biochemical protocol used to isolate and convert the smRNA into clonable PCR products. Recently we completed a smRNA cloning project involving tobacco plants, where analysis was required for ~700 smRNA sequences[6]. Finding no easily accessible research tool to enter and analyze smRNA sequences we developed Ebbie to assist us with our study. Results Ebbie is a semi-automated smRNA cloning data processing algorithm, which initially searches for any substring within a DNA sequencing text file, which is flanked by two constant strings. The substring, also termed smRNA or insert, is stored in a MySQL and BlastN database. These inserts are then compared using BlastN to locally installed databases allowing the rapid comparison of the insert to both the growing smRNA database and to other static sequence databases. Our laboratory used Ebbie to analyze scores of DNA sequencing data originating from an smRNA cloning project[6]. Through its built-in instant analysis of all inserts using BlastN, we were able to quickly identify 33 groups of smRNAs from ~700 database entries. This clustering allowed the easy identification of novel and highly expressed clusters of smRNAs. Ebbie is available under GNU GPL and currently implemented on Conclusion Ebbie was designed for medium sized smRNA cloning projects with about 1,000 database entries [6-8].Ebbie can be used for any type of sequence analysis where two constant primer regions flank a sequence of interest. The reliable storage of inserts, and their annotation in a MySQL database, BlastN[9] comparison of new inserts to dynamic and static databases make it a powerful new tool in any laboratory using DNA sequencing. Ebbie also prevents manual mistakes during the excision process and speeds up annotation and data-entry. Once the server is installed locally, its access can be restricted to protect sensitive new DNA sequencing data. Ebbie was primarily designed for smRNA cloning projects, but can be applied to a variety of RNA and DNA cloning projects[2,3,10,11]. PMID:16584563

Tentacle: distributed quantification of genes in metagenomes.

PubMed

Boulund, Fredrik; Sjögren, Anders; Kristiansson, Erik

2015-01-01

In metagenomics, microbial communities are sequenced at increasingly high resolution, generating datasets with billions of DNA fragments. Novel methods that can efficiently process the growing volumes of sequence data are necessary for the accurate analysis and interpretation of existing and upcoming metagenomes. Here we present Tentacle, which is a novel framework that uses distributed computational resources for gene quantification in metagenomes. Tentacle is implemented using a dynamic master-worker approach in which DNA fragments are streamed via a network and processed in parallel on worker nodes. Tentacle is modular, extensible, and comes with support for six commonly used sequence aligners. It is easy to adapt Tentacle to different applications in metagenomics and easy to integrate into existing workflows. Evaluations show that Tentacle scales very well with increasing computing resources. We illustrate the versatility of Tentacle on three different use cases. Tentacle is written for Linux in Python 2.7 and is published as open source under the GNU General Public License (v3). Documentation, tutorials, installation instructions, and the source code are freely available online at: http://bioinformatics.math.chalmers.se/tentacle.

GEOMetaCuration: a web-based application for accurate manual curation of Gene Expression Omnibus metadata

PubMed Central

Li, Zhao; Li, Jin; Yu, Peng

2018-01-01

Abstract Metadata curation has become increasingly important for biological discovery and biomedical research because a large amount of heterogeneous biological data is currently freely available. To facilitate efficient metadata curation, we developed an easy-to-use web-based curation application, GEOMetaCuration, for curating the metadata of Gene Expression Omnibus datasets. It can eliminate mechanical operations that consume precious curation time and can help coordinate curation efforts among multiple curators. It improves the curation process by introducing various features that are critical to metadata curation, such as a back-end curation management system and a curator-friendly front-end. The application is based on a commonly used web development framework of Python/Django and is open-sourced under the GNU General Public License V3. GEOMetaCuration is expected to benefit the biocuration community and to contribute to computational generation of biological insights using large-scale biological data. An example use case can be found at the demo website: http://geometacuration.yubiolab.org. Database URL: https://bitbucket.com/yubiolab/GEOMetaCuration PMID:29688376

SAWdoubler: A program for counting self-avoiding walks

NASA Astrophysics Data System (ADS)

Schram, Raoul D.; Barkema, Gerard T.; Bisseling, Rob H.

2013-03-01

This article presents SAWdoubler, a package for counting the total number ZN of self-avoiding walks (SAWs) on a regular lattice by the length-doubling method, of which the basic concept has been published previously by us. We discuss an algorithm for the creation of all SAWs of length N, efficient storage of these SAWs in a tree data structure, and an algorithm for the computation of correction terms to the count Z2N for SAWs of double length, removing all combinations of two intersecting single-length SAWs. We present an efficient numbering of the lattice sites that enables exploitation of symmetry and leads to a smaller tree data structure; this numbering is by increasing Euclidean distance from the origin of the lattice. Furthermore, we show how the computation can be parallelised by distributing the iterations of the main loop of the algorithm over the cores of a multicore architecture. Experimental results on the 3D cubic lattice demonstrate that Z28 can be computed on a dual-core PC in only 1 h and 40 min, with a speedup of 1.56 compared to the single-core computation and with a gain by using symmetry of a factor of 26. We present results for memory use and show how the computation is made to fit in 4 GB RAM. It is easy to extend the SAWdoubler software to other lattices; it is publicly available under the GNU LGPL license. Catalogue identifier: AEOB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOB_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU Lesser General Public Licence No. of lines in distributed program, including test data, etc.: 2101 No. of bytes in distributed program, including test data, etc.: 19816 Distribution format: tar.gz Programming language: C. Computer: Any computer with a UNIX-like operating system and a C compiler. For large problems, use is made of specific 128-bit integer arithmetic provided by the gcc compiler. Operating system: Any UNIX-like system; developed under Linux and Mac OS 10. Has the code been vectorised or parallelised?: Yes. A parallel version of the code is available in the “Extras” directory of the distribution file. RAM: Problem dependent (2 GB for counting SAWs of length 28 on the 3D cubic lattice) Classification: 16.11. Nature of problem: Computing the number of self-avoiding walks of a given length on a given lattice. Solution method: Length-doubling. Restrictions: The length of the walk must be even. Lattice is 3D simple cubic. Additional comments: The lattice can be replaced by other lattices, such as BCC, FCC, or a 2D square lattice. Running time: Problem dependent (2.5 h using one processor core for length 28 on the 3D cubic lattice).

Decisive Routing and Admission Control According to Quality of Service Constraints

DTIC Science & Technology

2009-03-01

Level &(Key Size) 1 1 RSA (1280); RSA (1536); Elg-E (1280) 1 2 Elg-E ( 768 ); Elg-E(1024); RSA (1024) 1 3 3DES, BlowFish, CAST5 2 1 Elg-E(1536); Elg-E(1792...upon the intractibility of the discrete logarithm problem [11] RSA A public key encryption scheme named after inventors R. Rivest, A. Shamir, and L...gpgTester would make system calls to the GNU Privacy Guard to choose from system and public key algorithms, ElGamal, RSA , AES, AES192, AES256, TwoFish

Kmonodium, a Program for the Numerical Solution of the One-Dimensional Schrodinger Equation

ERIC Educational Resources Information Center

Angeli, Celestino; Borini, Stefano; Cimiraglia, Renzo

2005-01-01

A very simple strategy for the solution of the Schrodinger equation of a particle moving in one dimension subjected to a generic potential is presented. This strategy is implemented in a computer program called Kmonodium, which is free and distributed under the General Public License (GPL).

SiGN-SSM: open source parallel software for estimating gene networks with state space models.

PubMed

Tamada, Yoshinori; Yamaguchi, Rui; Imoto, Seiya; Hirose, Osamu; Yoshida, Ryo; Nagasaki, Masao; Miyano, Satoru

2011-04-15

SiGN-SSM is an open-source gene network estimation software able to run in parallel on PCs and massively parallel supercomputers. The software estimates a state space model (SSM), that is a statistical dynamic model suitable for analyzing short time and/or replicated time series gene expression profiles. SiGN-SSM implements a novel parameter constraint effective to stabilize the estimated models. Also, by using a supercomputer, it is able to determine the gene network structure by a statistical permutation test in a practical time. SiGN-SSM is applicable not only to analyzing temporal regulatory dependencies between genes, but also to extracting the differentially regulated genes from time series expression profiles. SiGN-SSM is distributed under GNU Affero General Public Licence (GNU AGPL) version 3 and can be downloaded at http://sign.hgc.jp/signssm/. The pre-compiled binaries for some architectures are available in addition to the source code. The pre-installed binaries are also available on the Human Genome Center supercomputer system. The online manual and the supplementary information of SiGN-SSM is available on our web site. tamada@ims.u-tokyo.ac.jp.

A Set of Activators and Repressors Control Peripheral Glucose Pathways in Pseudomonas putida To Yield a Common Central Intermediate▿

PubMed Central

del Castillo, Teresa; Duque, Estrella; Ramos, Juan L.

2008-01-01

Pseudomonas putida KT2440 channels glucose to the central Entner-Doudoroff intermediate 6-phosphogluconate through three convergent pathways. The genes for these convergent pathways are clustered in three independent regions on the host chromosome. A number of monocistronic units and operons coexist within each of these clusters, favoring coexpression of catabolic enzymes and transport systems. Expression of the three pathways is mediated by three transcriptional repressors, HexR, GnuR, and PtxS, and by a positive transcriptional regulator, GltR-2. In this study, we generated mutants in each of the regulators and carried out transcriptional assays using microarrays and transcriptional fusions. These studies revealed that HexR controls the genes that encode glucokinase/glucose 6-phosphate dehydrogenase that yield 6-phosphogluconate; the genes for the Entner-Doudoroff enzymes that yield glyceraldehyde-3-phosphate and pyruvate; and gap-1, which encodes glyceraldehyde-3-phosphate dehydrogenase. GltR-2 is the transcriptional regulator that controls specific porins for the entry of glucose into the periplasmic space, as well as the gtsABCD operon for glucose transport through the inner membrane. GnuR is the repressor of gluconate transport and gluconokinase responsible for the conversion of gluconate into 6-phosphogluconate. PtxS, however, controls the enzymes for oxidation of gluconate to 2-ketogluconate, its transport and metabolism, and a set of genes unrelated to glucose metabolism. PMID:18245293

HapMap filter 1.0: a tool to preprocess the HapMap genotypic data for association studies.

PubMed

Zhang, Wei; Duan, Shiwei; Dolan, M Eileen

2008-05-13

The International HapMap Project provides a resource of genotypic data on single nucleotide polymorphisms (SNPs), which can be used in various association studies to identify the genetic determinants for phenotypic variations. Prior to the association studies, the HapMap dataset should be preprocessed in order to reduce the computation time and control the multiple testing problem. The less informative SNPs including those with very low genotyping rate and SNPs with rare minor allele frequencies to some extent in one or more population are removed. Some research designs only use SNPs in a subset of HapMap cell lines. Although the HapMap website and other association software packages have provided some basic tools for optimizing these datasets, a fast and user-friendly program to generate the output for filtered genotypic data would be beneficial for association studies. Here, we present a flexible, straight-forward bioinformatics program that can be useful in preparing the HapMap genotypic data for association studies by specifying cell lines and two common filtering criteria: minor allele frequencies and genotyping rate. The software was developed for Microsoft Windows and written in C++. The Windows executable and source code in Microsoft Visual C++ are available at Google Code (http://hapmap-filter-v1.googlecode.com/) or upon request. Their distribution is subject to GNU General Public License v3.

Fast computation of close-coupling exchange integrals using polynomials in a tree representation

NASA Astrophysics Data System (ADS)

Wallerberger, Markus; Igenbergs, Katharina; Schweinzer, Josef; Aumayr, Friedrich

2011-03-01

The semi-classical atomic-orbital close-coupling method is a well-known approach for the calculation of cross sections in ion-atom collisions. It strongly relies on the fast and stable computation of exchange integrals. We present an upgrade to earlier implementations of the Fourier-transform method. For this purpose, we implement an extensive library for symbolic storage of polynomials, relying on sophisticated tree structures to allow fast manipulation and numerically stable evaluation. Using this library, we considerably speed up creation and computation of exchange integrals. This enables us to compute cross sections for more complex collision systems. Program summaryProgram title: TXINT Catalogue identifier: AEHS_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHS_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 12 332 No. of bytes in distributed program, including test data, etc.: 157 086 Distribution format: tar.gz Programming language: Fortran 95 Computer: All with a Fortran 95 compiler Operating system: All with a Fortran 95 compiler RAM: Depends heavily on input, usually less than 100 MiB Classification: 16.10 Nature of problem: Analytical calculation of one- and two-center exchange matrix elements for the close-coupling method in the impact parameter model. Solution method: Similar to the code of Hansen and Dubois [1], we use the Fourier-transform method suggested by Shakeshaft [2] to compute the integrals. However, we heavily speed up the calculation using a library for symbolic manipulation of polynomials. Restrictions: We restrict ourselves to a defined collision system in the impact parameter model. Unusual features: A library for symbolic manipulation of polynomials, where polynomials are stored in a space-saving left-child right-sibling binary tree. This provides stable numerical evaluation and fast mutation while maintaining full compatibility with the original code. Additional comments: This program makes heavy use of the new features provided by the Fortran 90 standard, most prominently pointers, derived types and allocatable structures and a small portion of Fortran 95. Only newer compilers support these features. Following compilers support all features needed by the program. GNU Fortran Compiler "gfortran" from version 4.3.0 GNU Fortran 95 Compiler "g95" from version 4.2.0 Intel Fortran Compiler "ifort" from version 11.0

GLoBES: General Long Baseline Experiment Simulator

NASA Astrophysics Data System (ADS)

Huber, Patrick; Kopp, Joachim; Lindner, Manfred; Rolinec, Mark; Winter, Walter

2007-09-01

GLoBES (General Long Baseline Experiment Simulator) is a flexible software package to simulate neutrino oscillation long baseline and reactor experiments. On the one hand, it contains a comprehensive abstract experiment definition language (AEDL), which allows to describe most classes of long baseline experiments at an abstract level. On the other hand, it provides a C-library to process the experiment information in order to obtain oscillation probabilities, rate vectors, and Δχ-values. Currently, GLoBES is available for GNU/Linux. Since the source code is included, the port to other operating systems is in principle possible. GLoBES is an open source code that has previously been described in Computer Physics Communications 167 (2005) 195 and in Ref. [7]). The source code and a comprehensive User Manual for GLoBES v3.0.8 is now available from the CPC Program Library as described in the Program Summary below. The home of GLobES is http://www.mpi-hd.mpg.de/~globes/. Program summaryProgram title: GLoBES version 3.0.8 Catalogue identifier: ADZI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 145 295 No. of bytes in distributed program, including test data, etc.: 1 811 892 Distribution format: tar.gz Programming language: C Computer: GLoBES builds and installs on 32bit and 64bit Linux systems Operating system: 32bit or 64bit Linux RAM: Typically a few MBs Classification: 11.1, 11.7, 11.10 External routines: GSL—The GNU Scientific Library, www.gnu.org/software/gsl/ Nature of problem: Neutrino oscillations are now established as the leading flavor transition mechanism for neutrinos. In a long history of many experiments, see, e.g., [1], two oscillation frequencies have been identified: The fast atmospheric and the slow solar oscillations, which are driven by the respective mass squared differences. In addition, there could be interference effects between these two oscillations, provided that the coupling given by the small mixing angle θ is large enough. Such interference effects include, for example, leptonic CP violation. In order to test the unknown oscillation parameters, i.e. the mixing angle θ, the leptonic CP phase, and the neutrino mass hierarchy, new long-baseline and reactor experiments are proposed. These experiments send an artificial neutrino beam to a detector, or detect the neutrinos produced by a nuclear fission reactor. However, the presence of multiple solutions which are intrinsic to neutrino oscillation probabilities [2-5] affect these measurements. Thus optimization strategies are required which maximally exploit complementarity between experiments. Therefore, a modern, complete experiment simulation and analysis tool does not only need to have a highly accurate beam and detector simulation, but also powerful means to analyze correlations and degeneracies, especially for the combination of several experiments. The GLoBES software package is such a tool [6,7]. Solution method: GLoBES is a flexible software tool to simulate and analyze neutrino oscillation long-baseline and reactor experiments using a complete three-flavor description. On the one hand, it contains a comprehensive abstract experiment definition language (AEDL), which makes it possible to describe most classes of long baseline and reactor experiments at an abstract level. On the other hand, it provides a C-library to process the experiment information in order to obtain oscillation probabilities, rate vectors, and Δχ-values. In addition, it provides a binary program to test experiment definitions very quickly, before they are used by the application software. Restrictions: Currently restricted to discrete sets of sources and detectors. For example, the simulation of an atmospheric neutrino flux is not supported. Unusual features: Clear separation between experiment description and the simulation software. Additional comments: To find information on the latest version of the software and user manual, please check the author's web site, http://www.mpi-hd.mpg.de/~globes Running time: The examples included in the distribution take only a few minutes to complete. More sophisticated problems can take up to several days. References [1] V. Barger, D. Marfatia, K. Whisnant, Int. J. Mod. Phys. E 12 (2003) 569, hep-ph/0308123, and references therein. [2] G.L. Fogli, E. Lisi, Phys. Rev. D 54 (1996) 3667, hep-ph/9604415. [3] J. Burguet-Castell, M.B. Gavela, J.J. Gomez-Cadenas, P. Hernandez, O. Mena, Nucl. Phys. B 608 (2001) 301, hep-ph/0103258. [4] H. Minakata, H. Nunokawa, JHEP 0110 (2001) 001, hep-ph/0108085. [5] V. Barger, D. Marfatia, K. Whisnant, Phys. Rev. D 65 (2002) 073023, hep-ph/0112119. [6] P. Huber, M. Lindner, W. Winter, Comput. Phys. Commun. 167 (2005) 195. [7] P. Huber, J. Kopp, M. Lindner, M. Rolinec, W. Winter, Comput. Phys. Commun. 177 (2007) 432.

Axial postbuckling analysis of multilayer functionally graded composite nanoplates reinforced with GPLs based on nonlocal strain gradient theory

NASA Astrophysics Data System (ADS)

Sahmani, S.; Aghdam, M. M.

2017-11-01

In this paper, a new size-dependent inhomogeneous plate model is constructed to analyze the nonlinear buckling and postbuckling characteristics of multilayer functionally graded composite nanoplates reinforced with graphene platelet (GPL) nanofillers under axial compressive load. To this purpose, the nonlocal strain gradient theory of elasticity is implemented into a refined hyperbolic shear deformation plate theory. The mechanical properties of multilayer graphene platelet-reinforced composite (GPLRC) nanoplates are evaluated based upon the Halpin-Tsai micromechanical scheme. The weight fraction of randomly dispersed GPLs remain constant in each individual layer, which results in U-GPLRC nanoplate, or changes layerwise in accordance with three different functionally graded patterns, which make X-GPLRC, O-GPLRC and A-GPLRC nanoplates. Via a two-stepped perturbation technique, explicit analytical expressions for nonlocal strain gradient stability paths are established for layerwise functionally graded GPLRC nanoplates. It is demonstrated that both the nonlocal and strain gradient size dependencies are more significant for multilayer GPLRC nanoplates filling by GPL nanofillers with higher length-to-thickness and width-to-thickness ratios.

Coding coarse grained polymer model for LAMMPS and its application to polymer crystallization

NASA Astrophysics Data System (ADS)

Luo, Chuanfu; Sommer, Jens-Uwe

2009-08-01

We present a patch code for LAMMPS to implement a coarse grained (CG) model of poly(vinyl alcohol) (PVA). LAMMPS is a powerful molecular dynamics (MD) simulator developed at Sandia National Laboratories. Our patch code implements tabulated angular potential and Lennard-Jones-9-6 (LJ96) style interaction for PVA. Benefited from the excellent parallel efficiency of LAMMPS, our patch code is suitable for large-scale simulations. This CG-PVA code is used to study polymer crystallization, which is a long-standing unsolved problem in polymer physics. By using parallel computing, cooling and heating processes for long chains are simulated. The results show that chain-folded structures resembling the lamellae of polymer crystals are formed during the cooling process. The evolution of the static structure factor during the crystallization transition indicates that long-range density order appears before local crystalline packing. This is consistent with some experimental observations by small/wide angle X-ray scattering (SAXS/WAXS). During the heating process, it is found that the crystalline regions are still growing until they are fully melted, which can be confirmed by the evolution both of the static structure factor and average stem length formed by the chains. This two-stage behavior indicates that melting of polymer crystals is far from thermodynamic equilibrium. Our results concur with various experiments. It is the first time that such growth/reorganization behavior is clearly observed by MD simulations. Our code can be easily used to model other type of polymers by providing a file containing the tabulated angle potential data and a set of appropriate parameters. Program summaryProgram title: lammps-cgpva Catalogue identifier: AEDE_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDE_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU's GPL No. of lines in distributed program, including test data, etc.: 940 798 No. of bytes in distributed program, including test data, etc.: 12 536 245 Distribution format: tar.gz Programming language: C++/MPI Computer: Tested on Intel-x86 and AMD64 architectures. Should run on any architecture providing a C++ compiler Operating system: Tested under Linux. Any other OS with C++ compiler and MPI library should suffice Has the code been vectorized or parallelized?: Yes RAM: Depends on system size and how many CPUs are used Classification: 7.7 External routines: LAMMPS ( http://lammps.sandia.gov/), FFTW ( http://www.fftw.org/) Nature of problem: Implementing special tabular angle potentials and Lennard-Jones-9-6 style interactions of a coarse grained polymer model for LAMMPS code. Solution method: Cubic spline interpolation of input tabulated angle potential data. Restrictions: The code is based on a former version of LAMMPS. Unusual features.: Any special angular potential can be used if it can be tabulated. Running time: Seconds to weeks, depending on system size, speed of CPU and how many CPUs are used. The test run provided with the package takes about 5 minutes on 4 AMD's opteron (2.6 GHz) CPUs. References:D. Reith, H. Meyer, F. Müller-Plathe, Macromolecules 34 (2001) 2335-2345. H. Meyer, F. Müller-Plathe, J. Chem. Phys. 115 (2001) 7807. H. Meyer, F. Müller-Plathe, Macromolecules 35 (2002) 1241-1252.

SEGY to ASCII: Conversion and Plotting Program

USGS Publications Warehouse

Goldman, Mark R.

1999-01-01

This report documents a computer program to convert standard 4 byte, IBM floating point SEGY files to ASCII xyz format. The program then optionally plots the seismic data using the GMT plotting package. The material for this publication is contained in a standard tar file (of99-126.tar) that is uncompressed and 726 K in size. It can be downloaded by any Unix machine. Move the tar file to the directory you wish to use it in, then type 'tar xvf of99-126.tar' The archive files (and diskette) contain a NOTE file, a README file, a version-history file, source code, a makefile for easy compilation, and an ASCII version of the documentation. The archive files (and diskette) also contain example test files, including a typical SEGY file along with the resulting ASCII xyz and postscript files. Requirements for compiling the source code into an executable are a C++ compiler. The program has been successfully compiled using Gnu's g++ version 2.8.1, and use of other compilers may require modifications to the existing source code. The g++ compiler is a free, high quality C++ compiler and may be downloaded from the ftp site: ftp://ftp.gnu.org/gnu Requirements for plotting the seismic data is the existence of the GMT plotting package. The GMT plotting package may be downloaded from the web site: http://www.soest.hawaii.edu/gmt/

Compiler-assisted static checkpoint insertion

NASA Technical Reports Server (NTRS)

Long, Junsheng; Fuchs, W. K.; Abraham, Jacob A.

1992-01-01

This paper describes a compiler-assisted approach for static checkpoint insertion. Instead of fixing the checkpoint location before program execution, a compiler enhanced polling mechanism is utilized to maintain both the desired checkpoint intervals and reproducible checkpoint 1ocations. The technique has been implemented in a GNU CC compiler for Sun 3 and Sun 4 (Sparc) processors. Experiments demonstrate that the approach provides for stable checkpoint intervals and reproducible checkpoint placements with performance overhead comparable to a previously presented compiler assisted dynamic scheme (CATCH) utilizing the system clock.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klise, Katherine A.; Siirola, John Daniel; Hart, David

The Water Security Toolkit (WST) is a suite of open source software tools that can be used by water utilities to create response strategies to reduce the impact of contamination in a water distribution network . WST includes hydraulic and water quality modeling software , optimizati on methodologies , and visualization tools to identify: (1) sensor locations to detect contamination, (2) locations in the network in which the contamination was introduced, (3) hydrants to remove contaminated water from the distribution system, (4) locations in the network to inject decontamination agents to inactivate, remove, or destroy contaminants, (5) locations in themore » network to take grab sample s to help identify the source of contamination and (6) valves to close in order to isolate contaminate d areas of the network. This user manual describes the different components of WST , along w ith examples and case studies. License Notice The Water Security Toolkit (WST) v.1.2 Copyright c 2012 Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000, there is a non-exclusive license for use of this work by or on behalf of the U.S. government. This software is distributed under the Revised BSD License (see below). In addition, WST leverages a variety of third-party software packages, which have separate licensing policies: Acro Revised BSD License argparse Python Software Foundation License Boost Boost Software License Coopr Revised BSD License Coverage BSD License Distribute Python Software Foundation License / Zope Public License EPANET Public Domain EPANET-ERD Revised BSD License EPANET-MSX GNU Lesser General Public License (LGPL) v.3 gcovr Revised BSD License GRASP AT&T Commercial License for noncommercial use; includes randomsample and sideconstraints executable files LZMA SDK Public Domain nose GNU Lesser General Public License (LGPL) v.2.1 ordereddict MIT License pip MIT License PLY BSD License PyEPANET Revised BSD License Pyro MIT License PyUtilib Revised BSD License PyYAML MIT License runpy2 Python Software Foundation License setuptools Python Software Foundation License / Zope Public License six MIT License TinyXML zlib License unittest2 BSD License Utilib Revised BSD License virtualenv MIT License Vol Common Public License vpykit Revised BSD License Additionally, some precompiled WST binary distributions might bundle other third-party executables files: Coliny Revised BSD License (part of Acro project) Dakota GNU Lesser General Public License (LGPL) v.2.1 PICO Revised BSD License (part of Acro project) i Revised BSD License Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: * Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. * Neither the name of Sandia National Laboratories nor Sandia Corporation nor the names of its con- tributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IM- PLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUD- ING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. ii Acknowledgements This work was supported by the U.S. Environmental Protection Agency through its Office of Research and Development (Interagency Agreement # DW8992192801). The material in this document has been subject to technical and policy review by the U.S. EPA, and approved for publication. The views expressed by individual authors, however, are their own, and do not necessarily reflect those of the U.S. Environmental Protection Agency. Mention of trade names, products, or services does not convey official U.S. EPA approval, endorsement, or recommendation. The Water Security Toolkit is an extension of the Threat Ensemble Vulnerability Assessment-Sensor Place- ment Optimization Tool (TEVA-SPOT), which was also developed with funding from the U.S. Environ- mental Protection Agency through its Office of Research and Development (Interagency Agreement # DW8992192801). The authors acknowledge the following individuals for their contributions to the devel- opment of TEVA-SPOT: Jonathan Berry (Sandia National Laboratories), Erik Boman (Sandia National Laboratories), Lee Ann Riesen (Sandia National Laboratories), James Uber (University of Cincinnati), and Jean-Paul Watson (Sandia National Laboratories). iii Acronyms ATUS American Time-Use Survey BLAS Basic linear algebra sub-routines CFU Colony-forming unit CVAR Conditional value at risk CWS Contamination warning system EA Evolutionary algorithm EDS Event detection system EPA U.S. Environmental Protection Agency EC Extent of Contamination ERD EPANET results database file GLPK GNU Linear Programming Kit GRASP Greedy randomized adaptive sampling process HEX Hexadecimal HTML HyperText markup language INP EPANET input file LP Linear program MC Mass consumed MILP Mixed integer linear program MIP Mixed integer program MSX Multi-species extension for EPANET NFD Number of failed detections NS Number of sensors NZD Non-zero demand PD Population dosed PE Population exposed PK Population killed TAI Threat assessment input file TCE Tailed-conditioned expectation TD Time to detection TEC Timed extent of contamination TEVA Threat ensemble vulnerability assessment TSB Tryptic soy broth TSG Threat scenario generation file TSI Threat simulation input file VAR Value at risk VC Volume consumed WST Water Security Toolkit YML YAML configuration file format for WST iv Symbols Notation Definition Example { , } set brackets { 1,2,3 } means a set containing the values 1,2, and 3. [?] is an element of s [?] S means that s is an element of the set S . [?] for all s = 1 [?] s [?] S means that the statement s = 1 is true for all s in set S . P summation P n i =1 s i means s 1 + s 2 + * * * + s n . \\ set minus S \\ T means the set that contains all those elements of S that are not in set T . %7C given %7C is used to define conditional probability. P ( s %7C t ) means the prob- ability of s occurring given that t occurs. %7C ... %7C cardinality Cardinality of a set is the number of elements of the set. If set S = { 2,4,6 } , then %7C S %7C = 3. v« less

Building a Dynamic Spectrum Access Smart Radio with Application to Public Safety Disaster Communications

DTIC Science & Technology

2009-08-13

User Interface Master C ontroller (MC ) C ompos ite XML C onfiguration & E vents Awareness Universal  R adio F ramework US R P 802.11 B luetooth E...Bluetooth Database US R P  Database Adapters to be evaluated in Network Testbed Memory Adaptability Policy C ontrol Interoperability Figure 4.2...10 15 20 25 30 10-3 10-2 10-1 100 101 102 103 time (sec) UDP Jitter Ji tte r ( m s) 802.3 Wired 802.11 Wireless Bluetooth GNU Radio/USRP Figure

VO-Compatible Architecture for Managing and Processing Images of Moving Celestial Bodies : Application to the Gaia-GBOT Project

NASA Astrophysics Data System (ADS)

Barache, C.; Bouquillon, S.; Carlucci, T.; Taris, F.; Michel, L.; Altmann, M.

2013-10-01

The Ground Based Optical Tracking (GBOT) group is a part of the Data Processing and Analysis Consortium, the large consortium of over 400 scientists from many European countries, charged with the scientific conduction of the Gaia mission by ESA. The GBOT group is in charge of the optical part of tracking of the Gaia satellite. This optical tracking is necessary to allow the Gaia mission to fully reach its goal in terms of astrometry precision level. These observations will be done daily, during the 5 years of the mission, with the use of optical CCD frames taken by a small network of 1-2m class telescopes located all over the world. The requirements for the accuracy on the satellite position determination, with respect of the stars in the field of view, are 20 mas. These optical satellite positions will be sent weekly by GBOT to the SOC of ESAC and used with other kinds of observations (radio ranging and Doppler) by MOC of ESOC to improve the Gaia ephemeris. For this purpose, we developed a set of accurate astrometry reduction programs specially adapted for tracking moving objects. The inputs of these programs for each tracked target are an ephemeris and a set of FITS images. The outputs for each image are: a file containing all information about the detected objects, a catalogue file used for calibration, a TIFF file for visual explanation of the reduction result, and an improvement of the fits image header. The final result is an overview file containing only the data related to the target extracted from all the images. These programs are written in GNU Fortran 95 and provide results in VOTable format (supported by Virtual Observatory protocols). All these results are sent automatically into the GBOT Database which is built with the SAADA freeware. The user of this Database can archive and query the data but also, thanks to the delegate option provided by SAADA, select a set of images and directly run the GBOT reduction programs with a dedicated Web interface. For more information about SAADA (an Automatic System for Astronomy Data Archive under GPL license and VOcompatible), see the related paper Michel et al. (2013).

ProtocolNavigator: emulation-based software for the design, documentation and reproduction biological experiments.

PubMed

Khan, Imtiaz A; Fraser, Adam; Bray, Mark-Anthony; Smith, Paul J; White, Nick S; Carpenter, Anne E; Errington, Rachel J

2014-12-01

Experimental reproducibility is fundamental to the progress of science. Irreproducible research decreases the efficiency of basic biological research and drug discovery and impedes experimental data reuse. A major contributing factor to irreproducibility is difficulty in interpreting complex experimental methodologies and designs from written text and in assessing variations among different experiments. Current bioinformatics initiatives either are focused on computational research reproducibility (i.e. data analysis) or laboratory information management systems. Here, we present a software tool, ProtocolNavigator, which addresses the largely overlooked challenges of interpretation and assessment. It provides a biologist-friendly open-source emulation-based tool for designing, documenting and reproducing biological experiments. ProtocolNavigator was implemented in Python 2.7, using the wx module to build the graphical user interface. It is a platform-independent software and freely available from http://protocolnavigator.org/index.html under the GPL v2 license. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Rocket Propellant Ducts (Cryogenic Fuel Lines): First Cut Approximations and Design Guidance

NASA Technical Reports Server (NTRS)

Brewer, William V.

1998-01-01

The design team has to set parameters before analysis can take place. Analysis is customarily a thorough and time consuming process which can take weeks or even months. Only when analysis is complete can the designer obtain feedback. If margins are negative, the process must be repeated to a greater or lesser degree until satisfactory results are achieved. Reduction of the number of iterations thru this loop would beneficially conserve time and resources. The task was to develop relatively simple, easy to use, guidelines and analytic tools that allow the designer to evaluate what effect various alternatives may have on performance as the design progresses. "Easy to use" is taken to mean closed form approximations and the use of graphic methods. "Simple" implies that 2-d and quasi 3-d approximations be exploited to whatever degree is useful before more resource intensive methods are applied. The objective is to avoid the grosser violation of performance margins at the outset. Initial efforts are focused on thermal expansion/contraction and rigid body kinematics as they relate to propellant duct displacements in the gimbal plane loop (GPL). The purpose of the loop is to place two flexible joints on the same two orthogonal intersecting axes as those of the rocket motor gimbals. This supposes the ducting will flex predictably with independent rotations corresponding to those of the motor gimbal actions. It can be shown that if GPL joint axes do not coincide with motor gimbal axes, displacement incompatibilities result in less predictable movement of the ducts.

Achieving Lower Nitrogen Balance and Higher Nitrogen Recovery Efficiency Reduces Nitrous Oxide Emissions in North America's Maize Cropping Systems

PubMed Central

Omonode, Rex A.; Halvorson, Ardell D.; Gagnon, Bernard; Vyn, Tony J.

2017-01-01

Few studies have assessed the common, yet unproven, hypothesis that an increase of plant nitrogen (N) uptake and/or recovery efficiency (NRE) will reduce nitrous oxide (N2O) emission during crop production. Understanding the relationships between N2O emissions and crop N uptake and use efficiency parameters can help inform crop N management recommendations for both efficiency and environmental goals. Analyses were conducted to determine which of several commonly used crop N uptake-derived parameters related most strongly to growing season N2O emissions under varying N management practices in North American maize systems. Nitrogen uptake-derived variables included total aboveground N uptake (TNU), grain N uptake (GNU), N recovery efficiency (NRE), net N balance (NNB) in relation to GNU [NNB(GNU)] and TNU [NNB(TNU)], and surplus N (SN). The relationship between N2O and N application rate was sigmoidal with relatively small emissions for N rates <130 kg ha−1, and a sharp increase for N rates from 130 to 220 kg ha−1; on average, N2O increased linearly by about 5 g N per kg of N applied for rates up to 220 kg ha−1. Fairly strong and significant negative relationships existed between N2O and NRE when management focused on N application rate (r2 = 0.52) or rate and timing combinations (r2 = 0.65). For every percentage point increase, N2O decreased by 13 g N ha−1 in response to N rates, and by 20 g N ha−1 for NRE changes in response to rate-by-timing treatments. However, more consistent positive relationships (R2 = 0.73–0.77) existed between N2O and NNB(TNU), NNB(GNU), and SN, regardless of rate and timing of N application; on average N2O emission increased by about 5, 7, and 8 g N, respectively, per kg increase of NNB(GNU), NNB(TNU), and SN. Neither N source nor placement influenced the relationship between N2O and NRE. Overall, our analysis indicated that a careful selection of appropriate N rate applied at the right time can both increase NRE and reduce N2O. However, N2O reduction benefits of optimum N rate-by-timing practices were achieved most consistently with management systems that reduced NNB through an increase of grain N removal or total plant N uptake relative to the total fertilizer N applied to maize. Future research assessing crop or N management effects on N2O should include N uptake parameter measurements to better understand N2O emission relationships to plant NRE and N uptake. PMID:28690623

Investigating Advances in the Acquisition of Secure Systems Based on Open Architectures

DTIC Science & Technology

2012-08-30

markets (Guertin & Womble, 2012), efficient testing of component‐based OA...workalike of the closed‐source Second Life VW platform. Second Life (2012) is the current market leader in rapid virtual world development and...Strong Copyleft GPL, AGPL Many rights; obligations on “nearby” works Proprietary CTL , EULAs, TOSs Few rights Typical rights

First results from the ionospheric tomography experiment using beacon TEC data obtained by means of a network along a longitude of 136°E over Japan

NASA Astrophysics Data System (ADS)

Thampi, Smitha V.; Yamamoto, Mamoru

2010-03-01

A chain of newly designed GNU (GNU is not UNIX) Radio Beacon Receivers (GRBR) has recently been established over Japan, primarily for tomographic imaging of the ionosphere over this region. Receivers installed at Shionomisaki (33.45°N, 135.8°E), Shigaraki (34.8°N, 136.1°E), and Fukui (36°N, 136°E) continuously track low earth orbiting satellites (LEOS), mainly OSCAR, Cosmos, and FORMOSAT-3/COSMIC, to obtain simultaneous total electron content (TEC) data from these three locations, which are then used for the tomographic reconstruction of ionospheric electron densities. This is the first GRBR network established for TEC observations, and the first beacon-based tomographic imaging in Japanese longitudes. The first tomographic images revealed the temporal evolution with all of the major features in the ionospheric electron density distribution over Japan. A comparison of the tomographically reconstructed electron densities with the ƒ o F 2 data from Kokubunji (35°N, 139°E) revealed that there was good agreement between the datasets. These first results show the potential of GRBR and its network for making continuous, unattended ionospheric TEC measurements and for tomographic imaging of the ionosphere.

BiPACE 2D--graph-based multiple alignment for comprehensive 2D gas chromatography-mass spectrometry.

PubMed

Hoffmann, Nils; Wilhelm, Mathias; Doebbe, Anja; Niehaus, Karsten; Stoye, Jens

2014-04-01

Comprehensive 2D gas chromatography-mass spectrometry is an established method for the analysis of complex mixtures in analytical chemistry and metabolomics. It produces large amounts of data that require semiautomatic, but preferably automatic handling. This involves the location of significant signals (peaks) and their matching and alignment across different measurements. To date, there exist only a few openly available algorithms for the retention time alignment of peaks originating from such experiments that scale well with increasing sample and peak numbers, while providing reliable alignment results. We describe BiPACE 2D, an automated algorithm for retention time alignment of peaks from 2D gas chromatography-mass spectrometry experiments and evaluate it on three previously published datasets against the mSPA, SWPA and Guineu algorithms. We also provide a fourth dataset from an experiment studying the H2 production of two different strains of Chlamydomonas reinhardtii that is available from the MetaboLights database together with the experimental protocol, peak-detection results and manually curated multiple peak alignment for future comparability with newly developed algorithms. BiPACE 2D is contained in the freely available Maltcms framework, version 1.3, hosted at http://maltcms.sf.net, under the terms of the L-GPL v3 or Eclipse Open Source licenses. The software used for the evaluation along with the underlying datasets is available at the same location. The C.reinhardtii dataset is freely available at http://www.ebi.ac.uk/metabolights/MTBLS37.

CAFE: an R package for the detection of gross chromosomal abnormalities from gene expression microarray data.

PubMed

Bollen, Sander; Leddin, Mathias; Andrade-Navarro, Miguel A; Mah, Nancy

2014-05-15

The current methods available to detect chromosomal abnormalities from DNA microarray expression data are cumbersome and inflexible. CAFE has been developed to alleviate these issues. It is implemented as an R package that analyzes Affymetrix *.CEL files and comes with flexible plotting functions, easing visualization of chromosomal abnormalities. CAFE is available from https://bitbucket.org/cob87icW6z/cafe/ as both source and compiled packages for Linux and Windows. It is released under the GPL version 3 license. CAFE will also be freely available from Bioconductor. sander.h.bollen@gmail.com or nancy.mah@mdc-berlin.de Supplementary data are available at Bioinformatics online.

SimExTargId: A comprehensive package for real-time LC-MS data acquisition and analysis.

PubMed

Edmands, William M B; Hayes, Josie; Rappaport, Stephen M

2018-05-22

Liquid chromatography mass spectrometry (LC-MS) is the favored method for untargeted metabolomic analysis of small molecules in biofluids. Here we present SimExTargId, an open-source R package for autonomous analysis of metabolomic data and real-time observation of experimental runs. This simultaneous, fully automated and multi-threaded (optional) package is a wrapper for vendor-independent format conversion (ProteoWizard), xcms- and CAMERA- based peak-picking, MetMSLine-based pre-processing and covariate-based statistical analysis. Users are notified of detrimental instrument drift or errors by email. Also included are two shiny applications, targetId for real-time MS2 target identification, and peakMonitor to monitor targeted metabolites. SimExTargId is publicly available under GNU LGPL v3.0 license at https://github.com/JosieLHayes/simExTargId, which includes a vignette with example data. SimExTargId should be installed on a dedicated data-processing workstation or server that is networked to the LC-MS platform to facilitate MS1 profiling of metabolomic data. josie.hayes@berkeley.edu. Supplementary data are available at Bioinformatics online.

Deep-HiTS: Rotation Invariant Convolutional Neural Network for Transient Detection

NASA Astrophysics Data System (ADS)

Cabrera-Vives, Guillermo; Reyes, Ignacio; Förster, Francisco; Estévez, Pablo A.; Maureira, Juan-Carlos

2017-02-01

We introduce Deep-HiTS, a rotation-invariant convolutional neural network (CNN) model for classifying images of transient candidates into artifacts or real sources for the High cadence Transient Survey (HiTS). CNNs have the advantage of learning the features automatically from the data while achieving high performance. We compare our CNN model against a feature engineering approach using random forests (RFs). We show that our CNN significantly outperforms the RF model, reducing the error by almost half. Furthermore, for a fixed number of approximately 2000 allowed false transient candidates per night, we are able to reduce the misclassified real transients by approximately one-fifth. To the best of our knowledge, this is the first time CNNs have been used to detect astronomical transient events. Our approach will be very useful when processing images from next generation instruments such as the Large Synoptic Survey Telescope. We have made all our code and data available to the community for the sake of allowing further developments and comparisons at https://github.com/guille-c/Deep-HiTS. Deep-HiTS is licensed under the terms of the GNU General Public License v3.0.

BOINC: compute for science

Science.gov Websites

. Permission is granted to copy, distribute and/or modify this document under the terms of the GNU Free Documentation License, Version 1.2 or any later version published by the Free Software Foundation.

Two-Dimensional Nuclear Magnetic Resonance Structure Determination Module for Introductory Biochemistry: Synthesis and Structural Characterization of Lyso-Glycerophospholipids

ERIC Educational Resources Information Center

Garrett, Teresa A.; Rose, Rebecca L.; Bell, Sidney M.

2013-01-01

In this laboratory module, introductory biochemistry students are exposed to two-dimensional [superscript 1]H-nuclear magnetic resonance of glycerophospholipids (GPLs). Working in groups of three, students enzymatically synthesized and purified a variety of 2-acyl lyso GPLs. The structure of the 2-acyl lyso GPL was verified using [superscript…

A Global Fitting Approach For Doppler Broadening Thermometry

NASA Astrophysics Data System (ADS)

Amodio, Pasquale; Moretti, Luigi; De Vizia, Maria Domenica; Gianfrani, Livio

2014-06-01

Very recently, a spectroscopic determination of the Boltzmann constant, kB, has been performed at the Second University of Naples by means of a rather sophisticated implementation of Doppler Broadening Thermometry (DBT)1. Performed on a 18O-enriched water sample, at a wavelength of 1.39 µm, the experiment has provided a value for kB with a combined uncertainty of 24 parts over 106, which is the best result obtained so far, by using an optical method. In the spectral analysis procedure, the partially correlated speed-dependent hard-collision (pC-SDHC) model was adopted. The uncertainty budget has clearly revealed that the major contributions come from the statistical uncertainty (type A) and from the uncertainty associated to the line-shape model (type B)2. In the present work, we present the first results of a theoretical and numerical work aimed at reducing these uncertainty components. It is well known that molecular line shapes exhibit clear deviations from the time honoured Voigt profile. Even in the case of a well isolated spectral line, under the influence of binary collisions, in the Doppler regime, the shape can be quite complicated by the joint occurrence of velocity-change collisions and speed-dependent effects. The partially correlated speed-dependent Keilson-Storer profile (pC-SDKS) has been recently proposed as a very realistic model, capable of reproducing very accurately the absorption spectra for self-colliding water molecules, in the near infrared3. Unfortunately, the model is so complex that it cannot be implemented into a fitting routine for the analysis of experimental spectra. Therefore, we have developed a MATLAB code to simulate a variety of H218O spectra in thermodynamic conditions identical to the one of our DBT experiment, using the pC-SDKS model. The numerical calculations to determine such a profile have a very large computational cost, resulting from a very sophisticated iterative procedure. Hence, the numerically simulated spectra (with the addition of random noise) have been used to test the validity of simplified line shape models, such as the speed-dependent Galatry (SDG) profile and pC-SDHC model. In particular, we have used the global fitting procedure that is described in Amodio et al4. Such a procedure is very effective in reducing the uncertainty resulting from statistical correlation among free parameters. Therefore, the analysis of large amounts of simulated spectra has allowed us to study the influence of the choice of the model and quantify the achievable precision and accuracy levels, at the present value of the signal-to-noise ratio. freely redistributable under the GPL http://www.gnu.org.

Opendf - An Implementation of the Dual Fermion Method for Strongly Correlated Systems

NASA Astrophysics Data System (ADS)

Antipov, Andrey E.; LeBlanc, James P. F.; Gull, Emanuel

The dual fermion method is a multiscale approach for solving lattice problems of interacting strongly correlated systems. In this paper, we present the opendfcode, an open-source implementation of the dual fermion method applicable to fermionic single- orbital lattice models in dimensions D = 1, 2, 3 and 4. The method is built on a dynamical mean field starting point, which neglects all local correlations, and perturbatively adds spatial correlations. Our code is distributed as an open-source package under the GNU public license version 2.

Precision and recall estimates for two-hybrid screens

PubMed Central

Huang, Hailiang; Bader, Joel S.

2009-01-01

Motivation: Yeast two-hybrid screens are an important method to map pairwise protein interactions. This method can generate spurious interactions (false discoveries), and true interactions can be missed (false negatives). Previously, we reported a capture–recapture estimator for bait-specific precision and recall. Here, we present an improved method that better accounts for heterogeneity in bait-specific error rates. Result: For yeast, worm and fly screens, we estimate the overall false discovery rates (FDRs) to be 9.9%, 13.2% and 17.0% and the false negative rates (FNRs) to be 51%, 42% and 28%. Bait-specific FDRs and the estimated protein degrees are then used to identify protein categories that yield more (or fewer) false positive interactions and more (or fewer) interaction partners. While membrane proteins have been suggested to have elevated FDRs, the current analysis suggests that intrinsic membrane proteins may actually have reduced FDRs. Hydrophobicity is positively correlated with decreased error rates and fewer interaction partners. These methods will be useful for future two-hybrid screens, which could use ultra-high-throughput sequencing for deeper sampling of interacting bait–prey pairs. Availability: All software (C source) and datasets are available as supplemental files and at http://www.baderzone.org under the Lesser GPL v. 3 license. Contact: joel.bader@jhu.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:19091773

Prevalence of Methicillin-Resistant Staphylococcus aureus from Equine Nasopharyngeal and Guttural Pouch Wash Samples.

PubMed

Boyle, A G; Rankin, S C; Duffee, L A; Morris, D

2017-09-01

Methicillin-resistant Staphylococcus aureus (MRSA) is recognized as a cause of nosocomial infections in both human and veterinary medicine. Studies that examine the nasopharynx and guttural pouches of the horse as carriage sites for MRSA have not been reported. MRSA colonizes the nasopharynx and guttural pouch of horses. To determine the prevalence of MRSA in equine nasopharyngeal wash (NPW) and guttural pouch lavage (GPL) samples in a field population of horses. One hundred seventy-eight samples (123 NPW and 55 GPL) from 108 horses. Prospective study. Samples were collected from a convenience population of clinically ill horses with suspected Streptococcus equi subsp. equi (S. equi) infection, horses convalescing from a known S. equi infection, and asymptomatic horses undergoing S. equi screening. Samples were submitted for S. aureus aerobic bacterial culture with mannitol salt broth and two selective agars (cefoxitin CHROMagar as the PBP2a inducer and mannitol salt agar with oxacillin). Biochemical identification of Staphylococcus species and pulsed-field gel electrophoresis (PFGE), to determine clonal relationships between isolates, were performed. Methicillin-resistant Staphylococcus (MRS) was isolated from the nasopharynx of 7/108 (4%) horses. Three horses had MRSA (2.7%), and 4 had MR-Staphylococcus pseudintermedius (MRSP). MRSA was isolated from horses on the same farm. PFGE revealed the 3 MRSA as USA 500 strains. Sampling the nasopharynx and guttural pouch of community-based horses revealed a similarly low prevalence rate of MRSA as other studies sampling the nares of community-based horses. More study is required to determine the need for sampling multiple anatomic sites when screening horses for MRSA. Copyright © 2017 The Authors. Journal of Veterinary Internal Medicine published by Wiley Periodicals, Inc. on behalf of the American College of Veterinary Internal Medicine.

An integrated tool for loop calculations: AITALC

NASA Astrophysics Data System (ADS)

Lorca, Alejandro; Riemann, Tord

2006-01-01

AITALC, a new tool for automating loop calculations in high energy physics, is described. The package creates Fortran code for two-fermion scattering processes automatically, starting from the generation and analysis of the Feynman graphs. We describe the modules of the tool, the intercommunication between them and illustrate its use with three examples. Program summaryTitle of the program:AITALC version 1.2.1 (9 August 2005) Catalogue identifier:ADWO Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWO Program obtainable from:CPC Program Library, Queen's University of Belfast, N. Ireland Computer:PC i386 Operating system:GNU/ LINUX, tested on different distributions SuSE 8.2 to 9.3, Red Hat 7.2, Debian 3.0, Ubuntu 5.04. Also on SOLARIS Programming language used:GNU MAKE, DIANA, FORM, FORTRAN77 Additional programs/libraries used:DIANA 2.35 ( QGRAF 2.0), FORM 3.1, LOOPTOOLS 2.1 ( FF) Memory required to execute with typical data:Up to about 10 MB No. of processors used:1 No. of lines in distributed program, including test data, etc.:40 926 No. of bytes in distributed program, including test data, etc.:371 424 Distribution format:tar gzip file High-speed storage required:from 1.5 to 30 MB, depending on modules present and unfolding of examples Nature of the physical problem:Calculation of differential cross sections for ee annihilation in one-loop approximation. Method of solution:Generation and perturbative analysis of Feynman diagrams with later evaluation of matrix elements and form factors. Restriction of the complexity of the problem:The limit of application is, for the moment, the 2→2 particle reactions in the electro-weak standard model. Typical running time:Few minutes, being highly depending on the complexity of the process and the FORTRAN compiler.

emcee: The MCMC Hammer

NASA Astrophysics Data System (ADS)

Foreman-Mackey, Daniel; Hogg, David W.; Lang, Dustin; Goodman, Jonathan

2013-03-01

We introduce a stable, well tested Python implementation of the affine-invariant ensemble sampler for Markov chain Monte Carlo (MCMC) proposed by Goodman & Weare (2010). The code is open source and has already been used in several published projects in the astrophysics literature. The algorithm behind emcee has several advantages over traditional MCMC sampling methods and it has excellent performance as measured by the autocorrelation time (or function calls per independent sample). One major advantage of the algorithm is that it requires hand-tuning of only 1 or 2 parameters compared to ˜N2 for a traditional algorithm in an N-dimensional parameter space. In this document, we describe the algorithm and the details of our implementation. Exploiting the parallelism of the ensemble method, emcee permits any user to take advantage of multiple CPU cores without extra effort. The code is available online at http://dan.iel.fm/emcee under the GNU General Public License v2.

ABAEnrichment: an R package to test for gene set expression enrichment in the adult and developing human brain.

PubMed

Grote, Steffi; Prüfer, Kay; Kelso, Janet; Dannemann, Michael

2016-10-15

We present ABAEnrichment, an R package that tests for expression enrichment in specific brain regions at different developmental stages using expression information gathered from multiple regions of the adult and developing human brain, together with ontologically organized structural information about the brain, both provided by the Allen Brain Atlas. We validate ABAEnrichment by successfully recovering the origin of gene sets identified in specific brain cell-types and developmental stages. ABAEnrichment was implemented as an R package and is available under GPL (≥ 2) from the Bioconductor website (http://bioconductor.org/packages/3.3/bioc/html/ABAEnrichment.html). steffi_grote@eva.mpg.de, kelso@eva.mpg.de or michael_dannemann@eva.mpg.deSupplementary information: Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press.

SCTE: An open-source Perl framework for testing equipment control and data acquisition

NASA Astrophysics Data System (ADS)

Mostaço-Guidolin, Luiz C.; Frigori, Rafael B.; Ruchko, Leonid; Galvão, Ricardo M. O.

2012-07-01

SCTE intends to provide a simple, yet powerful, framework for building data acquisition and equipment control systems for experimental Physics, and correlated areas. Via its SCTE::Instrument module, RS-232, USB, and LAN buses are supported, and the intricacies of hardware communication are encapsulated underneath an object oriented abstraction layer. Written in Perl, and using the SCPI protocol, enabled instruments can be easily programmed to perform a wide variety of tasks. While this work presents general aspects of the development of data acquisition systems using the SCTE framework, it is illustrated by particular applications designed for the calibration of several in-house developed devices for power measurement in the tokamak TCABR Alfvén Waves Excitement System. Catalogue identifier: AELZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AELZ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License Version 3 No. of lines in distributed program, including test data, etc.: 13 811 No. of bytes in distributed program, including test data, etc.: 743 709 Distribution format: tar.gz Programming language: Perl version 5.10.0 or higher. Computer: PC. SCPI capable digital oscilloscope, with RS-232, USB, or LAN communication ports, null modem, USB, or Ethernet cables Operating system: GNU/Linux (2.6.28-11), should also work on any Unix-based operational system Classification: 4.14 External routines: Perl modules: Device::SerialPort, Term::ANSIColor, Math::GSL, Net::HTTP. Gnuplot 4.0 or higher Nature of problem: Automation of experiments and data acquisition often requires expensive equipment and in-house development of software applications. Nowadays personal computers and test equipment come with fast and easy-to-use communication ports. Instrument vendors often supply application programs capable of controlling such devices, but are very restricted in terms of functionalities. For instance, they are not capable of controlling more than one test equipment at a same time or to automate repetitive tasks. SCTE provides a way of using auxiliary equipment in order to automate experiment procedures at low cost using only free, and open-source operational system and libraries. Solution method: SCTE provides a Perl module that implements RS-232, USB, and LAN communication allowing the use of SCPI capable instruments [1]. Therefore providing a straightforward way of creating automation and data acquisition applications using personal computers and testing instruments [2]. SCPI Consortium, Standard Commands for Programmable Instruments, 1999, http://www.scpiconsortium.org. L.C.B. Mostaço-Guidolin, Determinação da configuração de ondas de Alfvén excitadas no tokamak TCABR, Master's thesis, Universidade de São Paulo (2007), http://www.teses.usp.br/teses/disponiveis/43/43134/tde-23042009-230419/.

The Basic Radar Altimetry Toolbox for Sentinel 3 Users

NASA Astrophysics Data System (ADS)

Lucas, Bruno; Rosmorduc, Vinca; Niemeijer, Sander; Bronner, Emilie; Dinardo, Salvatore; Benveniste, Jérôme

2013-04-01

The Basic Radar Altimetry Toolbox (BRAT) is a collection of tools and tutorial documents designed to facilitate the processing of radar altimetry data. This project started in 2006 from the joint efforts of ESA (European Space Agency) and CNES (Centre National d'Etudes Spatiales). The latest version of the software, 3.1, was released on March 2012. The tools enable users to interact with the most common altimetry data formats, being the most used way, the Graphical User Interface (BratGui). This GUI is a front-end for the powerful command line tools that are part of the BRAT suite. BRAT can also be used in conjunction with Matlab/IDL (via reading routines) or in C/C++/Fortran via a programming API, allowing the user to obtain desired data, bypassing the data-formatting hassle. The BratDisplay (graphic visualizer) can be launched from BratGui, or used as a stand-alone tool to visualize netCDF files - it is distributed with another ESA toolbox (GUT) as the visualizer. The most frequent uses of BRAT are teaching remote sensing, altimetry data reading (all missions from ERS-1 to Saral and soon Sentinel-3), quick data visualization/export and simple computation on the data fields. BRAT can be used for importing data and having a quick look at his contents, with several different types of plotting available. One can also use it to translate the data into other formats such as netCDF, ASCII text files, KML (Google Earth) and raster images (JPEG, PNG, etc.). Several kinds of computations can be done within BratGui involving combinations of data fields that the user can save for posterior reuse or using the already embedded formulas that include the standard oceanographic altimetry formulas (MSS, -SSH, MSLA, editing of spurious data, etc.). The documentation collection includes the standard user manual explaining all the ways to interact with the set of software tools but the most important item is the Radar Altimeter Tutorial, that contains a strong introduction to altimetry, showing its applications in different fields such as Oceanography, Cryosphere, Geodesy, Hydrology among others. Included are also "data use cases", with step-by-step examples, on how to use the toolbox in the different contexts. The upcoming release that is on the forge will focus on Sentinel 3 Surface Topography Mission that is build on the successful heritage of ERS, Envisat and Cryosat. The first of the two sentinel is expected to be launched in 2014. It will have on-board a dual-frequency (Ku and C band) advanced Synthetic Aperture Radar Altimeter and will provide measurements at a resolution of ~300m in SAR mode along track. Sentinel 3 will provide exact measurements of sea-surface height along with accurate topography measurements over sea ice, ice sheets, rivers and lakes. The future version will provide, among other enhancements, support for reading the upcoming S3 datasets and specific "use-cases" for SAR altimetry in order to train the users and made them aware of the great potential of SAR altimetery for coastal and inland applications. The BRAT software is distributed under the GNU GPL open-source license and can be obtained, along with all the documentation (including the tutorial), on the webstite: http://earth.esa.int/brat

ROOT — A C++ framework for petabyte data storage, statistical analysis and visualization

NASA Astrophysics Data System (ADS)

Antcheva, I.; Ballintijn, M.; Bellenot, B.; Biskup, M.; Brun, R.; Buncic, N.; Canal, Ph.; Casadei, D.; Couet, O.; Fine, V.; Franco, L.; Ganis, G.; Gheata, A.; Maline, D. Gonzalez; Goto, M.; Iwaszkiewicz, J.; Kreshuk, A.; Segura, D. Marcos; Maunder, R.; Moneta, L.; Naumann, A.; Offermann, E.; Onuchin, V.; Panacek, S.; Rademakers, F.; Russo, P.; Tadel, M.

2011-06-01

A new stable version ("production version") v5.28.00 of ROOT [1] has been published [2]. It features several major improvements in many areas, most noteworthy data storage performance as well as statistics and graphics features. Some of these improvements have already been predicted in the original publication Antcheva et al. (2009) [3]. This version will be maintained for at least 6 months; new minor revisions ("patch releases") will be published [4] to solve problems reported with this version. New version program summaryProgram title: ROOT Catalogue identifier: AEFA_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFA_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU Lesser Public License v.2.1 No. of lines in distributed program, including test data, etc.: 2 934 693 No. of bytes in distributed program, including test data, etc.: 1009 Distribution format: tar.gz Programming language: C++ Computer: Intel i386, Intel x86-64, Motorola PPC, Sun Sparc, HP PA-RISC Operating system: GNU/Linux, Windows XP/Vista/7, Mac OS X, FreeBSD, OpenBSD, Solaris, HP-UX, AIX Has the code been vectorized or parallelized?: Yes RAM: > 55 Mbytes Classification: 4, 9, 11.9, 14 Catalogue identifier of previous version: AEFA_v1_0 Journal reference of previous version: Comput. Phys. Commun. 180 (2009) 2499 Does the new version supersede the previous version?: Yes Nature of problem: Storage, analysis and visualization of scientific data Solution method: Object store, wide range of analysis algorithms and visualization methods Reasons for new version: Added features and corrections of deficiencies Summary of revisions: The release notes at http://root.cern.ch/root/v528/Version528.news.html give a module-oriented overview of the changes in v5.28.00. Highlights include File format Reading of TTrees has been improved dramatically with respect to CPU time (30%) and notably with respect to disk space. Histograms A new TEfficiency class has been provided to handle the calculation of efficiencies and their uncertainties, TH2Poly for polygon-shaped bins (e.g. maps), TKDE for kernel density estimation, and TSVDUnfold for singular value decomposition. Graphics Kerning is now supported in TLatex, PostScript and PDF; a table of contents can be added to PDF files. A new font provides italic symbols. A TPad containing GL can be stored in a binary (i.e. non-vector) image file; add support for full-scene anti-aliasing. Usability enhancements to EVE. Math New interfaces for generating random number according to a given distribution, goodness of fit tests of unbinned data, binning multidimensional data, and several advanced statistical functions were added. RooFit Introduction of HistFactory; major additions to RooStats. TMVA Updated to version 4.1.0, adding e.g. the support for simultaneous classification of multiple output classes for several multivariate methods. PROOF Many new features, adding to PROOF's usability, plus improvements and fixes. PyROOT Support of Python 3 has been added. Tutorials Several new tutorials were provided for above new features (notably RooStats). A detailed list of all the changes is available at http://root.cern.ch/root/htmldoc/examples/V5. Additional comments: For an up-to-date author list see: http://root.cern.ch/drupal/content/root-development-team and http://root.cern.ch/drupal/content/former-root-developers. The distribution file for this program is over 30 Mbytes and therefore is not delivered directly when download or E-mail is requested. Instead a html file giving details of how the program can be obtained is sent. Running time: Depending on the data size and complexity of analysis algorithms. References: id="pr0100" view="all">http://root.cern.ch. http://root.cern.ch/drupal/content/production-version-528. I. Antcheva, M. Ballintijn, B. Bellenot, M. Biskup, R. Brun, N. Buncic, Ph. Canal, D. Casadei, O. Couet, V. Fine, L. Franco, G. Ganis, A. Gheata, D. Gonzalez Maline, M. Goto, J. Iwaszkiewicz, A. Kreshuk, D. Marcos Segura, R. Maunder, L. Moneta, A. Naumann, E. Offermann, V. Onuchin, S. Panacek, F. Rademakers, P. Russo, M. Tadel, ROOT — A C++ framework for petabyte data storage, statistical analysis and visualization, Comput. Phys. Commun. 180 (2009) 2499. http://root.cern.ch/drupal/content/root-version-v5-28-00-patch-release-notes.

StochKit2: software for discrete stochastic simulation of biochemical systems with events.

PubMed

Sanft, Kevin R; Wu, Sheng; Roh, Min; Fu, Jin; Lim, Rone Kwei; Petzold, Linda R

2011-09-01

StochKit2 is the first major upgrade of the popular StochKit stochastic simulation software package. StochKit2 provides highly efficient implementations of several variants of Gillespie's stochastic simulation algorithm (SSA), and tau-leaping with automatic step size selection. StochKit2 features include automatic selection of the optimal SSA method based on model properties, event handling, and automatic parallelism on multicore architectures. The underlying structure of the code has been completely updated to provide a flexible framework for extending its functionality. StochKit2 runs on Linux/Unix, Mac OS X and Windows. It is freely available under GPL version 3 and can be downloaded from http://sourceforge.net/projects/stochkit/. petzold@engineering.ucsb.edu.

C++QEDv2: The multi-array concept and compile-time algorithms in the definition of composite quantum systems

NASA Astrophysics Data System (ADS)

Vukics, András

2012-06-01

C++QED is a versatile framework for simulating open quantum dynamics. It allows to build arbitrarily complex quantum systems from elementary free subsystems and interactions, and simulate their time evolution with the available time-evolution drivers. Through this framework, we introduce a design which should be generic for high-level representations of composite quantum systems. It relies heavily on the object-oriented and generic programming paradigms on one hand, and on the other hand, compile-time algorithms, in particular C++ template-metaprogramming techniques. The core of the design is the data structure which represents the state vectors of composite quantum systems. This data structure models the multi-array concept. The use of template metaprogramming is not only crucial to the design, but with its use all computations pertaining to the layout of the simulated system can be shifted to compile time, hence cutting on runtime. Program summaryProgram title: C++QED Catalogue identifier: AELU_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AELU_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions:http://cpc.cs.qub.ac.uk/licence/aelu_v1_0.html. The C++QED package contains other software packages, Blitz, Boost and FLENS, all of which may be distributed freely but have individual license requirements. Please see individual packages for license conditions. No. of lines in distributed program, including test data, etc.: 597 974 No. of bytes in distributed program, including test data, etc.: 4 874 839 Distribution format: tar.gz Programming language: C++ Computer: i386-i686, x86_64 Operating system: In principle cross-platform, as yet tested only on UNIX-like systems (including Mac OS X). RAM: The framework itself takes about 60 MB, which is fully shared. The additional memory taken by the program which defines the actual physical system (script) is typically less than 1 MB. The memory storing the actual data scales with the system dimension for state-vector manipulations, and the square of the dimension for density-operator manipulations. This might easily be GBs, and often the memory of the machine limits the size of the simulated system. Classification: 4.3, 4.13, 6.2, 20 External routines: Boost C++ libraries (http://www.boost.org/), GNU Scientific Library (http://www.gnu.org/software/gsl/), Blitz++ (http://www.oonumerics.org/blitz/), Linear Algebra Package - Flexible Library for Efficient Numerical Solutions (http://flens.sourceforge.net/). Nature of problem: Definition of (open) composite quantum systems out of elementary building blocks [1]. Manipulation of such systems, with emphasis on dynamical simulations such as Master-equation evolution [2] and Monte Carlo wave-function simulation [3]. Solution method: Master equation, Monte Carlo wave-function method. Restrictions: Total dimensionality of the system. Master equation - few thousands. Monte Carlo wave-function trajectory - several millions. Unusual features: Because of the heavy use of compile-time algorithms, compilation of programs written in the framework may take a long time and much memory (up to several GBs). Additional comments: The framework is not a program, but provides and implements an application-programming interface for developing simulations in the indicated problem domain. Supplementary information: http://cppqed.sourceforge.net/. Running time: Depending on the magnitude of the problem, can vary from a few seconds to weeks.

GDF v2.0, an enhanced version of GDF

NASA Astrophysics Data System (ADS)

Tsoulos, Ioannis G.; Gavrilis, Dimitris; Dermatas, Evangelos

2007-12-01

An improved version of the function estimation program GDF is presented. The main enhancements of the new version include: multi-output function estimation, capability of defining custom functions in the grammar and selection of the error function. The new version has been evaluated on a series of classification and regression datasets, that are widely used for the evaluation of such methods. It is compared to two known neural networks and outperforms them in 5 (out of 10) datasets. Program summaryTitle of program: GDF v2.0 Catalogue identifier: ADXC_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXC_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 98 147 No. of bytes in distributed program, including test data, etc.: 2 040 684 Distribution format: tar.gz Programming language: GNU C++ Computer: The program is designed to be portable in all systems running the GNU C++ compiler Operating system: Linux, Solaris, FreeBSD RAM: 200000 bytes Classification: 4.9 Does the new version supersede the previous version?: Yes Nature of problem: The technique of function estimation tries to discover from a series of input data a functional form that best describes them. This can be performed with the use of parametric models, whose parameters can adapt according to the input data. Solution method: Functional forms are being created by genetic programming which are approximations for the symbolic regression problem. Reasons for new version: The GDF package was extended in order to be more flexible and user customizable than the old package. The user can extend the package by defining his own error functions and he can extend the grammar of the package by adding new functions to the function repertoire. Also, the new version can perform function estimation of multi-output functions and it can be used for classification problems. Summary of revisions: The following features have been added to the package GDF: Multi-output function approximation. The package can now approximate any function f:R→R. This feature gives also to the package the capability of performing classification and not only regression. User defined function can be added to the repertoire of the grammar, extending the regression capabilities of the package. This feature is limited to 3 functions, but easily this number can be increased. Capability of selecting the error function. The package offers now to the user apart from the mean square error other error functions such as: mean absolute square error, maximum square error. Also, user defined error functions can be added to the set of error functions. More verbose output. The main program displays more information to the user as well as the default values for the parameters. Also, the package gives to the user the capability to define an output file, where the output of the gdf program for the testing set will be stored after the termination of the process. Additional comments: A technical report describing the revisions, experiments and test runs is packaged with the source code. Running time: Depending on the train data.

Challenges in the Development and Evolution of Secure Open Architecture Command and Control Systems (Briefing Charts)

DTIC Science & Technology

2013-06-01

widgets for an OA system Design-time architecture: Browser, email, widget, DB, OS Go ogle Instance architecture: Chrome, Gmail, Google...provides functionally similar components or applications compatible with an OA system design Firefox Browser, WP, calendar Opera Instance...architecture: Firefox , AbiWord, Evolution, Fedora GPL Ab1Word Google Docs Instance ardlitecture: Fire fox, OR Google cal., Google Docs, Fedora

PAL: A Positional Astronomy Library

NASA Astrophysics Data System (ADS)

Jenness, T.; Berry, D. S.

2013-10-01

PAL is a new positional astronomy library written in C that attempts to retain the SLALIB API but is distributed with an open source GPL license. The library depends on the IAU SOFA library wherever a SOFA routine exists and uses the most recent nutation and precession models. Currently about 100 of the 200 SLALIB routines are available. Interfaces are also available from Perl and Python. PAL is freely available via github.

Regional changes in CNS and retinal glycerophospholipid profiles with age: a molecular blueprint[S

PubMed Central

Hopiavuori, Blake R.; Agbaga, Martin-Paul; Brush, Richard S.; Sullivan, Michael T.; Sonntag, William E.; Anderson, Robert E.

2017-01-01

We present here a quantitative molecular blueprint of the three major glycerophospholipid (GPL) classes, phosphatidylcholine (PC), phosphatidylserine (PS), and phosphatidylethanolamine (PE), in retina and six regions of the brain in C57Bl6 mice at 2, 10, and 26 months of age. We found an age-related increase in molecular species containing saturated and monoenoic FAs and an overall decrease in the longer-chain PUFA molecular species across brain regions, with loss of DHA-containing molecular species as the most consistent and dramatic finding. Although we found very-long-chain PUFAs (VLC-PUFAs) (⩾C28) in PC in the retina, no detectable levels were found in any brain region at any of the ages examined. All brain regions (except hippocampus and retina) showed a significant increase with age in PE plasmalogens. All three retina GPLs had di-PUFA molecular species (predominantly 44:12), which were most abundant in PS (∼30%). In contrast, low levels of di-PUFA GPL (1–2%) were found in all regions of the brain. This study provides a regional and age-related assessment of the brain’s lipidome with a level of detail, inclusion, and quantification that has not heretofore been published. PMID:28202633

Streamlining the Process of Acquiring Secure Open Architecture Software Systems

DTIC Science & Technology

2013-10-08

Microsoft.NET, Enterprise Java Beans, GNU Lesser General Public License (LGPL) libraries, and data communication protocols like the Hypertext Transfer...NetBeans development environments),  customer relationship management (SugarCRM),  database management systems (PostgreSQL, MySQL ),  operating

Axial deformed solution of the Skyrme-Hartree-Fock-Bogolyubov equations using the transformed harmonic oscillator Basis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perez, R. Navarro; Schunck, N.; Lasseri, R.

2017-03-09

HFBTHO is a physics computer code that is used to model the structure of the nucleus. It is an implementation of the nuclear energy Density Functional Theory (DFT), where the energy of the nucleus is obtained by integration over space of some phenomenological energy density, which is itself a functional of the neutron and proton densities. In HFBTHO, the energy density derives either from the zero-range Dkyrme or the finite-range Gogny effective two-body interaction between nucleons. Nuclear superfluidity is treated at the Hartree-Fock-Bogoliubov (HFB) approximation, and axial-symmetry of the nuclear shape is assumed. This version is the 3rd release ofmore » the program; the two previous versions were published in Computer Physics Communications [1,2]. The previous version was released at LLNL under GPL 3 Open Source License and was given release code LLNL-CODE-573953.« less

Bicycle: a bioinformatics pipeline to analyze bisulfite sequencing data.

PubMed

Graña, Osvaldo; López-Fernández, Hugo; Fdez-Riverola, Florentino; González Pisano, David; Glez-Peña, Daniel

2018-04-15

High-throughput sequencing of bisulfite-converted DNA is a technique used to measure DNA methylation levels. Although a considerable number of computational pipelines have been developed to analyze such data, none of them tackles all the peculiarities of the analysis together, revealing limitations that can force the user to manually perform additional steps needed for a complete processing of the data. This article presents bicycle, an integrated, flexible analysis pipeline for bisulfite sequencing data. Bicycle analyzes whole genome bisulfite sequencing data, targeted bisulfite sequencing data and hydroxymethylation data. To show how bicycle overtakes other available pipelines, we compared them on a defined number of features that are summarized in a table. We also tested bicycle with both simulated and real datasets, to show its level of performance, and compared it to different state-of-the-art methylation analysis pipelines. Bicycle is publicly available under GNU LGPL v3.0 license at http://www.sing-group.org/bicycle. Users can also download a customized Ubuntu LiveCD including bicycle and other bisulfite sequencing data pipelines compared here. In addition, a docker image with bicycle and its dependencies, which allows a straightforward use of bicycle in any platform (e.g. Linux, OS X or Windows), is also available. ograna@cnio.es or dgpena@uvigo.es. Supplementary data are available at Bioinformatics online.

GALARIO: a GPU accelerated library for analysing radio interferometer observations

NASA Astrophysics Data System (ADS)

Tazzari, Marco; Beaujean, Frederik; Testi, Leonardo

2018-06-01

We present GALARIO, a computational library that exploits the power of modern graphical processing units (GPUs) to accelerate the analysis of observations from radio interferometers like Atacama Large Millimeter and sub-millimeter Array or the Karl G. Jansky Very Large Array. GALARIO speeds up the computation of synthetic visibilities from a generic 2D model image or a radial brightness profile (for axisymmetric sources). On a GPU, GALARIO is 150 faster than standard PYTHON and 10 times faster than serial C++ code on a CPU. Highly modular, easy to use, and to adopt in existing code, GALARIO comes as two compiled libraries, one for Nvidia GPUs and one for multicore CPUs, where both have the same functions with identical interfaces. GALARIO comes with PYTHON bindings but can also be directly used in C or C++. The versatility and the speed of GALARIO open new analysis pathways that otherwise would be prohibitively time consuming, e.g. fitting high-resolution observations of large number of objects, or entire spectral cubes of molecular gas emission. It is a general tool that can be applied to any field that uses radio interferometer observations. The source code is available online at http://github.com/mtazzari/galario under the open source GNU Lesser General Public License v3.

The Exoplanet Simple Orbit Fitting Toolbox (ExoSOFT): An Open-source Tool for Efficient Fitting of Astrometric and Radial Velocity Data

NASA Astrophysics Data System (ADS)

Mede, Kyle; Brandt, Timothy D.

2017-03-01

We present the Exoplanet Simple Orbit Fitting Toolbox (ExoSOFT), a new, open-source suite to fit the orbital elements of planetary or stellar-mass companions to any combination of radial velocity and astrometric data. To explore the parameter space of Keplerian models, ExoSOFT may be operated with its own multistage sampling approach or interfaced with third-party tools such as emcee. In addition, ExoSOFT is packaged with a collection of post-processing tools to analyze and summarize the results. Although only a few systems have been observed with both radial velocity and direct imaging techniques, this number will increase, thanks to upcoming spacecraft and ground-based surveys. Providing both forms of data enables simultaneous fitting that can help break degeneracies in the orbital elements that arise when only one data type is available. The dynamical mass estimates this approach can produce are important when investigating the formation mechanisms and subsequent evolution of substellar companions. ExoSOFT was verified through fitting to artificial data and was implemented using the Python and Cython programming languages; it is available for public download at https://github.com/kylemede/ExoSOFT under GNU General Public License v3.

Biosynthesis of UDP-GlcNAc, UndPP-GlcNAc and UDP-GlcNAcA Involves Three Easily Distinguished 4-Epimerase Enzymes, Gne, Gnu and GnaB

PubMed Central

Cunneen, Monica M.; Liu, Bin; Wang, Lei; Reeves, Peter R.

2013-01-01

We have undertaken an extensive survey of a group of epimerases originally named Gne, that were thought to be responsible for inter-conversion of UDP-N-acetylglucosamine (UDP-GlcNAc) and UDP-N-acetylgalactosamine (UDP-GalNAc). The analysis builds on recent work clarifying the specificity of some of these epimerases. We find three well defined clades responsible for inter-conversion of the gluco- and galacto-configuration at C4 of different N-acetylhexosamines. Their major biological roles are the formation of UDP-GalNAc, UDP-N-acetylgalactosaminuronic acid (UDP-GalNAcA) and undecaprenyl pyrophosphate-N-acetylgalactosamine (UndPP-GalNAc) from the corresponding glucose forms. We propose that the clade of UDP-GlcNAcA epimerase genes be named gnaB and the clade of UndPP-GlcNAc epimerase genes be named gnu, while the UDP-GlcNAc epimerase genes retain the name gne. The Gne epimerases, as now defined after exclusion of those to be named GnaB or Gnu, are in the same clade as the GalE 4-epimerases for inter-conversion of UDP-glucose (UDP-Glc) and UDP-galactose (UDP-Gal). This work brings clarity to an area that had become quite confusing. The identification of distinct enzymes for epimerisation of UDP-GlcNAc, UDP-GlcNAcA and UndPP-GlcNAc will greatly facilitate allocation of gene function in polysaccharide gene clusters, including those found in bacterial genome sequences. A table of the accession numbers for the 295 proteins used in the analysis is provided to enable the major tree to be regenerated with the inclusion of additional proteins of interest. This and other suggestions for annotation of 4-epimerase genes will facilitate annotation. PMID:23799153

Phyx: phylogenetic tools for unix.

PubMed

Brown, Joseph W; Walker, Joseph F; Smith, Stephen A

2017-06-15

The ease with which phylogenomic data can be generated has drastically escalated the computational burden for even routine phylogenetic investigations. To address this, we present phyx : a collection of programs written in C ++ to explore, manipulate, analyze and simulate phylogenetic objects (alignments, trees and MCMC logs). Modelled after Unix/GNU/Linux command line tools, individual programs perform a single task and operate on standard I/O streams that can be piped to quickly and easily form complex analytical pipelines. Because of the stream-centric paradigm, memory requirements are minimized (often only a single tree or sequence in memory at any instance), and hence phyx is capable of efficiently processing very large datasets. phyx runs on POSIX-compliant operating systems. Source code, installation instructions, documentation and example files are freely available under the GNU General Public License at https://github.com/FePhyFoFum/phyx. eebsmith@umich.edu. Supplementary data are available at Bioinformatics online. © The Author 2017. Published by Oxford University Press.

Phyx: phylogenetic tools for unix

PubMed Central

Brown, Joseph W.; Walker, Joseph F.; Smith, Stephen A.

2017-01-01

Abstract Summary: The ease with which phylogenomic data can be generated has drastically escalated the computational burden for even routine phylogenetic investigations. To address this, we present phyx: a collection of programs written in C ++ to explore, manipulate, analyze and simulate phylogenetic objects (alignments, trees and MCMC logs). Modelled after Unix/GNU/Linux command line tools, individual programs perform a single task and operate on standard I/O streams that can be piped to quickly and easily form complex analytical pipelines. Because of the stream-centric paradigm, memory requirements are minimized (often only a single tree or sequence in memory at any instance), and hence phyx is capable of efficiently processing very large datasets. Availability and Implementation: phyx runs on POSIX-compliant operating systems. Source code, installation instructions, documentation and example files are freely available under the GNU General Public License at https://github.com/FePhyFoFum/phyx Contact: eebsmith@umich.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:28174903

Mads.jl

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vesselinov, Velimir; O'Malley, Daniel; Lin, Youzuo

2016-07-01

Mads.jl (Model analysis and decision support in Julia) is a code that streamlines the process of using data and models for analysis and decision support. It is based on another open-source code developed at LANL and written in C/C++ (MADS; http://mads.lanl.gov; LA-CC-11- 035). Mads.jl can work with external models of arbitrary complexity as well as built-in models of flow and transport in porous media. It enables a number of data- and model-based analyses including model calibration, sensitivity analysis, uncertainty quantification, and decision analysis. The code also can use a series of alternative adaptive computational techniques for Bayesian sampling, Monte Carlo,more » and Bayesian Information-Gap Decision Theory. The code is implemented in the Julia programming language, and has high-performance (parallel) and memory management capabilities. The code uses a series of third party modules developed by others. The code development will also include contributions to the existing third party modules written in Julia; this contributions will be important for the efficient implementation of the algorithm used by Mads.jl. The code also uses a series of LANL developed modules that are developed by Dan O'Malley; these modules will be also a part of the Mads.jl release. Mads.jl will be released under GPL V3 license. The code will be distributed as a Git repo at gitlab.com and github.com. Mads.jl manual and documentation will be posted at madsjulia.lanl.gov.« less

Advanced Computational Framework for Environmental Management ZEM, Version 1.x

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vesselinov, Velimir V.; O'Malley, Daniel; Pandey, Sachin

2016-11-04

Typically environmental management problems require analysis of large and complex data sets originating from concurrent data streams with different data collection frequencies and pedigree. These big data sets require on-the-fly integration into a series of models with different complexity for various types of model analyses where the data are applied as soft and hard model constraints. This is needed to provide fast iterative model analyses based on the latest available data to guide decision-making. Furthermore, the data and model are associated with uncertainties. The uncertainties are probabilistic (e.g. measurement errors) and non-probabilistic (unknowns, e.g. alternative conceptual models characterizing site conditions).more » To address all of these issues, we have developed an integrated framework for real-time data and model analyses for environmental decision-making called ZEM. The framework allows for seamless and on-the-fly integration of data and modeling results for robust and scientifically-defensible decision-making applying advanced decision analyses tools such as Bayesian- Information-Gap Decision Theory (BIG-DT). The framework also includes advanced methods for optimization that are capable of dealing with a large number of unknown model parameters, and surrogate (reduced order) modeling capabilities based on support vector regression techniques. The framework is coded in Julia, a state-of-the-art high-performance programing language (http://julialang.org). The ZEM framework is open-source and can be applied to any environmental management site. The framework will be open-source and released under GPL V3 license.« less

MinFinder: Locating all the local minima of a function

NASA Astrophysics Data System (ADS)

Tsoulos, Ioannis G.; Lagaris, Isaac E.

2006-01-01

A new stochastic clustering algorithm is introduced that aims to locate all the local minima of a multidimensional continuous and differentiable function inside a bounded domain. The accompanying software (MinFinder) is written in ANSI C++. However, the user may code his objective function either in C++, C or Fortran 77. We compare the performance of this new method to the performance of Multistart and Topographical Multilevel Single Linkage Clustering on a set of benchmark problems. Program summaryTitle of program:MinFinder Catalogue identifier:ADWU Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWU Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer for which the program is designed and others on which is has been tested:The tool is designed to be portable in all systems running the GNU C++ compiler Installation:University of Ioannina, Greece Programming language used:GNU-C++, GNU-C, GNU Fortran 77 Memory required to execute with typical data:200 KB No. of bits in a word:32 No. of processors used:1 Has the code been vectorized or parallelized?:no No. of lines in distributed program, including test data, etc.:5797 No. of bytes in distributed program, including test data, etc.:588 121 Distribution format:gzipped tar file Nature of the physical problem:A multitude of problems in science and engineering are often reduced to minimizing a function of many variables. There are instances that a local optimum does not correspond to the desired physical solution and hence the search for a better solution is required. Local optimization techniques can be trapped in any local minimum. Global optimization is then the appropriate tool. For example, solving a non-linear system of equations via optimization, employing a "least squares" type of objective, one may encounter many local minima that do not correspond to solutions, i.e. they are far from zero. Method of solution:Using a uniform pdf, points are sampled from the rectangular search domain. A clustering technique, based on a typical distance and a gradient criterion, is used to decide from which points a local search should be started. The employed local procedure is a BFGS version due to Powell. Further searching is terminated when all the local minima inside the search domain are thought to be found. This is accomplished via the double-box rule. Typical running time:Depending on the objective function

WebGLORE: a web service for Grid LOgistic REgression.

PubMed

Jiang, Wenchao; Li, Pinghao; Wang, Shuang; Wu, Yuan; Xue, Meng; Ohno-Machado, Lucila; Jiang, Xiaoqian

2013-12-15

WebGLORE is a free web service that enables privacy-preserving construction of a global logistic regression model from distributed datasets that are sensitive. It only transfers aggregated local statistics (from participants) through Hypertext Transfer Protocol Secure to a trusted server, where the global model is synthesized. WebGLORE seamlessly integrates AJAX, JAVA Applet/Servlet and PHP technologies to provide an easy-to-use web service for biomedical researchers to break down policy barriers during information exchange. http://dbmi-engine.ucsd.edu/webglore3/. WebGLORE can be used under the terms of GNU general public license as published by the Free Software Foundation.

CVXPY: A Python-Embedded Modeling Language for Convex Optimization.

PubMed

Diamond, Steven; Boyd, Stephen

2016-04-01

CVXPY is a domain-specific language for convex optimization embedded in Python. It allows the user to express convex optimization problems in a natural syntax that follows the math, rather than in the restrictive standard form required by solvers. CVXPY makes it easy to combine convex optimization with high-level features of Python such as parallelism and object-oriented design. CVXPY is available at http://www.cvxpy.org/ under the GPL license, along with documentation and examples.

Mycobacterium avium Genes Associated with the Ability To Form a Biofilm

PubMed Central

Yamazaki, Yoshitaka; Danelishvili, Lia; Wu, Martin; MacNab, Molly; Bermudez, Luiz E.

2006-01-01

Mycobacterium avium is widely distributed in the environment, and it is chiefly found in water and soil. M. avium, as well as Mycobacterium smegmatis, has been recognized to produce a biofilm or biofilm-like structure. We screened an M. avium green fluorescent protein (GFP) promoter library in M. smegmatis for genes involved in biofilm formation on polyvinyl chloride (PVC) plates. Clones associated with increased GFP expression ≥2.0-fold over the baseline were sequenced. Seventeen genes, most encoding proteins of the tricarboxylic acid (TCA) cycle and GDP-mannose and fatty acid biosynthesis, were identified. Their regulation in M. avium was confirmed by examining the expression of a set of genes by real-time PCR after incubation on PVC plates. In addition, screening of 2,000 clones of a transposon mutant bank constructed using M. avium strain A5, a mycobacterial strain with the ability to produce large amounts of biofilm, revealed four mutants with an impaired ability to form biofilm. Genes interrupted by transposons were homologues of M. tuberculosis 6-oxodehydrogenase (sucA), enzymes of the TCA cycle, protein synthetase (pstB), enzymes of glycopeptidolipid (GPL) synthesis, and Rv1565c (a hypothetical membrane protein). In conclusion, it appears that GPL biosynthesis, including the GDP-mannose biosynthesis pathway, is the most important pathway involved in the production of M. avium biofilm. PMID:16391123

Deletion of a dehydratase important for intracellular growth and cording renders rough Mycobacterium abscessus avirulent

PubMed Central

Halloum, Iman; Carrère-Kremer, Séverine; Blaise, Mickael; Viljoen, Albertus; Bernut, Audrey; Le Moigne, Vincent; Vilchèze, Catherine; Guérardel, Yann; Lutfalla, Georges; Herrmann, Jean-Louis; Jacobs, William R.; Kremer, Laurent

2016-01-01

Mycobacterium abscessus (Mabs) is a rapidly growing Mycobacterium and an emerging pathogen in humans. Transitioning from a smooth (S) high-glycopeptidolipid (GPL) producer to a rough (R) low-GPL producer is associated with increased virulence in zebrafish, which involves the formation of massive serpentine cords, abscesses, and rapid larval death. Generating a cord-deficient Mabs mutant would allow us to address the contribution of cording in the physiopathological signs of the R variant. Herein, a deletion mutant of MAB_4780, encoding a dehydratase, distinct from the β-hydroxyacyl-ACP dehydratase HadABC complex, was constructed in the R morphotype. This mutant exhibited an alteration of the mycolic acid composition and a pronounced defect in cording. This correlated with an extremely attenuated phenotype not only in wild-type but also in immunocompromised zebrafish embryos lacking either macrophages or neutrophils. The abolition of granuloma formation in embryos infected with the dehydratase mutant was associated with a failure to replicate in macrophages, presumably due to limited inhibition of the phagolysosomal fusion. Overall, these results indicate that MAB_4780 is required for Mabs to successfully establish acute and lethal infections. Therefore, targeting MAB_4780 may represent an attractive antivirulence strategy to control Mabs infections, refractory to most standard chemotherapeutic interventions. The combination of a dehydratase assay with a high-resolution crystal structure of MAB_4780 opens the way to identify such specific inhibitors. PMID:27385830

Interfaces for Distributed Systems of Information Servers.

ERIC Educational Resources Information Center

Kahle, Brewster M.; And Others

1993-01-01

Describes five interfaces to remote, full-text databases accessed through distributed systems of servers. These are WAIStation for the Macintosh, XWAIS for X-Windows, GWAIS for Gnu-Emacs; SWAIS for dumb terminals, and Rosebud for the Macintosh. Sixteen illustrations provide examples of display screens. Problems and needed improvements are…

GANGA: A tool for computational-task management and easy access to Grid resources

NASA Astrophysics Data System (ADS)

Mościcki, J. T.; Brochu, F.; Ebke, J.; Egede, U.; Elmsheuser, J.; Harrison, K.; Jones, R. W. L.; Lee, H. C.; Liko, D.; Maier, A.; Muraru, A.; Patrick, G. N.; Pajchel, K.; Reece, W.; Samset, B. H.; Slater, M. W.; Soroko, A.; Tan, C. L.; van der Ster, D. C.; Williams, M.

2009-11-01

In this paper, we present the computational task-management tool GANGA, which allows for the specification, submission, bookkeeping and post-processing of computational tasks on a wide set of distributed resources. GANGA has been developed to solve a problem increasingly common in scientific projects, which is that researchers must regularly switch between different processing systems, each with its own command set, to complete their computational tasks. GANGA provides a homogeneous environment for processing data on heterogeneous resources. We give examples from High Energy Physics, demonstrating how an analysis can be developed on a local system and then transparently moved to a Grid system for processing of all available data. GANGA has an API that can be used via an interactive interface, in scripts, or through a GUI. Specific knowledge about types of tasks or computational resources is provided at run-time through a plugin system, making new developments easy to integrate. We give an overview of the GANGA architecture, give examples of current use, and demonstrate how GANGA can be used in many different areas of science. Catalogue identifier: AEEN_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEN_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL No. of lines in distributed program, including test data, etc.: 224 590 No. of bytes in distributed program, including test data, etc.: 14 365 315 Distribution format: tar.gz Programming language: Python Computer: personal computers, laptops Operating system: Linux/Unix RAM: 1 MB Classification: 6.2, 6.5 Nature of problem: Management of computational tasks for scientific applications on heterogenous distributed systems, including local, batch farms, opportunistic clusters and Grids. Solution method: High-level job management interface, including command line, scripting and GUI components. Restrictions: Access to the distributed resources depends on the installed, 3rd party software such as batch system client or Grid user interface.

CVXPY: A Python-Embedded Modeling Language for Convex Optimization

PubMed Central

Diamond, Steven; Boyd, Stephen

2016-01-01

CVXPY is a domain-specific language for convex optimization embedded in Python. It allows the user to express convex optimization problems in a natural syntax that follows the math, rather than in the restrictive standard form required by solvers. CVXPY makes it easy to combine convex optimization with high-level features of Python such as parallelism and object-oriented design. CVXPY is available at http://www.cvxpy.org/ under the GPL license, along with documentation and examples. PMID:27375369

Modeling and Simulation of Fleet Air Defense Systems Using EADSIM

DTIC Science & Technology

1993-06-01

LT DAVID VAN VELDHUIZEN PHILLIPS LABORATORY/WST 3550ABERDEEN AVE SE KIRTLAND AFB NM 87117-5776 85 PLESSEY POC: Paul Markwardt Addr: PLESSEY ELECTRONICS...LAIL, JR. Addr: PEO, GPALS ATTN SFAE-GPL-TMD-SI-B (LAIL) PO BOX 1500 HUNTSVILLE AL 35807-301 84 PHILLIPS LABORATORY POC: L. David Van Velclhuizen Addr...SHURE PO BOX 92957 EL SEGUNDO CA 90009-2957 107 TRW-HUNTSVILLE POC: Don Owens Addr: TRW 213 WYNN DRIVE ATTN DON OWENS HUNTSVILLE AL 35805 108 TRW

QuTiP: An open-source Python framework for the dynamics of open quantum systems

NASA Astrophysics Data System (ADS)

Johansson, J. R.; Nation, P. D.; Nori, Franco

2012-08-01

We present an object-oriented open-source framework for solving the dynamics of open quantum systems written in Python. Arbitrary Hamiltonians, including time-dependent systems, may be built up from operators and states defined by a quantum object class, and then passed on to a choice of master equation or Monte Carlo solvers. We give an overview of the basic structure for the framework before detailing the numerical simulation of open system dynamics. Several examples are given to illustrate the build up to a complete calculation. Finally, we measure the performance of our library against that of current implementations. The framework described here is particularly well suited to the fields of quantum optics, superconducting circuit devices, nanomechanics, and trapped ions, while also being ideal for use in classroom instruction. Catalogue identifier: AEMB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMB_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 16 482 No. of bytes in distributed program, including test data, etc.: 213 438 Distribution format: tar.gz Programming language: Python Computer: i386, x86-64 Operating system: Linux, Mac OSX, Windows RAM: 2+ Gigabytes Classification: 7 External routines: NumPy (http://numpy.scipy.org/), SciPy (http://www.scipy.org/), Matplotlib (http://matplotlib.sourceforge.net/) Nature of problem: Dynamics of open quantum systems. Solution method: Numerical solutions to Lindblad master equation or Monte Carlo wave function method. Restrictions: Problems must meet the criteria for using the master equation in Lindblad form. Running time: A few seconds up to several tens of minutes, depending on size of underlying Hilbert space.

Sharing electronic structure and crystallographic data with ETSF_IO

NASA Astrophysics Data System (ADS)

Caliste, D.; Pouillon, Y.; Verstraete, M. J.; Olevano, V.; Gonze, X.

2008-11-01

We present a library of routines whose main goal is to read and write exchangeable files (NetCDF file format) storing electronic structure and crystallographic information. It is based on the specification agreed inside the European Theoretical Spectroscopy Facility (ETSF). Accordingly, this library is nicknamed ETSF_IO. The purpose of this article is to give both an overview of the ETSF_IO library and a closer look at its usage. ETSF_IO is designed to be robust and easy to use, close to Fortran read and write routines. To facilitate its adoption, a complete documentation of the input and output arguments of the routines is available in the package, as well as six tutorials explaining in detail various possible uses of the library routines. Catalogue identifier: AEBG_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBG_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Gnu Lesser General Public License No. of lines in distributed program, including test data, etc.: 63 156 No. of bytes in distributed program, including test data, etc.: 363 390 Distribution format: tar.gz Programming language: Fortran 95 Computer: All systems with a Fortran95 compiler Operating system: All systems with a Fortran95 compiler Classification: 7.3, 8 External routines: NetCDF, http://www.unidata.ucar.edu/software/netcdf Nature of problem: Store and exchange electronic structure data and crystallographic data independently of the computational platform, language and generating software Solution method: Implement a library based both on NetCDF file format and an open specification (http://etsf.eu/index.php?page=standardization)

SCAMP: Automatic Astrometric and Photometric Calibration

NASA Astrophysics Data System (ADS)

Bertin, Emmanuel

2010-10-01

Astrometric and photometric calibrations have remained the most tiresome step in the reduction of large imaging surveys. SCAMP has been written to address this problem. The program efficiently computes accurate astrometric and photometric solutions for any arbitrary sequence of FITS images in a completely automatic way. SCAMP is released under the GNU General Public License.

It's Time to Consider Open Source Software

ERIC Educational Resources Information Center

Pfaffman, Jay

2007-01-01

In 1985 Richard Stallman, a computer programmer, released "The GNU Manifesto" in which he proclaimed a golden rule: One must share computer programs. Software vendors required him to agree to license agreements that forbade sharing programs with others, but he refused to "break solidarity" with other computer users whom he assumed also wanted to…

Design, Development, and Testing of a Network Frequency Selection Service (NFSS)

DTIC Science & Technology

1994-02-14

mercial simulation software (Sim++), word processor ( FrameMaker ), editor (Gnu Emacs), software ver- sion control (Revision Control System (RCS)), system...of FrameMaker ".mif" files. When viewed using FrameMaker or a PostScript reader, each page of results appears as two columns by four rows of graphics

Modular Open-Source Software for Item Factor Analysis

ERIC Educational Resources Information Center

Pritikin, Joshua N.; Hunter, Micheal D.; Boker, Steven M.

2015-01-01

This article introduces an item factor analysis (IFA) module for "OpenMx," a free, open-source, and modular statistical modeling package that runs within the R programming environment on GNU/Linux, Mac OS X, and Microsoft Windows. The IFA module offers a novel model specification language that is well suited to programmatic generation…

Carnivore fecal chemicals suppress feeding by Alpine goats (Capra hircus).

PubMed

Weldon, P J; Graham, D P; Mears, L P

1993-12-01

The efficacy of carnivore and ungulate fecal chemicals in suppressing the feeding behavior of Alpine goats (Capra hircus) was examined. In the first four experiments, goats were offered food covered with paper strips treated with fecal extracts of the Bengal tiger, Siberian tiger, African lion, and brown bear, respectively; food covered with solvent-treated and untreated (plain) papers served as controls in each experiment. Goats made fewer head entries into, and ate less food from, buckets containing fecal extracts. In the fifth experiment, goats were offered food covered with paper strips treated with fecal extracts of the puma, Dorcas gazelle, white-bearded gnu, and conspecifics; food covered with solvent-treated and plain papers again served as controls. The amounts of food consumed from buckets containing puma, gazelle, gnu, and solvent treatments were statistically indistinguishable, but less food was consumed from them than from buckets containing the goat-scented or plain papers. No significant differences among treatments were detected with respect to head entries. Field experiments are needed on the use of predator-derived chemicals to reduce damage by goats to vegetation.

LAURA Users Manual: 5.3-48528

NASA Technical Reports Server (NTRS)

Mazaheri, Alireza; Gnoffo, Peter A.; Johnston, Chirstopher O.; Kleb, Bil

2010-01-01

This users manual provides in-depth information concerning installation and execution of LAURA, version 5. LAURA is a structured, multi-block, computational aerothermodynamic simulation code. Version 5 represents a major refactoring of the original Fortran 77 LAURA code toward a modular structure afforded by Fortran 95. The refactoring improved usability and maintainability by eliminating the requirement for problem-dependent re-compilations, providing more intuitive distribution of functionality, and simplifying interfaces required for multi-physics coupling. As a result, LAURA now shares gas-physics modules, MPI modules, and other low-level modules with the FUN3D unstructured-grid code. In addition to internal refactoring, several new features and capabilities have been added, e.g., a GNU-standard installation process, parallel load balancing, automatic trajectory point sequencing, free-energy minimization, and coupled ablation and flowfield radiation.

LFQuant: a label-free fast quantitative analysis tool for high-resolution LC-MS/MS proteomics data.

PubMed

Zhang, Wei; Zhang, Jiyang; Xu, Changming; Li, Ning; Liu, Hui; Ma, Jie; Zhu, Yunping; Xie, Hongwei

2012-12-01

Database searching based methods for label-free quantification aim to reconstruct the peptide extracted ion chromatogram based on the identification information, which can limit the search space and thus make the data processing much faster. The random effect of the MS/MS sampling can be remedied by cross-assignment among different runs. Here, we present a new label-free fast quantitative analysis tool, LFQuant, for high-resolution LC-MS/MS proteomics data based on database searching. It is designed to accept raw data in two common formats (mzXML and Thermo RAW), and database search results from mainstream tools (MASCOT, SEQUEST, and X!Tandem), as input data. LFQuant can handle large-scale label-free data with fractionation such as SDS-PAGE and 2D LC. It is easy to use and provides handy user interfaces for data loading, parameter setting, quantitative analysis, and quantitative data visualization. LFQuant was compared with two common quantification software packages, MaxQuant and IDEAL-Q, on the replication data set and the UPS1 standard data set. The results show that LFQuant performs better than them in terms of both precision and accuracy, and consumes significantly less processing time. LFQuant is freely available under the GNU General Public License v3.0 at http://sourceforge.net/projects/lfquant/. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

An upgraded version of the generator BCVEGPY2.0 for hadronic production of B meson and its excited states

NASA Astrophysics Data System (ADS)

Chang, Chao-Hsi; Wang, Jian-Xiong; Wu, Xing-Gang

2006-11-01

An upgraded version of the package BCVEGPY2.0: [C.-H. Chang, J.-X. Wang, X.-G. Wu, Comput. Phys. Commun. 174 (2006) 241] is presented, which works under LINUX system and is named as BCVEGPY2.1. With the version and a GNU C compiler additionally, users may simulate the B-events in various experimental environments very conveniently. It has been manipulated in better modularity and code reusability (less cross communication among various modules) than BCVEGPY2.0 has. Furthermore, in the upgraded version a special execution is arranged as that the GNU command make compiles a requested code with the help of a master makefile in main code directory, and then builds an executable file with the default name run. Finally, this paper may also be considered as an erratum, i.e., typo errors in BCVEGPY2.0 and corrections accordingly have been listed. New version program (BCVEGPY2.1) summaryTitle of program: BCVEGPY2.1 Catalogue identifier: ADTJ_v2_1 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTJ_v2_1 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Reference to original program: BCVEGPY2.0 Reference in CPC: Comput. Phys. Commun. 174 (2006) 241 Does the new version supersede the old program: No Computer: Any LINUX based on PC with FORTRAN 77 or FORTRAN 90 and GNU C compiler as well Operating systems: LINUX Programming language used: FORTRAN 77/90 Memory required to execute with typical data: About 2.0 MB No. of lines in distributed program, including test data, etc.: 31 521 No. of bytes in distributed program, including test data, etc.: 1 310 179 Distribution format: tar.gz Nature of physical problem: Hadronic production of B meson itself and its excited states Method of solution: The code with option can generate weighted and unweighted events. An interface to PYTHIA is provided to meet the needs of jets hadronization in the production. Restrictions on the complexity of the problem: The hadronic production of (cb¯)-quarkonium in S-wave and P-wave states via the mechanism of gluon-gluon fusion are given by the so-called 'complete calculation' approach. Reasons for new version: Responding to the feedback from users, we rearrange the program in a convenient way and then it can be easily adopted by the users to do the simulations according to their own experimental environment (e.g. detector acceptances and experimental cuts). We have paid many efforts to rearrange the program into several modules with less cross communication among the modules, the main program is slimmed down and all the further actions are decoupled from the main program and can be easily called for various purposes. Typical running time: The typical running time is machine and user-parameters dependent. Typically, for production of the S-wave (cb¯)-quarkonium, when IDWTUP = 1, it takes about 20 hour on a 1.8 GHz Intel P4-processor machine to generate 1000 events; however, when IDWTUP = 3, to generate 10 6 events it takes about 40 minutes only. Of the production, the time for the P-wave (cb¯)-quarkonium will take almost two times longer than that for its S-wave quarkonium. Summary of the changes (improvements): (1) The structure and organization of the program have been changed a lot. The new version package BCVEGPY2.1 has been divided into several modules with less cross communication among the modules (some old version source files are divided into several parts for the purpose). The main program is slimmed down and all the further actions are decoupled from the main program so that they can be easily called for various applications. All of the Fortran codes are organized in the main code directory named as bcvegpy2.1, which contains the main program, all of its prerequisite files and subsidiary 'folders' (subdirectory to the main code directory). The method for setting the parameter is the same as that of the previous versions [C.-H. Chang, C. Driouich, P. Eerola, X.-G. Wu, Comput. Phys. Commun. 159 (2004) 192, hep-ph/0309120. [1

WebGLORE: a Web service for Grid LOgistic REgression

PubMed Central

Jiang, Wenchao; Li, Pinghao; Wang, Shuang; Wu, Yuan; Xue, Meng; Ohno-Machado, Lucila; Jiang, Xiaoqian

2013-01-01

WebGLORE is a free web service that enables privacy-preserving construction of a global logistic regression model from distributed datasets that are sensitive. It only transfers aggregated local statistics (from participants) through Hypertext Transfer Protocol Secure to a trusted server, where the global model is synthesized. WebGLORE seamlessly integrates AJAX, JAVA Applet/Servlet and PHP technologies to provide an easy-to-use web service for biomedical researchers to break down policy barriers during information exchange. Availability and implementation: http://dbmi-engine.ucsd.edu/webglore3/. WebGLORE can be used under the terms of GNU general public license as published by the Free Software Foundation. Contact: x1jiang@ucsd.edu PMID:24072732

The PLUTO code for astrophysical gasdynamics .

NASA Astrophysics Data System (ADS)

Mignone, A.

Present numerical codes appeal to a consolidated theory based on finite difference and Godunov-type schemes. In this context we have developed a versatile numerical code, PLUTO, suitable for the solution of high-mach number flow in 1, 2 and 3 spatial dimensions and different systems of coordinates. Different hydrodynamic modules and algorithms may be independently selected to properly describe Newtonian, relativistic, MHD, or relativistic MHD fluids. The modular structure exploits a general framework for integrating a system of conservation laws, built on modern Godunov-type shock-capturing schemes. The code is freely distributed under the GNU public license and it is available for download to the astrophysical community at the URL http://plutocode.to.astro.it.

Sequence alignment visualization in HTML5 without Java.

PubMed

Gille, Christoph; Birgit, Weyand; Gille, Andreas

2014-01-01

Java has been extensively used for the visualization of biological data in the web. However, the Java runtime environment is an additional layer of software with an own set of technical problems and security risks. HTML in its new version 5 provides features that for some tasks may render Java unnecessary. Alignment-To-HTML is the first HTML-based interactive visualization for annotated multiple sequence alignments. The server side script interpreter can perform all tasks like (i) sequence retrieval, (ii) alignment computation, (iii) rendering, (iv) identification of a homologous structural models and (v) communication with BioDAS-servers. The rendered alignment can be included in web pages and is displayed in all browsers on all platforms including touch screen tablets. The functionality of the user interface is similar to legacy Java applets and includes color schemes, highlighting of conserved and variable alignment positions, row reordering by drag and drop, interlinked 3D visualization and sequence groups. Novel features are (i) support for multiple overlapping residue annotations, such as chemical modifications, single nucleotide polymorphisms and mutations, (ii) mechanisms to quickly hide residue annotations, (iii) export to MS-Word and (iv) sequence icons. Alignment-To-HTML, the first interactive alignment visualization that runs in web browsers without additional software, confirms that to some extend HTML5 is already sufficient to display complex biological data. The low speed at which programs are executed in browsers is still the main obstacle. Nevertheless, we envision an increased use of HTML and JavaScript for interactive biological software. Under GPL at: http://www.bioinformatics.org/strap/toHTML/.

GMES: A Python package for solving Maxwell’s equations using the FDTD method

NASA Astrophysics Data System (ADS)

Chun, Kyungwon; Kim, Huioon; Kim, Hyounggyu; Jung, Kil Su; Chung, Youngjoo

2013-04-01

This paper describes GMES, a free Python package for solving Maxwell’s equations using the finite-difference time-domain (FDTD) method. The design of GMES follows the object-oriented programming (OOP) approach and adopts a unique design strategy where the voxels in the computational domain are grouped and then updated according to its material type. This piecewise updating scheme ensures that GMES can adopt OOP without losing its simple structure and time-stepping speed. The users can easily add various material types, sources, and boundary conditions into their code using the Python programming language. The key design features, along with the supported material types, excitation sources, boundary conditions and parallel calculations employed in GMES are also described in detail. Catalog identifier: AEOK_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOK_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU General Public License v3.0 No. of lines in distributed program, including test data, etc.: 17700 No. of bytes in distributed program, including test data, etc.: 89878 Distribution format: tar.gz Programming language: C++, Python. Computer: Any computer with a Unix-like system with a C++ compiler, and a Python interpreter; developed on 2.53 GHz Intel CoreTM i3. Operating system: Any Unix-like system; developed under Ubuntu 12.04 LTS 64 bit. Has the code been vectorized or parallelized?: Yes. Parallelized with MPI directives (optional). RAM: Problem dependent (a simulation with real valued electromagnetic field uses roughly 0.18 KB per Yee cell.) Classification: 10. External routines: SWIG [1], Cython [2], NumPy [3], SciPy [4], matplotlib [5], MPI for Python [6] Nature of problem: Classical electrodynamics Solution method: Finite-difference time-domain (FDTD) method Additional comments: This article describes version 0.9.5. The most recent version can be downloaded at the GMES project homepage [7]. Running time: Problem dependent (a simulation with real valued electromagnetic field takes typically about 0.16 μs per Yee cell per time-step.) SWIG, http://www.swig.org. Cython, http://www.cython.org. NumPy, http://numpy.scipy.org. SciPy, http://www.scipy.org. matplotlib, http://matplotlib.sourceforge.net. MPI for Python, http://mpi4py.scipy.org. GMES, http://sourceforge.net/projects/gmes.

Tera-Op Reliable Intelligently Adaptive Processing System (TRIPS)

DTIC Science & Technology

2004-04-01

flop creates a loadable FIFO queue, fifo pload. A prototype of the HML simulator is implemented using a functional language OCaml . The language type...Flow . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16 7.1.2 Hardware Meta Language ...operates on the TRIPS Intermediate Language (TIL) produced by the Scale compiler. We also adapted the gnu binary utilities to implement an assembler and

autokonf - A Configuration Script Generator Implemented in Perl

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reus, J F

This paper discusses configuration scripts in general and the scripting language issues involved. A brief description of GNU autoconf is provided along with a contrasting overview of autokonf, a configuration script generator implemented in Perl, whose macros are implemented in Perl, generating a configuration script in Perl. It is very portable, easily extensible, and readily mastered.

Distributed Transmitter Localization by Power Difference of Arrival (PDOA) on a Network of GNU Radio Sensors

DTIC Science & Technology

2015-02-03

requiring the least hardware investment is to localize by received signal strength [1, 4, 5]. Because our intended scenario of low-complexity...MHz were taken with a spectrum analyzer program on the USRP and a range finder was used to measure the distance between the emitter and sensor

Cross-Border Collaboration in History among Nordic Students: A Case Study about Creating Innovative ICT Didactic Models

ERIC Educational Resources Information Center

Spante, Maria; Karlsen, Asgjerd Vea; Nortvig, Anne-Mette; Christiansen, Rene B.

2014-01-01

Gränsöverskridande Nordisk Undervisning/Utdanelse (GNU, meaning Cross-Border Nordic Education), the larger Nordic project, under which this case study was carried out, aims at developing innovative, cross-border teaching models in different subject domains in elementary school, including mathematics, language, science, social studies and history.…

esATAC: An Easy-to-use Systematic pipeline for ATAC-seq data analysis.

PubMed

Wei, Zheng; Zhang, Wei; Fang, Huan; Li, Yanda; Wang, Xiaowo

2018-03-07

ATAC-seq is rapidly emerging as one of the major experimental approaches to probe chromatin accessibility genome-wide. Here, we present "esATAC", a highly integrated easy-to-use R/Bioconductor package, for systematic ATAC-seq data analysis. It covers essential steps for full analyzing procedure, including raw data processing, quality control and downstream statistical analysis such as peak calling, enrichment analysis and transcription factor footprinting. esATAC supports one command line execution for preset pipelines, and provides flexible interfaces for building customized pipelines. esATAC package is open source under the GPL-3.0 license. It is implemented in R and C ++. Source code and binaries for Linux, MAC OS X and Windows are available through Bioconductor https://www.bioconductor.org/packages/release/bioc/html/esATAC.html). xwwang@tsinghua.edu.cn. Supplementary data are available at Bioinformatics online.

diffuStats: an R package to compute diffusion-based scores on biological networks.

PubMed

Picart-Armada, Sergio; Thompson, Wesley K; Buil, Alfonso; Perera-Lluna, Alexandre

2018-02-01

Label propagation and diffusion over biological networks are a common mathematical formalism in computational biology for giving context to molecular entities and prioritizing novel candidates in the area of study. There are several choices in conceiving the diffusion process-involving the graph kernel, the score definitions and the presence of a posterior statistical normalization-which have an impact on the results. This manuscript describes diffuStats, an R package that provides a collection of graph kernels and diffusion scores, as well as a parallel permutation analysis for the normalized scores, that eases the computation of the scores and their benchmarking for an optimal choice. The R package diffuStats is publicly available in Bioconductor, https://bioconductor.org, under the GPL-3 license. sergi.picart@upc.edu. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

EDEN: evolutionary dynamics within environments

PubMed Central

Münch, Philipp C.; Stecher, Bärbel; McHardy, Alice C.

2017-01-01

Abstract Summary Metagenomics revolutionized the field of microbial ecology, giving access to Gb-sized datasets of microbial communities under natural conditions. This enables fine-grained analyses of the functions of community members, studies of their association with phenotypes and environments, as well as of their microevolution and adaptation to changing environmental conditions. However, phylogenetic methods for studying adaptation and evolutionary dynamics are not able to cope with big data. EDEN is the first software for the rapid detection of protein families and regions under positive selection, as well as their associated biological processes, from meta- and pangenome data. It provides an interactive result visualization for detailed comparative analyses. Availability and implementation EDEN is available as a Docker installation under the GPL 3.0 license, allowing its use on common operating systems, at http://www.github.com/hzi-bifo/eden. Contact alice.mchardy@helmholtz-hzi.de Supplementary information Supplementary data are available at Bioinformatics online. PMID:28637301

Convis: A Toolbox to Fit and Simulate Filter-Based Models of Early Visual Processing

PubMed Central

Huth, Jacob; Masquelier, Timothée; Arleo, Angelo

2018-01-01

We developed Convis, a Python simulation toolbox for large scale neural populations which offers arbitrary receptive fields by 3D convolutions executed on a graphics card. The resulting software proves to be flexible and easily extensible in Python, while building on the PyTorch library (The Pytorch Project, 2017), which was previously used successfully in deep learning applications, for just-in-time optimization and compilation of the model onto CPU or GPU architectures. An alternative implementation based on Theano (Theano Development Team, 2016) is also available, although not fully supported. Through automatic differentiation, any parameter of a specified model can be optimized to approach a desired output which is a significant improvement over e.g., Monte Carlo or particle optimizations without gradients. We show that a number of models including even complex non-linearities such as contrast gain control and spiking mechanisms can be implemented easily. We show in this paper that we can in particular recreate the simulation results of a popular retina simulation software VirtualRetina (Wohrer and Kornprobst, 2009), with the added benefit of providing (1) arbitrary linear filters instead of the product of Gaussian and exponential filters and (2) optimization routines utilizing the gradients of the model. We demonstrate the utility of 3d convolution filters with a simple direction selective filter. Also we show that it is possible to optimize the input for a certain goal, rather than the parameters, which can aid the design of experiments as well as closed-loop online stimulus generation. Yet, Convis is more than a retina simulator. For instance it can also predict the response of V1 orientation selective cells. Convis is open source under the GPL-3.0 license and available from https://github.com/jahuth/convis/ with documentation at https://jahuth.github.io/convis/. PMID:29563867

Hierarchical Image Segmentation of Remotely Sensed Data using Massively Parallel GNU-LINUX Software

NASA Technical Reports Server (NTRS)

Tilton, James C.

2003-01-01

A hierarchical set of image segmentations is a set of several image segmentations of the same image at different levels of detail in which the segmentations at coarser levels of detail can be produced from simple merges of regions at finer levels of detail. In [1], Tilton, et a1 describes an approach for producing hierarchical segmentations (called HSEG) and gave a progress report on exploiting these hierarchical segmentations for image information mining. The HSEG algorithm is a hybrid of region growing and constrained spectral clustering that produces a hierarchical set of image segmentations based on detected convergence points. In the main, HSEG employs the hierarchical stepwise optimization (HSWO) approach to region growing, which was described as early as 1989 by Beaulieu and Goldberg. The HSWO approach seeks to produce segmentations that are more optimized than those produced by more classic approaches to region growing (e.g. Horowitz and T. Pavlidis, [3]). In addition, HSEG optionally interjects between HSWO region growing iterations, merges between spatially non-adjacent regions (i.e., spectrally based merging or clustering) constrained by a threshold derived from the previous HSWO region growing iteration. While the addition of constrained spectral clustering improves the utility of the segmentation results, especially for larger images, it also significantly increases HSEG s computational requirements. To counteract this, a computationally efficient recursive, divide-and-conquer, implementation of HSEG (RHSEG) was devised, which includes special code to avoid processing artifacts caused by RHSEG s recursive subdivision of the image data. The recursive nature of RHSEG makes for a straightforward parallel implementation. This paper describes the HSEG algorithm, its recursive formulation (referred to as RHSEG), and the implementation of RHSEG using massively parallel GNU-LINUX software. Results with Landsat TM data are included comparing RHSEG with classic region growing.

Automatic Astrometric and Photometric Calibration with SCAMP

NASA Astrophysics Data System (ADS)

Bertin, E.

2006-07-01

Astrometric and photometric calibrations have remained the most tiresome step in the reduction of large imaging surveys. I present a new software package, SCAMP which has been written to address this problem. SCAMP efficiently computes accurate astrometric and photometric solutions for any arbitrary sequence of FITS images in a completely automatic way. SCAMP is released under the GNU General Public Licence.

Development of a Multi-frequency Interferometer Telescope for Radio Astronomy (MITRA)

NASA Astrophysics Data System (ADS)

Ingala, Dominique Guelord Kumamputu

2015-03-01

This dissertation describes the development and construction of the Multi-frequency Interferometer Telescope for Radio Astronomy (MITRA) at the Durban University of Technology. The MITRA station consists of 2 antenna arrays separated by a baseline distance of 8 m. Each array consists of 8 Log-Periodic Dipole Antennas (LPDAs) operating from 200 MHz to 800 MHz. The design and construction of the LPDA antenna and receiver system is described. The receiver topology provides an equivalent noise temperature of 113.1 K and 55.1 dB of gain. The Intermediate Frequency (IF) stage was designed to produce a fixed IF frequency of 800 MHz. The digital Back-End and correlator were implemented using a low cost Software Defined Radio (SDR) platform and Gnu-Radio software. Gnu-Octave was used for data analysis to generate the relevant received signal parameters including total power, real, and imaginary, magnitude and phase components. Measured results show that interference fringes were successfully detected within the bandwidth of the receiver using a Radio Frequency (RF) generator as a simulated source. This research was presented at the IEEE Africon 2013 / URSI Session Mauritius, and published in the proceedings.

cit: hypothesis testing software for mediation analysis in genomic applications.

PubMed

Millstein, Joshua; Chen, Gary K; Breton, Carrie V

2016-08-01

The challenges of successfully applying causal inference methods include: (i) satisfying underlying assumptions, (ii) limitations in data/models accommodated by the software and (iii) low power of common multiple testing approaches. The causal inference test (CIT) is based on hypothesis testing rather than estimation, allowing the testable assumptions to be evaluated in the determination of statistical significance. A user-friendly software package provides P-values and optionally permutation-based FDR estimates (q-values) for potential mediators. It can handle single and multiple binary and continuous instrumental variables, binary or continuous outcome variables and adjustment covariates. Also, the permutation-based FDR option provides a non-parametric implementation. Simulation studies demonstrate the validity of the cit package and show a substantial advantage of permutation-based FDR over other common multiple testing strategies. The cit open-source R package is freely available from the CRAN website (https://cran.r-project.org/web/packages/cit/index.html) with embedded C ++ code that utilizes the GNU Scientific Library, also freely available (http://www.gnu.org/software/gsl/). joshua.millstein@usc.edu Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

MNPBEM - A Matlab toolbox for the simulation of plasmonic nanoparticles

NASA Astrophysics Data System (ADS)

Hohenester, Ulrich; Trügler, Andreas

2012-02-01

MNPBEM is a Matlab toolbox for the simulation of metallic nanoparticles (MNP), using a boundary element method (BEM) approach. The main purpose of the toolbox is to solve Maxwell's equations for a dielectric environment where bodies with homogeneous and isotropic dielectric functions are separated by abrupt interfaces. Although the approach is in principle suited for arbitrary body sizes and photon energies, it is tested (and probably works best) for metallic nanoparticles with sizes ranging from a few to a few hundreds of nanometers, and for frequencies in the optical and near-infrared regime. The toolbox has been implemented with Matlab classes. These classes can be easily combined, which has the advantage that one can adapt the simulation programs flexibly for various applications. Program summaryProgram title: MNPBEM Catalogue identifier: AEKJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKJ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License v2 No. of lines in distributed program, including test data, etc.: 15 700 No. of bytes in distributed program, including test data, etc.: 891 417 Distribution format: tar.gz Programming language: Matlab 7.11.0 (R2010b) Computer: Any which supports Matlab 7.11.0 (R2010b) Operating system: Any which supports Matlab 7.11.0 (R2010b) RAM: ⩾1 GByte Classification: 18 Nature of problem: Solve Maxwell's equations for dielectric particles with homogeneous dielectric functions separated by abrupt interfaces. Solution method: Boundary element method using electromagnetic potentials. Running time: Depending on surface discretization between seconds and hours.

Dr TIM: Ray-tracer TIM, with additional specialist scientific capabilities

NASA Astrophysics Data System (ADS)

Oxburgh, Stephen; Tyc, Tomáš; Courtial, Johannes

2014-03-01

We describe several extensions to TIM, a raytracing program for ray-optics research. These include relativistic raytracing; simulation of the external appearance of Eaton lenses, Luneburg lenses and generalised focusing gradient-index lens (GGRIN) lenses, which are types of perfect imaging devices; raytracing through interfaces between spaces with different optical metrics; and refraction with generalised confocal lenslet arrays, which are particularly versatile METATOYs. Catalogue identifier: AEKY_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKY_v2_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licencing provisions: GNU General Public License No. of lines in distributed program, including test data, etc.: 106905 No. of bytes in distributed program, including test data, etc.: 6327715 Distribution format: tar.gz Programming language: Java. Computer: Any computer capable of running the Java Virtual Machine (JVM) 1.6. Operating system: Any, developed under Mac OS X Version 10.6 and 10.8.3. RAM: Typically 130 MB (interactive version running under Mac OS X Version 10.8.3) Classification: 14, 18. Catalogue identifier of previous version: AEKY_v1_0 Journal reference of previous version: Comput. Phys. Comm. 183(2012)711 External routines: JAMA [1] (source code included) Does the new version supersede the previous version?: Yes Nature of problem: Visualisation of scenes that include scene objects that create wave-optically forbidden light-ray fields. Solution method: Ray tracing. Reasons for new version: Significant extension of the capabilities (see Summary of revisions), as demanded by our research. Summary of revisions: Added capabilities include the simulation of different types of camera moving at relativistic speeds relative to the scene; visualisation of the external appearance of generalised focusing gradient-index (GGRIN) lenses, including Maxwell fisheye, Eaton and Luneburg lenses; calculation of refraction at the interface between spaces with different optical metrics; and handling of generalised confocal lenslet arrays (gCLAs), a new type of METATOY. Unusual features: Specifically designed to visualise wave-optically forbidden light-ray fields; can visualise ray trajectories and geometric optic transformations; can simulate photos taken with different types of camera moving at relativistic speeds, interfaces between spaces with different optical metrics, the view through METATOYs and generalised focusing gradient-index lenses; can create anaglyphs (for viewing with coloured “3D glasses”), HDMI-1.4a standard 3D images, and random-dot autostereograms of the scene; integrable into web pages. Running time: Problem-dependent; typically seconds for a simple scene. References: [1] JAMA: A Java Matrix Package, http://math.nist.gov/javanumerics/jama/

Substrate Efflux Propensity Is the Key Determinant of Ca2+-independent Phospholipase A-β (iPLAβ)-mediated Glycerophospholipid Hydrolysis*

PubMed Central

Batchu, Krishna Chaithanya; Hokynar, Kati; Jeltsch, Michael; Mattonet, Kenny; Somerharju, Pentti

2015-01-01

The A-type phospholipases (PLAs) are key players in glycerophospholipid (GPL) homeostasis and in mammalian cells; Ca2+-independent PLA-β (iPLAβ) in particular has been implicated in this essential process. However, the regulation of this enzyme, which is necessary to avoid futile competition between synthesis and degradation, is not understood. Recently, we provided evidence that the efflux of the substrate molecules from the bilayer is the rate-limiting step in the hydrolysis of GPLs by some secretory (nonhomeostatic) PLAs. To study whether this is the case with iPLAβ as well, a mass spectrometric assay was employed to determine the rate of hydrolysis of multiple saturated and unsaturated GPL species in parallel using micelles or vesicle bilayers as the macrosubstrate. With micelles, the hydrolysis decreased with increasing acyl chain length independent of unsaturation, and modest discrimination between acyl positional isomers was observed, presumably due to the differences in the structure of the sn-1 and sn-2 acyl-binding sites of the protein. In striking contrast, no significant discrimination between positional isomers was observed with bilayers, and the rate of hydrolysis decreased with the acyl chain length logarithmically and far more than with micelles. These data provide compelling evidence that efflux of the substrate molecule from the bilayer, which also decreases monotonously with acyl chain length, is the rate-determining step in iPLAβ-mediated hydrolysis of GPLs in membranes. This finding is intriguing as it may help to understand how homeostatic PLAs are regulated and how degradation and biosynthesis are coordinated. PMID:25713085

NavMol 3.0: enabling the representation of metabolic reactions by blind users.

PubMed

Binev, Yuri; Peixoto, Daniela; Pereira, Florbela; Rodrigues, Ian; Cavaco, Sofia; Lobo, Ana M; Aires-de-Sousa, João

2018-01-01

The representation of metabolic reactions strongly relies on visualization, which is a major barrier for blind users. The NavMol software renders the communication and interpretation of molecular structures and reactions accessible by integrating chemoinformatics and assistive technology. NavMol 3.0 provides a molecular editor for metabolic reactions. The user can start with templates of reactions and build from such cores. Atom-to-atom mapping enables changes in the reactants to be reflected in the products (and vice-versa) and the reaction centres to be automatically identified. Blind users can easily interact with the software using the keyboard and text-to-speech technology. NavMol 3.0 is free and open source under the GNU general public license (GPLv3), and can be downloaded at http://sourceforge.net/projects/navmol as a JAR file. joao@airesdesousa.com. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

S2PLOT: Three-dimensional (3D) Plotting Library

NASA Astrophysics Data System (ADS)

Barnes, D. G.; Fluke, C. J.; Bourke, P. D.; Parry, O. T.

2011-03-01

We present a new, three-dimensional (3D) plotting library with advanced features, and support for standard and enhanced display devices. The library - S2PLOT - is written in C and can be used by C, C++ and FORTRAN programs on GNU/Linux and Apple/OSX systems. S2PLOT draws objects in a 3D (x,y,z) Cartesian space and the user interactively controls how this space is rendered at run time. With a PGPLOT inspired interface, S2PLOT provides astronomers with elegant techniques for displaying and exploring 3D data sets directly from their program code, and the potential to use stereoscopic and dome display devices. The S2PLOT architecture supports dynamic geometry and can be used to plot time-evolving data sets, such as might be produced by simulation codes. In this paper, we introduce S2PLOT to the astronomical community, describe its potential applications, and present some example uses of the library.

CCLasso: correlation inference for compositional data through Lasso.

PubMed

Fang, Huaying; Huang, Chengcheng; Zhao, Hongyu; Deng, Minghua

2015-10-01

Direct analysis of microbial communities in the environment and human body has become more convenient and reliable owing to the advancements of high-throughput sequencing techniques for 16S rRNA gene profiling. Inferring the correlation relationship among members of microbial communities is of fundamental importance for genomic survey study. Traditional Pearson correlation analysis treating the observed data as absolute abundances of the microbes may lead to spurious results because the data only represent relative abundances. Special care and appropriate methods are required prior to correlation analysis for these compositional data. In this article, we first discuss the correlation definition of latent variables for compositional data. We then propose a novel method called CCLasso based on least squares with [Formula: see text] penalty to infer the correlation network for latent variables of compositional data from metagenomic data. An effective alternating direction algorithm from augmented Lagrangian method is used to solve the optimization problem. The simulation results show that CCLasso outperforms existing methods, e.g. SparCC, in edge recovery for compositional data. It also compares well with SparCC in estimating correlation network of microbe species from the Human Microbiome Project. CCLasso is open source and freely available from https://github.com/huayingfang/CCLasso under GNU LGPL v3. dengmh@pku.edu.cn Supplementary data are available at Bioinformatics online. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

TRENTOOL: A Matlab open source toolbox to analyse information flow in time series data with transfer entropy

PubMed Central

2011-01-01

Background Transfer entropy (TE) is a measure for the detection of directed interactions. Transfer entropy is an information theoretic implementation of Wiener's principle of observational causality. It offers an approach to the detection of neuronal interactions that is free of an explicit model of the interactions. Hence, it offers the power to analyze linear and nonlinear interactions alike. This allows for example the comprehensive analysis of directed interactions in neural networks at various levels of description. Here we present the open-source MATLAB toolbox TRENTOOL that allows the user to handle the considerable complexity of this measure and to validate the obtained results using non-parametrical statistical testing. We demonstrate the use of the toolbox and the performance of the algorithm on simulated data with nonlinear (quadratic) coupling and on local field potentials (LFP) recorded from the retina and the optic tectum of the turtle (Pseudemys scripta elegans) where a neuronal one-way connection is likely present. Results In simulated data TE detected information flow in the simulated direction reliably with false positives not exceeding the rates expected under the null hypothesis. In the LFP data we found directed interactions from the retina to the tectum, despite the complicated signal transformations between these stages. No false positive interactions in the reverse directions were detected. Conclusions TRENTOOL is an implementation of transfer entropy and mutual information analysis that aims to support the user in the application of this information theoretic measure. TRENTOOL is implemented as a MATLAB toolbox and available under an open source license (GPL v3). For the use with neural data TRENTOOL seamlessly integrates with the popular FieldTrip toolbox. PMID:22098775

TRENTOOL: a Matlab open source toolbox to analyse information flow in time series data with transfer entropy.

PubMed

Lindner, Michael; Vicente, Raul; Priesemann, Viola; Wibral, Michael

2011-11-18

Transfer entropy (TE) is a measure for the detection of directed interactions. Transfer entropy is an information theoretic implementation of Wiener's principle of observational causality. It offers an approach to the detection of neuronal interactions that is free of an explicit model of the interactions. Hence, it offers the power to analyze linear and nonlinear interactions alike. This allows for example the comprehensive analysis of directed interactions in neural networks at various levels of description. Here we present the open-source MATLAB toolbox TRENTOOL that allows the user to handle the considerable complexity of this measure and to validate the obtained results using non-parametrical statistical testing. We demonstrate the use of the toolbox and the performance of the algorithm on simulated data with nonlinear (quadratic) coupling and on local field potentials (LFP) recorded from the retina and the optic tectum of the turtle (Pseudemys scripta elegans) where a neuronal one-way connection is likely present. In simulated data TE detected information flow in the simulated direction reliably with false positives not exceeding the rates expected under the null hypothesis. In the LFP data we found directed interactions from the retina to the tectum, despite the complicated signal transformations between these stages. No false positive interactions in the reverse directions were detected. TRENTOOL is an implementation of transfer entropy and mutual information analysis that aims to support the user in the application of this information theoretic measure. TRENTOOL is implemented as a MATLAB toolbox and available under an open source license (GPL v3). For the use with neural data TRENTOOL seamlessly integrates with the popular FieldTrip toolbox.

Feasibility Study on a Process for Electroless Metal Deposition in Pits and Fissures of Teeth for Use in Preventive Dentistry.

DTIC Science & Technology

1980-08-01

been used in topical fluoride solutions applied to prevent caries . The use of SnF 2 . and similar chemical compounds, in the plating process appears to...Methods Tin fluoride solutions are prepared by dissolving SnF 2 in demineralized water at concentrations of 1, 5, 5.7, and 10%. The pH ranges from...saturated FeSO4 with or without 1 gpl thiourea a. .4 34 REFERENCES 1. P. Gron, "Chemistry of Topical Fluorides ", Caries Res. 11 (Suppl. 1): 172-204

SYNCSA--R tool for analysis of metacommunities based on functional traits and phylogeny of the community components.

PubMed

Debastiani, Vanderlei J; Pillar, Valério D

2012-08-01

SYNCSA is an R package for the analysis of metacommunities based on functional traits and phylogeny of the community components. It offers tools to calculate several matrix correlations that express trait-convergence assembly patterns, trait-divergence assembly patterns and phylogenetic signal in functional traits at the species pool level and at the metacommunity level. SYNCSA is a package for the R environment, under a GPL-2 open-source license and freely available on CRAN official web server for R (http://cran.r-project.org). vanderleidebastiani@yahoo.com.br.

Optimal Jet Finder (v1.0 C++)

NASA Astrophysics Data System (ADS)

Chumakov, S.; Jankowski, E.; Tkachov, F. V.

2006-10-01

We describe a C++ implementation of the Optimal Jet Definition for identification of jets in hadronic final states of particle collisions. We explain interface subroutines and provide a usage example. The source code is available from http://www.inr.ac.ru/~ftkachov/projects/jets/. Program summaryTitle of program: Optimal Jet Finder (v1.0 C++) Catalogue identifier: ADSB_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADSB_v2_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer: any computer with a standard C++ compiler Tested with:GNU gcc 3.4.2, Linux Fedora Core 3, Intel i686; Forte Developer 7 C++ 5.4, SunOS 5.9, UltraSPARC III+; Microsoft Visual C++ Toolkit 2003 (compiler 13.10.3077, linker 7.10.30777, option /EHsc), Windows XP, Intel i686. Programming language used: C++ Memory required:˜1 MB (or more, depending on the settings) No. of lines in distributed program, including test data, etc.: 3047 No. of bytes in distributed program, including test data, etc.: 17 884 Distribution format: tar.gz Nature of physical problem: Analysis of hadronic final states in high energy particle collision experiments often involves identification of hadronic jets. A large number of hadrons detected in the calorimeter is reduced to a few jets by means of a jet finding algorithm. The jets are used in further analysis which would be difficult or impossible when applied directly to the hadrons. Grigoriev et al. [D.Yu. Grigoriev, E. Jankowski, F.V. Tkachov, Phys. Rev. Lett. 91 (2003) 061801] provide brief introduction to the subject of jet finding algorithms and a general review of the physics of jets can be found in [R. Barlow, Rep. Prog. Phys. 36 (1993) 1067]. Method of solution: The software we provide is an implementation of the so-called Optimal Jet Definition (OJD). The theory of OJD was developed in [F.V. Tkachov, Phys. Rev. Lett. 73 (1994) 2405; Erratum, Phys. Rev. Lett. 74 (1995) 2618; F.V. Tkachov, Int. J. Modern Phys. A 12 (1997) 5411; F.V. Tkachov, Int. J. Modern Phys. A 17 (2002) 2783]. The desired jet configuration is obtained as the one that minimizes Ω, a certain function of the input particles and jet configuration. A FORTRAN 77 implementation of OJD is described in [D.Yu. Grigoriev, E. Jankowski, F.V. Tkachov, Comput. Phys. Comm. 155 (2003) 42]. Restrictions on the complexity of the program: Memory required by the program is proportional to the number of particles in the input × the number of jets in the output. For example, for 650 particles and 20 jets ˜300 KB memory is required. Typical running time: The running time (in the running mode with a fixed number of jets) is proportional to the number of particles in the input × the number of jets in the output × times the number of different random initial configurations tried ( ntries). For example, for 65 particles in the input and 4 jets in the output, the running time is ˜4ṡ10 s per try (Pentium 4 2.8 GHz).

Exploiting the Automatic Dependent Surveillance-Broadcast System via False Target Injection

DTIC Science & Technology

2012-03-01

THESIS Domenic Magazu III, Captain, USAF AFIT/GCO/ENG/12-07 DEPARTMENT OF THE AIR FORCE AIR UNIVERSITY AIR FORCE INSTITUTE OF TECHNOLOGY...Department of Electrical and Computer Engineering Graduate School of Engineering and Management Air Force Institute of Technology Air University Air...of GNU Radio, a Universal Software Radio Peripheral (USRP), and software developed by the author. The ability to generate, transmit, and insert

Agent-Based Framework for Discrete Entity Simulations

DTIC Science & Technology

2006-11-01

Postgres database server for environment queries of neighbors and continuum data. As expected for raw database queries (no database optimizations in...form. Eventually the code was ported to GNU C++ on the same single Intel Pentium 4 CPU running RedHat Linux 9.0 and Postgres database server...Again Postgres was used for environmental queries, and the tool remained relatively slow because of the immense number of queries necessary to assess

TRIQS: A toolbox for research on interacting quantum systems

NASA Astrophysics Data System (ADS)

Parcollet, Olivier; Ferrero, Michel; Ayral, Thomas; Hafermann, Hartmut; Krivenko, Igor; Messio, Laura; Seth, Priyanka

2015-11-01

We present the TRIQS library, a Toolbox for Research on Interacting Quantum Systems. It is an open-source, computational physics library providing a framework for the quick development of applications in the field of many-body quantum physics, and in particular, strongly-correlated electronic systems. It supplies components to develop codes in a modern, concise and efficient way: e.g. Green's function containers, a generic Monte Carlo class, and simple interfaces to HDF5. TRIQS is a C++/Python library that can be used from either language. It is distributed under the GNU General Public License (GPLv3). State-of-the-art applications based on the library, such as modern quantum many-body solvers and interfaces between density-functional-theory codes and dynamical mean-field theory (DMFT) codes are distributed along with it.

LAURA Users Manual: 5.5-64987

NASA Technical Reports Server (NTRS)

Mazaheri, Alireza; Gnoffo, Peter A.; Johnston, Christopher O.; Kleb, William L.

2013-01-01

This users manual provides in-depth information concerning installation and execution of LAURA, version 5. LAURA is a structured, multi-block, computational aerothermodynamic simulation code. Version 5 represents a major refactoring of the original Fortran 77 LAURA code toward a modular structure afforded by Fortran 95. The refactoring improved usability and maintain ability by eliminating the requirement for problem dependent recompilations, providing more intuitive distribution of functionality, and simplifying interfaces required for multi-physics coupling. As a result, LAURA now shares gas-physics modules, MPI modules, and other low-level modules with the Fun3D unstructured-grid code. In addition to internal refactoring, several new features and capabilities have been added, e.g., a GNU standard installation process, parallel load balancing, automatic trajectory point sequencing, free-energy minimization, and coupled ablation and flowfield radiation.

LAURA Users Manual: 5.4-54166

NASA Technical Reports Server (NTRS)

Mazaheri, Alireza; Gnoffo, Peter A.; Johnston, Christopher O.; Kleb, Bil

2011-01-01

This users manual provides in-depth information concerning installation and execution of Laura, version 5. Laura is a structured, multi-block, computational aerothermodynamic simulation code. Version 5 represents a major refactoring of the original Fortran 77 Laura code toward a modular structure afforded by Fortran 95. The refactoring improved usability and maintainability by eliminating the requirement for problem dependent re-compilations, providing more intuitive distribution of functionality, and simplifying interfaces required for multi-physics coupling. As a result, Laura now shares gas-physics modules, MPI modules, and other low-level modules with the Fun3D unstructured-grid code. In addition to internal refactoring, several new features and capabilities have been added, e.g., a GNU-standard installation process, parallel load balancing, automatic trajectory point sequencing, free-energy minimization, and coupled ablation and flowfield radiation.

LAURA Users Manual: 5.2-43231

NASA Technical Reports Server (NTRS)

Mazaheri, Alireza; Gnoffo, Peter A.; Johnston, Christopher O.; Kleb, Bil

2009-01-01

This users manual provides in-depth information concerning installation and execution of LAURA, version 5. LAURA is a structured, multi-block, computational aerothermodynamic simulation code. Version 5 represents a major refactoring of the original Fortran 77 LAURA code toward a modular structure afforded by Fortran 95. The refactoring improved usability and maintainability by eliminating the requirement for problem-dependent re-compilations, providing more intuitive distribution of functionality, and simplifying interfaces required for multiphysics coupling. As a result, LAURA now shares gas-physics modules, MPI modules, and other low-level modules with the FUN3D unstructured-grid code. In addition to internal refactoring, several new features and capabilities have been added, e.g., a GNU-standard installation process, parallel load balancing, automatic trajectory point sequencing, free-energy minimization, and coupled ablation and flowfield radiation.

Laura Users Manual: 5.1-41601

NASA Technical Reports Server (NTRS)

Mazaheri, Alireza; Gnoffo, Peter A.; Johnston, Christopher O.; Kleb, Bil

2009-01-01

This users manual provides in-depth information concerning installation and execution of LAURA, version 5. LAURA is a structured, multi-block, computational aerothermodynamic simulation code. Version 5 represents a major refactoring of the original Fortran 77 LAURA code toward a modular structure afforded by Fortran 95. The refactoring improved usability and maintainability by eliminating the requirement for problem-dependent re-compilations, providing more intuitive distribution of functionality, and simplifying interfaces required for multiphysics coupling. As a result, LAURA now shares gas-physics modules, MPI modules, and other low-level modules with the FUN3D unstructured-grid code. In addition to internal refactoring, several new features and capabilities have been added, e.g., a GNU-standard installation process, parallel load balancing, automatic trajectory point sequencing, free-energy minimization, and coupled ablation and flowfield radiation.

GenomeDiagram: a python package for the visualization of large-scale genomic data.

PubMed

Pritchard, Leighton; White, Jennifer A; Birch, Paul R J; Toth, Ian K

2006-03-01

We present GenomeDiagram, a flexible, open-source Python module for the visualization of large-scale genomic, comparative genomic and other data with reference to a single chromosome or other biological sequence. GenomeDiagram may be used to generate publication-quality vector graphics, rastered images and in-line streamed graphics for webpages. The package integrates with datatypes from the BioPython project, and is available for Windows, Linux and Mac OS X systems. GenomeDiagram is freely available as source code (under GNU Public License) at http://bioinf.scri.ac.uk/lp/programs.html, and requires Python 2.3 or higher, and recent versions of the ReportLab and BioPython packages. A user manual, example code and images are available at http://bioinf.scri.ac.uk/lp/programs.html.

An Advanced, Three-Dimensional Plotting Library for Astronomy

NASA Astrophysics Data System (ADS)

Barnes, David G.; Fluke, Christopher J.; Bourke, Paul D.; Parry, Owen T.

2006-07-01

We present a new, three-dimensional (3D) plotting library with advanced features, and support for standard and enhanced display devices. The library - s2plot - is written in c and can be used by c, c++, and fortran programs on GNU/Linux and Apple/OSX systems. s2plot draws objects in a 3D (x,y,z) Cartesian space and the user interactively controls how this space is rendered at run time. With a pgplot-inspired interface, s2plot provides astronomers with elegant techniques for displaying and exploring 3D data sets directly from their program code, and the potential to use stereoscopic and dome display devices. The s2plot architecture supports dynamic geometry and can be used to plot time-evolving data sets, such as might be produced by simulation codes. In this paper, we introduce s2plot to the astronomical community, describe its potential applications, and present some example uses of the library.

Massively parallel data processing for quantitative total flow imaging with optical coherence microscopy and tomography

NASA Astrophysics Data System (ADS)

Sylwestrzak, Marcin; Szlag, Daniel; Marchand, Paul J.; Kumar, Ashwin S.; Lasser, Theo

2017-08-01

We present an application of massively parallel processing of quantitative flow measurements data acquired using spectral optical coherence microscopy (SOCM). The need for massive signal processing of these particular datasets has been a major hurdle for many applications based on SOCM. In view of this difficulty, we implemented and adapted quantitative total flow estimation algorithms on graphics processing units (GPU) and achieved a 150 fold reduction in processing time when compared to a former CPU implementation. As SOCM constitutes the microscopy counterpart to spectral optical coherence tomography (SOCT), the developed processing procedure can be applied to both imaging modalities. We present the developed DLL library integrated in MATLAB (with an example) and have included the source code for adaptations and future improvements. Catalogue identifier: AFBT_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AFBT_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU GPLv3 No. of lines in distributed program, including test data, etc.: 913552 No. of bytes in distributed program, including test data, etc.: 270876249 Distribution format: tar.gz Programming language: CUDA/C, MATLAB. Computer: Intel x64 CPU, GPU supporting CUDA technology. Operating system: 64-bit Windows 7 Professional. Has the code been vectorized or parallelized?: Yes, CPU code has been vectorized in MATLAB, CUDA code has been parallelized. RAM: Dependent on users parameters, typically between several gigabytes and several tens of gigabytes Classification: 6.5, 18. Nature of problem: Speed up of data processing in optical coherence microscopy Solution method: Utilization of GPU for massively parallel data processing Additional comments: Compiled DLL library with source code and documentation, example of utilization (MATLAB script with raw data) Running time: 1,8 s for one B-scan (150 × faster in comparison to the CPU data processing time)

TIM, a ray-tracing program for METATOY research and its dissemination

NASA Astrophysics Data System (ADS)

Lambert, Dean; Hamilton, Alasdair C.; Constable, George; Snehanshu, Harsh; Talati, Sharvil; Courtial, Johannes

2012-03-01

TIM (The Interactive METATOY) is a ray-tracing program specifically tailored towards our research in METATOYs, which are optical components that appear to be able to create wave-optically forbidden light-ray fields. For this reason, TIM possesses features not found in other ray-tracing programs. TIM can either be used interactively or by modifying the openly available source code; in both cases, it can easily be run as an applet embedded in a web page. Here we describe the basic structure of TIM's source code and how to extend it, and we give examples of how we have used TIM in our own research. Program summaryProgram title: TIM Catalogue identifier: AEKY_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKY_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License No. of lines in distributed program, including test data, etc.: 124 478 No. of bytes in distributed program, including test data, etc.: 4 120 052 Distribution format: tar.gz Programming language: Java Computer: Any computer capable of running the Java Virtual Machine (JVM) 1.6 Operating system: Any; developed under Mac OS X Version 10.6 RAM: Typically 145 MB (interactive version running under Mac OS X Version 10.6) Classification: 14, 18 External routines: JAMA [1] (source code included) Nature of problem: Visualisation of scenes that include scene objects that create wave-optically forbidden light-ray fields. Solution method: Ray tracing. Unusual features: Specifically designed to visualise wave-optically forbidden light-ray fields; can visualise ray trajectories; can visualise geometric optic transformations; can create anaglyphs (for viewing with coloured "3D glasses") and random-dot autostereograms of the scene; integrable into web pages. Running time: Problem-dependent; typically seconds for a simple scene.

eMZed: an open source framework in Python for rapid and interactive development of LC/MS data analysis workflows.

PubMed

Kiefer, Patrick; Schmitt, Uwe; Vorholt, Julia A

2013-04-01

The Python-based, open-source eMZed framework was developed for mass spectrometry (MS) users to create tailored workflows for liquid chromatography (LC)/MS data analysis. The goal was to establish a unique framework with comprehensive basic functionalities that are easy to apply and allow for the extension and modification of the framework in a straightforward manner. eMZed supports the iterative development and prototyping of individual evaluation strategies by providing a computing environment and tools for inspecting and modifying underlying LC/MS data. The framework specifically addresses non-expert programmers, as it requires only basic knowledge of Python and relies largely on existing successful open-source software, e.g. OpenMS. The framework eMZed and its documentation are freely available at http://emzed.biol.ethz.ch/. eMZed is published under the GPL 3.0 license, and an online discussion group is available at https://groups.google.com/group/emzed-users. Supplementary data are available at Bioinformatics online.

rTANDEM, an R/Bioconductor package for MS/MS protein identification.

PubMed

Fournier, Frédéric; Joly Beauparlant, Charles; Paradis, René; Droit, Arnaud

2014-08-01

rTANDEM is an R/Bioconductor package that interfaces the X!Tandem protein identification algorithm. The package can run the multi-threaded algorithm on proteomic data files directly from R. It also provides functions to convert search parameters and results to/from R as well as functions to manipulate parameters and automate searches. An associated R package, shinyTANDEM, provides a web-based graphical interface to visualize and interpret the results. Together, those two packages form an entry point for a general MS/MS-based proteomic pipeline in R/Bioconductor. rTANDEM and shinyTANDEM are distributed in R/Bioconductor, http://bioconductor.org/packages/release/bioc/. The packages are under open licenses (GPL-3 and Artistice-1.0). frederic.fournier@crchuq.ulaval.ca or arnaud.droit@crchuq.ulaval.ca Supplementary data are available at Bioinformatics online. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Characterization of biofilm formation by clinical isolates of Mycobacterium avium.

PubMed

Carter, George; Wu, Martin; Drummond, Daryl C; Bermudez, Luiz E

2003-09-01

Mycobacterium avium is an environmental organism encountered in natural and urban water sources as well as soil. M. avium biofilm has recently been identified on sauna walls and in city water pipes and might have a role in the survival of virulent strains in the environment and in the host. To characterize the M. avium biofilm, an in vitro model was adapted wherein biofilm develops on a PVC surface. Biofilm was detected by staining with crystal violet and visualization by optical microscopy and quantified by A(570). M. avium strains MAC 101, MAC 100, MAC 104, MAC 109, MAC A5 and MAC 5501 (all isolated from the blood of AIDS patients) were used in the assays. Biofilm formation was dependent on the presence of Ca(2+), Mg(2+) or Zn(2+) ions in the water, with the maximal effect seen at a concentration of 1 micro M. The presence of 2 % glucose and peptone as sources of carbon increased the formation of biofilm, while this was partially inhibited by humic acid. Since sliding motility has been associated with the amount of glycopeptidolipid (GPL), TLC was used to determine the presence of GPL. The supernatant of a biofilm-forming culture induced formation of a stable biofilm and amikacin blocked the establishment of biofilm by M. avium strains at subinhibitory concentrations. Bacteria in the biofilm were more resistant to chlorine as well as to exposure to potassium monopersulfate and chloroheximide acetate than were planktonic bacteria. Identification of M. avium genes involved in biofilm formation and further studies of the effect of antimicrobials on the establishment of biofilm may identify approaches for inhibiting M. avium biofilm formation and colonization.

Limits, discovery and cut optimization for a Poisson process with uncertainty in background and signal efficiency: TRolke 2.0

NASA Astrophysics Data System (ADS)

Lundberg, J.; Conrad, J.; Rolke, W.; Lopez, A.

2010-03-01

A C++ class was written for the calculation of frequentist confidence intervals using the profile likelihood method. Seven combinations of Binomial, Gaussian, Poissonian and Binomial uncertainties are implemented. The package provides routines for the calculation of upper and lower limits, sensitivity and related properties. It also supports hypothesis tests which take uncertainties into account. It can be used in compiled C++ code, in Python or interactively via the ROOT analysis framework. Program summaryProgram title: TRolke version 2.0 Catalogue identifier: AEFT_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFT_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: MIT license No. of lines in distributed program, including test data, etc.: 3431 No. of bytes in distributed program, including test data, etc.: 21 789 Distribution format: tar.gz Programming language: ISO C++. Computer: Unix, GNU/Linux, Mac. Operating system: Linux 2.6 (Scientific Linux 4 and 5, Ubuntu 8.10), Darwin 9.0 (Mac-OS X 10.5.8). RAM:˜20 MB Classification: 14.13. External routines: ROOT ( http://root.cern.ch/drupal/) Nature of problem: The problem is to calculate a frequentist confidence interval on the parameter of a Poisson process with statistical or systematic uncertainties in signal efficiency or background. Solution method: Profile likelihood method, Analytical Running time:<10 seconds per extracted limit.

- XSUMMER- Transcendental functions and symbolic summation in FORM

NASA Astrophysics Data System (ADS)

Moch, S.; Uwer, P.

2006-05-01

Harmonic sums and their generalizations are extremely useful in the evaluation of higher-order perturbative corrections in quantum field theory. Of particular interest have been the so-called nested sums, where the harmonic sums and their generalizations appear as building blocks, originating for example, from the expansion of generalized hypergeometric functions around integer values of the parameters. In this paper we discuss the implementation of several algorithms to solve these sums by algebraic means, using the computer algebra system FORM. Program summaryTitle of program:XSUMMER Catalogue identifier:ADXQ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXQ_v1_0 Program obtainable from:CPC Program Library, Queen's University of Belfast, N. Ireland License:GNU Public License and FORM License Computers:all Operating system:all Program language:FORM Memory required to execute:Depending on the complexity of the problem, recommended at least 64 MB RAM No. of lines in distributed program, including test data, etc.:9854 No. of bytes in distributed program, including test data, etc.:126 551 Distribution format:tar.gz Other programs called:none External files needed:none Nature of the physical problem:Systematic expansion of higher transcendental functions in a small parameter. The expansions arise in the calculation of loop integrals in perturbative quantum field theory. Method of solution:Algebraic manipulations of nested sums. Restrictions on complexity of the problem:Usually limited only by the available disk space. Typical running time:Dependent on the complexity of the problem.

A Platform for Developing Autonomy Technologies for Small Military Robots

DTIC Science & Technology

2008-12-01

angular increments around the disk so described. A line scanner oriented so the plane of detected points is horizontal (e.g., the axis about which...behaviors can be implemented. Thus it will contain the custom scripts , executables, and data that compose the actual behavior of the robot. Currently, the...operating system was constructed to be relatively small and boot fast. Debian GNU/Linux, however, provides an installation script that downloads a

MX Siting Investigation Geotechnical Siting Status Report. Volume I.

DTIC Science & Technology

1978-06-21

and have moderate shear strength. GNU. HAl SUNAL, INC ENGINEERING AND GEOPHYSICAL PROPERTIES Int rrniatd.an. ungur . Aluvial Lacustrine /oNan gdotlS t...an unvarnished, active surface of sediment transport gra A53 stream channel and floodplain deposits. A52 - Unconsolidated to poorly consolidated sand...silt, and sandy gravel, with va c.0 A52 surface gravels forming isolated areas of desert pavement. This fan is in vario Cc surface of sediment

GetData: A filesystem-based, column-oriented database format for time-ordered binary data

NASA Astrophysics Data System (ADS)

Wiebe, Donald V.; Netterfield, Calvin B.; Kisner, Theodore S.

2015-12-01

The GetData Project is the reference implementation of the Dirfile Standards, a filesystem-based, column-oriented database format for time-ordered binary data. Dirfiles provide a fast, simple format for storing and reading data, suitable for both quicklook and analysis pipelines. GetData provides a C API and bindings exist for various other languages. GetData is distributed under the terms of the GNU Lesser General Public License.

GENXICC2.0: An upgraded version of the generator for hadronic production of double heavy baryons Ξ, Ξ and Ξ

NASA Astrophysics Data System (ADS)

Chang, Chao-Hsi; Wang, Jian-Xiong; Wu, Xing-Gang

2010-06-01

An upgraded (second) version of the package GENXICC (A Generator for Hadronic Production of the Double Heavy Baryons Ξ, Ξ and Ξ by C.H. Chang, J.X. Wang and X.G. Wu [its first version in: Comput. Phys. Comm. 177 (2007) 467]) is presented. Users, with this version being implemented in PYTHIA and a GNU C compiler, may simulate full events of these processes in various experimental environments conveniently. In comparison with the previous version, in order to implement it in PYTHIA properly, a subprogram for the fragmentation of the produced double heavy diquark to the relevant baryon is supplied and the interface of the generator to PYTHIA is changed accordingly. In the subprogram, with explanation, certain necessary assumptions (approximations) are made in order to conserve the momenta and the QCD 'color' flow for the fragmentation. Program summaryProgram title: GENXICC2.0 Catalogue identifier: ADZJ_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZJ_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 102 482 No. of bytes in distributed program, including test data, etc.: 1 469 519 Distribution format: tar.gz Programming language: Fortran 77/90 Computer: Any LINUX based on PC with FORTRAN 77 or FORTRAN 90 and GNU C compiler as well Operating system: Linux RAM: About 2.0 MByte Classification: 11.2 Catalogue identifier of previous version: ADZJ_v1_0 Journal reference of previous version: Comput. Phys. Comm. 177 (2007) 467 Does the new version supersede the previous version?: No Nature of problem: Hadronic production of double heavy baryons Ξ, Ξ and Ξ Solution method: The code is based on NRQCD framework. With proper options, it can generate weighted and un-weighted events of hadronic double heavy baryon production. When the hadronizations of the produced jets and double heavy diquark are taken into account in the production, the upgraded version with proper interface to PYTHIA can generate full events. Reasons for new version: Responding to the feedback from users, we improve the generator mainly by carefully completing the 'final non-perturbative process', i.e. the formulation of the double heavy baryon from relevant intermediate diquark. In the present version, the information for fragmentation about momentum-flow and the color-flow, that is necessary for PYTHIA to generate full events, is retained although reasonable approximations are made. In comparison with the original version, the upgraded one can implement it in PYTHIA properly to do the full event simulation of the double heavy baryon production. Summary of revisions:We try to explain the treatment of the momentum distribution of the process more clearly than the original version, and show how the final baryon is generated through the typical intermediate diquark precisely. We present color flow of the involved processes precisely and the corresponding changes for the program are made. The corresponding changes of the program are explained in the paper. Restrictions: The color flow, particularly, in the piece of code programming of the fragmentation from the produced colorful double heavy diquark into a relevant double heavy baryon, is treated carefully so as to implement it in PYTHIA properly. Running time: It depends on which option is chosen to configure PYTHIA when generating full events and also on which mechanism is chosen to generate the events. Typically, for the most complicated case with gluon-gluon fusion mechanism to generate the mixed events via the intermediate diquark in (cc)[ and (cc)[ states, under the option, IDWTUP=1, to generate 1000 events, takes about 20 hours on a 1.8 GHz Intel P4-processor machine, whereas under the option, IDWTUP=3, even to generate 106 events takes about 40 minutes on the same machine.

StatSTEM: An efficient approach for accurate and precise model-based quantification of atomic resolution electron microscopy images.

PubMed

De Backer, A; van den Bos, K H W; Van den Broek, W; Sijbers, J; Van Aert, S

2016-12-01

An efficient model-based estimation algorithm is introduced to quantify the atomic column positions and intensities from atomic resolution (scanning) transmission electron microscopy ((S)TEM) images. This algorithm uses the least squares estimator on image segments containing individual columns fully accounting for overlap between neighbouring columns, enabling the analysis of a large field of view. For this algorithm, the accuracy and precision with which measurements for the atomic column positions and scattering cross-sections from annular dark field (ADF) STEM images can be estimated, has been investigated. The highest attainable precision is reached even for low dose images. Furthermore, the advantages of the model-based approach taking into account overlap between neighbouring columns are highlighted. This is done for the estimation of the distance between two neighbouring columns as a function of their distance and for the estimation of the scattering cross-section which is compared to the integrated intensity from a Voronoi cell. To provide end-users this well-established quantification method, a user friendly program, StatSTEM, is developed which is freely available under a GNU public license. Copyright © 2016 Elsevier B.V. All rights reserved.

A new database sub-system for grain-size analysis

NASA Astrophysics Data System (ADS)

Suckow, Axel

2013-04-01

Detailed grain-size analyses of large depth profiles for palaeoclimate studies create large amounts of data. For instance (Novothny et al., 2011) presented a depth profile of grain-size analyses with 2 cm resolution and a total depth of more than 15 m, where each sample was measured with 5 repetitions on a Beckman Coulter LS13320 with 116 channels. This adds up to a total of more than four million numbers. Such amounts of data are not easily post-processed by spreadsheets or standard software; also MS Access databases would face serious performance problems. The poster describes a database sub-system dedicated to grain-size analyses. It expands the LabData database and laboratory management system published by Suckow and Dumke (2001). This compatibility with a very flexible database system provides ease to import the grain-size data, as well as the overall infrastructure of also storing geographic context and the ability to organize content like comprising several samples into one set or project. It also allows easy export and direct plot generation of final data in MS Excel. The sub-system allows automated import of raw data from the Beckman Coulter LS13320 Laser Diffraction Particle Size Analyzer. During post processing MS Excel is used as a data display, but no number crunching is implemented in Excel. Raw grain size spectra can be exported and controlled as Number- Surface- and Volume-fractions, while single spectra can be locked for further post-processing. From the spectra the usual statistical values (i.e. mean, median) can be computed as well as fractions larger than a grain size, smaller than a grain size, fractions between any two grain sizes or any ratio of such values. These deduced values can be easily exported into Excel for one or more depth profiles. However, such a reprocessing for large amounts of data also allows new display possibilities: normally depth profiles of grain-size data are displayed only with summarized parameters like the clay content, sand content, etc., which always only displays part of the available information at each depth. Alternatively, full spectra were displayed at one depth. The new software now allows to display the whole grain-size spectrum at each depth in a three dimensional display. LabData and the grain-size subsystem are based on MS Access as front-end and MS SQL Server as back-end database systems. The SQL code for the data model, SQL server procedures and triggers and the MS Access basic code for the front end are public domain code, published under the GNU GPL license agreement and are available free of charge. References: Novothny, Á., Frechen, M., Horváth, E., Wacha, L., Rolf, C., 2011. Investigating the penultimate and last glacial cycles of the Sütt dating, high-resolution grain size, and magnetic susceptibility data. Quaternary International 234, 75-85. Suckow, A., Dumke, I., 2001. A database system for geochemical, isotope hydrological and geochronological laboratories. Radiocarbon 43, 325-337.

Computational cluster validation for microarray data analysis: experimental assessment of Clest, Consensus Clustering, Figure of Merit, Gap Statistics and Model Explorer.

PubMed

Giancarlo, Raffaele; Scaturro, Davide; Utro, Filippo

2008-10-29

Inferring cluster structure in microarray datasets is a fundamental task for the so-called -omic sciences. It is also a fundamental question in Statistics, Data Analysis and Classification, in particular with regard to the prediction of the number of clusters in a dataset, usually established via internal validation measures. Despite the wealth of internal measures available in the literature, new ones have been recently proposed, some of them specifically for microarray data. We consider five such measures: Clest, Consensus (Consensus Clustering), FOM (Figure of Merit), Gap (Gap Statistics) and ME (Model Explorer), in addition to the classic WCSS (Within Cluster Sum-of-Squares) and KL (Krzanowski and Lai index). We perform extensive experiments on six benchmark microarray datasets, using both Hierarchical and K-means clustering algorithms, and we provide an analysis assessing both the intrinsic ability of a measure to predict the correct number of clusters in a dataset and its merit relative to the other measures. We pay particular attention both to precision and speed. Moreover, we also provide various fast approximation algorithms for the computation of Gap, FOM and WCSS. The main result is a hierarchy of those measures in terms of precision and speed, highlighting some of their merits and limitations not reported before in the literature. Based on our analysis, we draw several conclusions for the use of those internal measures on microarray data. We report the main ones. Consensus is by far the best performer in terms of predictive power and remarkably algorithm-independent. Unfortunately, on large datasets, it may be of no use because of its non-trivial computer time demand (weeks on a state of the art PC). FOM is the second best performer although, quite surprisingly, it may not be competitive in this scenario: it has essentially the same predictive power of WCSS but it is from 6 to 100 times slower in time, depending on the dataset. The approximation algorithms for the computation of FOM, Gap and WCSS perform very well, i.e., they are faster while still granting a very close approximation of FOM and WCSS. The approximation algorithm for the computation of Gap deserves to be singled-out since it has a predictive power far better than Gap, it is competitive with the other measures, but it is at least two order of magnitude faster in time with respect to Gap. Another important novel conclusion that can be drawn from our analysis is that all the measures we have considered show severe limitations on large datasets, either due to computational demand (Consensus, as already mentioned, Clest and Gap) or to lack of precision (all of the other measures, including their approximations). The software and datasets are available under the GNU GPL on the supplementary material web page.

TreeRipper web application: towards a fully automated optical tree recognition software.

PubMed

Hughes, Joseph

2011-05-20

Relationships between species, genes and genomes have been printed as trees for over a century. Whilst this may have been the best format for exchanging and sharing phylogenetic hypotheses during the 20th century, the worldwide web now provides faster and automated ways of transferring and sharing phylogenetic knowledge. However, novel software is needed to defrost these published phylogenies for the 21st century. TreeRipper is a simple website for the fully-automated recognition of multifurcating phylogenetic trees (http://linnaeus.zoology.gla.ac.uk/~jhughes/treeripper/). The program accepts a range of input image formats (PNG, JPG/JPEG or GIF). The underlying command line c++ program follows a number of cleaning steps to detect lines, remove node labels, patch-up broken lines and corners and detect line edges. The edge contour is then determined to detect the branch length, tip label positions and the topology of the tree. Optical Character Recognition (OCR) is used to convert the tip labels into text with the freely available tesseract-ocr software. 32% of images meeting the prerequisites for TreeRipper were successfully recognised, the largest tree had 115 leaves. Despite the diversity of ways phylogenies have been illustrated making the design of a fully automated tree recognition software difficult, TreeRipper is a step towards automating the digitization of past phylogenies. We also provide a dataset of 100 tree images and associated tree files for training and/or benchmarking future software. TreeRipper is an open source project licensed under the GNU General Public Licence v3.

GNU Data Language (GDL) - a free and open-source implementation of IDL

NASA Astrophysics Data System (ADS)

Arabas, Sylwester; Schellens, Marc; Coulais, Alain; Gales, Joel; Messmer, Peter

2010-05-01

GNU Data Language (GDL) is developed with the aim of providing an open-source drop-in replacement for the ITTVIS's Interactive Data Language (IDL). It is free software developed by an international team of volunteers led by Marc Schellens - the project's founder (a list of contributors is available on the project's website). The development is hosted on SourceForge where GDL continuously ranks in the 99th percentile of most active projects. GDL with its library routines is designed as a tool for numerical data analysis and visualisation. As its proprietary counterparts (IDL and PV-WAVE), GDL is used particularly in geosciences and astronomy. GDL is dynamically-typed, vectorized and has object-oriented programming capabilities. The library routines handle numerical calculations, data visualisation, signal/image processing, interaction with host OS and data input/output. GDL supports several data formats such as netCDF, HDF4, HDF5, GRIB, PNG, TIFF, DICOM, etc. Graphical output is handled by X11, PostScript, SVG or z-buffer terminals, the last one allowing output to be saved in a variety of raster graphics formats. GDL is an incremental compiler with integrated debugging facilities. It is written in C++ using the ANTLR language-recognition framework. Most of the library routines are implemented as interfaces to open-source packages such as GNU Scientific Library, PLPlot, FFTW, ImageMagick, and others. GDL features a Python bridge (Python code can be called from GDL; GDL can be compiled as a Python module). Extensions to GDL can be written in C++, GDL, and Python. A number of open software libraries written in IDL, such as the NASA Astronomy Library, MPFIT, CMSVLIB and TeXtoIDL are fully or partially functional under GDL. Packaged versions of GDL are available for several Linux distributions and Mac OS X. The source code compiles on some other UNIX systems, including BSD and OpenSolaris. The presentation will cover the current status of the project, the key accomplishments, and the weaknesses - areas where contributions and users' feedback are welcome! While still being in beta-stage of development, GDL proved to be a useful tool for classroom work on data analysis. Its usage for teaching meteorological-data processing at the University of Warsaw will serve as an example.

A Note on Compiling Fortran

DOE Office of Scientific and Technical Information (OSTI.GOV)

Busby, L. E.

Fortran modules tend to serialize compilation of large Fortran projects, by introducing dependencies among the source files. If file A depends on file B, (A uses a module defined by B), you must finish compiling B before you can begin compiling A. Some Fortran compilers (Intel ifort, GNU gfortran and IBM xlf, at least) offer an option to ‘‘verify syntax’’, with the side effect of also producing any associated Fortran module files. As it happens, this option usually runs much faster than the object code generation and optimization phases. For some projects on some machines, it can be advantageous tomore » compile in two passes: The first pass generates the module files, quickly; the second pass produces the object files, in parallel. We achieve a 3.8× speedup in the case study below.« less

Advanced Multiple In-Multiple Out (MIMO) Antenna Communications for Airborne Networks

DTIC Science & Technology

2015-03-01

are airborne and both employ multiple antennas. On the other hand, the conventionally studied MIMO wireless communication is based on the premise that...architecture as the central idea, upon which our proposed solutions are based . Hence, to facilitate experiments, we also de- velop a GNU Radio/USRP based D...decoder. 2.2 Variable Rate MIMO In this part of the report we develop a variable rate MIMO scheme, based on D-BLAST transceiver architecture, to

Improve Problem Solving Skills through Adapting Programming Tools

NASA Technical Reports Server (NTRS)

Shaykhian, Linda H.; Shaykhian, Gholam Ali

2007-01-01

There are numerous ways for engineers and students to become better problem-solvers. The use of command line and visual programming tools can help to model a problem and formulate a solution through visualization. The analysis of problem attributes and constraints provide insight into the scope and complexity of the problem. The visualization aspect of the problem-solving approach tends to make students and engineers more systematic in their thought process and help them catch errors before proceeding too far in the wrong direction. The problem-solver identifies and defines important terms, variables, rules, and procedures required for solving a problem. Every step required to construct the problem solution can be defined in program commands that produce intermediate output. This paper advocates improved problem solving skills through using a programming tool. MatLab created by MathWorks, is an interactive numerical computing environment and programming language. It is a matrix-based system that easily lends itself to matrix manipulation, and plotting of functions and data. MatLab can be used as an interactive command line or a sequence of commands that can be saved in a file as a script or named functions. Prior programming experience is not required to use MatLab commands. The GNU Octave, part of the GNU project, a free computer program for performing numerical computations, is comparable to MatLab. MatLab visual and command programming are presented here.

Open-Source GIS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vatsavai, Raju; Burk, Thomas E; Lime, Steve

2012-01-01

The components making up an Open Source GIS are explained in this chapter. A map server (Sect. 30.1) can broadly be defined as a software platform for dynamically generating spatially referenced digital map products. The University of Minnesota MapServer (UMN Map Server) is one such system. Its basic features are visualization, overlay, and query. Section 30.2 names and explains many of the geospatial open source libraries, such as GDAL and OGR. The other libraries are FDO, JTS, GEOS, JCS, MetaCRS, and GPSBabel. The application examples include derived GIS-software and data format conversions. Quantum GIS, its origin and its applications explainedmore » in detail in Sect. 30.3. The features include a rich GUI, attribute tables, vector symbols, labeling, editing functions, projections, georeferencing, GPS support, analysis, and Web Map Server functionality. Future developments will address mobile applications, 3-D, and multithreading. The origins of PostgreSQL are outlined and PostGIS discussed in detail in Sect. 30.4. It extends PostgreSQL by implementing the Simple Feature standard. Section 30.5 details the most important open source licenses such as the GPL, the LGPL, the MIT License, and the BSD License, as well as the role of the Creative Commons.« less

Motion4D-library extended

NASA Astrophysics Data System (ADS)

Müller, Thomas

2011-06-01

The new version of the Motion4D-library now also includes the integration of a Sachs basis and the Jacobi equation to determine gravitational lensing of pointlike sources for arbitrary spacetimes.New version program summaryProgram title: Motion4D-libraryCatalogue identifier: AEEX_v3_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEX_v3_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 219 441No. of bytes in distributed program, including test data, etc.: 6 968 223Distribution format: tar.gzProgramming language: C++Computer: All platforms with a C++ compilerOperating system: Linux, WindowsRAM: 61 MbytesClassification: 1.5External routines: Gnu Scientic Library (GSL) (http://www.gnu.org/software/gsl/)Catalogue identifier of previous version: AEEX_v2_0Journal reference of previous version: Comput. Phys. Comm. 181 (2010) 703Does the new version supersede the previous version?: YesNature of problem: Solve geodesic equation, parallel and Fermi-Walker transport in four-dimensional Lorentzian spacetimes. Determine gravitational lensing by integration of Jacobi equation and parallel transport of Sachs basis.Solution method: Integration of ordinary differential equations.Reasons for new version: The main novelty of the current version is the extension to integrate the Jacobi equation and the parallel transport of the Sachs basis along null geodesics. In combination, the change of the cross section of a light bundle and thus the gravitational lensing effect of a spacetime can be determined. Furthermore, we have implemented several new metrics.Summary of revisions: The main novelty of the current version is the integration of the Jacobi equation and the parallel transport of the Sachs basis along null geodesics. The corresponding set of equations readd2xμdλ2=-Γρσμdxρdλdxσdλ, ds1,2μdλ=-Γρσμdxρdλs1,2σ, d2Y1,2μdλ2=-2ΓρσμdxρdλdY1,2σdλ-Γρσ,νμdxρdλdxσdλYν, where (1) is the geodesic equation, (2) represents the parallel transport of the two Sachs basis vectors s, and (3) is the Jacobi equation for the two Jacobi fields Y.The initial directions of the Sachs basis vectors s=(0,s)=s1,2μ∂ are defined perpendicular to the initial direction υ→ of the light ray, see also Fig. 1,s=(-, s=(-. Display OmittedA congruence of null geodesics with central null geodesic γ which starts at the observer O with an infinitesimal circular cross section is defined by the above mentioned two Jacobi fields with initial conditions Y1,2μ|=0 and (dY1,2μ/dλ)|=s1,2μ. The cross section of this congruence along γ is described by the Jacobian J(λ)=gYiμsjν|. However, to determine the gravitational lensing of a pointlike source S that is connected to the observer via γ, we need the reverse Jacobian JS. Fortunately, the reverse Jacobian is just the negative transpose of the original Jacobian JO,J:=JS=-(J)T. The Jacobian J transforms the circular shape of the congruence into an ellipse whose shape parameters (M: major/minor axis, ψ: angle of major axis, ɛ: ellipticity) readM=2αsinζcosζ-βsin2ζ+J112+J212, ψ=arctan2(Jcosζ+Jsinζ,Jcosζ+Jsinζ), ɛ=‖M-M‖‖M+M‖ withζ=12arctan2αβ,ζ=ζ+π2, and the parameters α=JJ+JJ, β=J112-J122+J212-J222. The magnification factor is given byμ=λ2MM. These shape parameters can be easily visualized in the new version of the GeodesicViewer, see Ref. [1]. A detailed discussion of gravitational lensing can be found, for example, in Schneider et al. [2].In the following, a list of newly implemented metrics is given:BertottiKasner: see Rindler [3].BesselGravWaveCart: gravitational Bessel wave from Kramer [4].DeSitterUniv, DeSitterUnivConf: de Sitter universe in Cartesian and conformal coordinates.Ernst: Black hole in a magnetic universe by Ernst [5].ExtremeReissnerNordstromDihole: see Chandrasekhar [6].HalilsoyWave: see Ref. [7].JaNeWi: Janis-Newman-Winicour metric, see Ref. [8].MinkowskiConformal: Minkowski metric in conformally rescaled coordinates.PTD_AI, PTD_AII, PTD_AIII, PTD_BI, PTD_BII, PTD_BIII, PTD_C Petrov-Type D - Levi-Civita spacetimes, see Ref. [7].PainleveGullstrand: Schwarzschild metric in Painlevé-Gullstrand coordinates, see Ref. [9].PlaneGravWave: Plane gravitational wave, see Ref. [10].SchwarzschildIsotropic: Schwarzschild metric in isotropic coordinates, see Ref. [11].SchwarzschildTortoise: Schwarzschild metric in tortoise coordinates, see Ref. [11].Sultana-Dyer: A black hole in the Einstein-de Sitter universe by Sultana and Dyer [12].TaubNUT: see Ref. [13]. The Christoffel symbols and the natural local tetrads of these new metrics are given in the Catalogue of Spacetimes, Ref. [14].To study the behavior of geodesics, it is often useful to determine an effective potential like in classical mechanics. For several metrics, we followed the Euler-Lagrangian approach as described by Rindler [10] and implemented an effective potential for a specific situation. As an example, consider the Lagrangian L=-αt˙+α-1r˙+r2φ˙ for timelike geodesics in the ϑ=π/2 hypersurface in the Schwarzschild spacetime with α=1-2m/r. The Euler-Lagrangian equations lead to the energy balance equation r˙+V(r)=k2 with the effective potential V(r)=(r-2m)(r2+h2)/r3 and the constants of motion k=αt˙ and h=r2φ˙. The constants of motion for a timelike geodesic that starts at (r=10m,φ=0) with initial direction ξ=π/4 with respect to the black hole direction and with initial velocity β=0.7 read k≈1.252 and h≈6.931. Then, from the energy balance equation we immediately obtain the radius of closest approach r≈5.927.Beside a standard Runge-Kutta fourth-order integrator and the integrators of the Gnu Scientific Library (GSL), we also implemented a standard Bulirsch-Stoer integrator.Running time: The test runs provided with the distribution require only a few seconds to run.References:T. Müller, New version announcement to the GeodesicViewer, http://cpc.cs.qub.ac.uk/summaries/AEFP_v2_0.html.P. Schneider, J. Ehlers, E. E. Falco, Gravitational Lenses, Springer, 1992.W. Rindler, Phys. Lett. A 245 (1998) 363.D. Kramer, Ann. Phys. 9 (2000) 331.F.J. Ernst, J. Math. Phys. 17 (1976) 54.S. Chandrasekhar, Proc. R. Soc. Lond. A 421 (1989) 227.H. Stephani, D. Kramer, M. MacCallum, C. Hoenselaers, E. Herlt, Exact Solutions of the Einstein Field Equations, Cambridge University Press, 2009.A.I. Janis, E.T. Newman, J. Winicour, Phys. Rev. Lett. 20 (1968) 878.K. Martel, E. Poisson, Am. J. Phys. 69 (2001) 476.W. Rindler, Relativity - Special, General, and Cosmology, Oxford University Press, Oxford, 2007.C.W. Misner, K.S. Thorne, J.A. Wheeler, Gravitation, W.H. Freeman, 1973.J. Sultana, C.C. Dyer, Gen. Relativ. Gravit. 37 (2005) 1349.D. Bini, C. Cherubini, Robert T. Jantzen, Class. Quantum Grav. 19 (2002) 5481.T. Muller, F. Grave, arXiv:0904.4184 [gr-qc].

Axially deformed solution of the Skyrme-Hartree-Fock-Bogolyubov equations using the transformed harmonic oscillator basis (III) HFBTHO (v3.00): A new version of the program

NASA Astrophysics Data System (ADS)

Perez, R. Navarro; Schunck, N.; Lasseri, R.-D.; Zhang, C.; Sarich, J.

2017-11-01

We describe the new version 3.00 of the code HFBTHO that solves the nuclear Hartree-Fock (HF) or Hartree-Fock-Bogolyubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have implemented the following features: (i) the full Gogny force in both particle-hole and particle-particle channels, (ii) the calculation of the nuclear collective inertia at the perturbative cranking approximation, (iii) the calculation of fission fragment charge, mass and deformations based on the determination of the neck, (iv) the regularization of zero-range pairing forces, (v) the calculation of localization functions, (vi) a MPI interface for large-scale mass table calculations. Program Files doi:http://dx.doi.org/10.17632/c5g2f92by3.1 Licensing provisions: GPL v3 Programming language: FORTRAN-95 Journal reference of previous version: M.V. Stoitsov, N. Schunck, M. Kortelainen, N. Michel, H. Nam, E. Olsen, J. Sarich, and S. Wild, Comput. Phys. Commun. 184 (2013). Does the new version supersede the previous one: Yes Summary of revisions: 1. the Gogny force in both particle-hole and particle-particle channels was implemented; 2. the nuclear collective inertia at the perturbative cranking approximation was implemented; 3. fission fragment charge, mass and deformations were implemented based on the determination of the position of the neck between nascent fragments; 4. the regularization method of zero-range pairing forces was implemented; 5. the localization functions of the HFB solution were implemented; 6. a MPI interface for large-scale mass table calculations was implemented. Nature of problem:HFBTHO is a physics computer code that is used to model the structure of the nucleus. It is an implementation of the energy density functional (EDF) approach to atomic nuclei, where the energy of the nucleus is obtained by integration over space of some phenomenological energy density, which is itself a functional of the neutron and proton intrinsic densities. In the present version of HFBTHO, the energy density derives either from the zero-range Skyrme or the finite-range Gogny effective two-body interaction between nucleons. Nuclear super-fluidity is treated at the Hartree-Fock-Bogolyubov (HFB) approximation. Constraints on the nuclear shape allows probing the potential energy surface of the nucleus as needed e.g., for the description of shape isomers or fission. The implementation of a local scale transformation of the single-particle basis in which the HFB solutions are expanded provide a tool to properly compute the structure of weakly-bound nuclei. Solution method: The program uses the axial Transformed Harmonic Oscillator (THO) single-particle basis to expand quasiparticle wave functions. It iteratively diagonalizes the Hartree-Fock-Bogolyubov Hamiltonian based on generalized Skyrme-like energy densities and zero-range pairing interactions or the finite-range Gogny force until a self-consistent solution is found. A previous version of the program was presented in M.V. Stoitsov, N. Schunck, M. Kortelainen, N. Michel, H. Nam, E. Olsen, J. Sarich, and S. Wild, Comput. Phys. Commun. 184 (2013) 1592-1604 with much of the formalism presented in the original paper M.V. Stoitsov, J. Dobaczewski, W. Nazarewicz, P. Ring, Comput. Phys. Commun. 167 (2005) 43-63. Additional comments: The user must have access to (i) the LAPACK subroutines DSYEEVR, DSYEVD, DSYTRF and DSYTRI, and their dependencies, which compute eigenvalues and eigenfunctions of real symmetric matrices, (ii) the LAPACK subroutines DGETRI and DGETRF, which invert arbitrary real matrices, and (iii) the BLAS routines DCOPY, DSCAL, DGEMM and DGEMV for double-precision linear algebra (or provide another set of subroutines that can perform such tasks). The BLAS and LAPACK subroutines can be obtained from the Netlib Repository at the University of Tennessee, Knoxville: http://netlib2.cs.utk.edu/.

FFT-split-operator code for solving the Dirac equation in 2+1 dimensions

NASA Astrophysics Data System (ADS)

Mocken, Guido R.; Keitel, Christoph H.

2008-06-01

The main part of the code presented in this work represents an implementation of the split-operator method [J.A. Fleck, J.R. Morris, M.D. Feit, Appl. Phys. 10 (1976) 129-160; R. Heather, Comput. Phys. Comm. 63 (1991) 446] for calculating the time-evolution of Dirac wave functions. It allows to study the dynamics of electronic Dirac wave packets under the influence of any number of laser pulses and its interaction with any number of charged ion potentials. The initial wave function can be either a free Gaussian wave packet or an arbitrary discretized spinor function that is loaded from a file provided by the user. The latter option includes Dirac bound state wave functions. The code itself contains the necessary tools for constructing such wave functions for a single-electron ion. With the help of self-adaptive numerical grids, we are able to study the electron dynamics for various problems in 2+1 dimensions at high spatial and temporal resolutions that are otherwise unachievable. Along with the position and momentum space probability density distributions, various physical observables, such as the expectation values of position and momentum, can be recorded in a time-dependent way. The electromagnetic spectrum that is emitted by the evolving particle can also be calculated with this code. Finally, for planning and comparison purposes, both the time-evolution and the emission spectrum can also be treated in an entirely classical relativistic way. Besides the implementation of the above-mentioned algorithms, the program also contains a large C++ class library to model the geometric algebra representation of spinors that we use for representing the Dirac wave function. This is why the code is called "Dirac++". Program summaryProgram title: Dirac++ or (abbreviated) d++ Catalogue identifier: AEAS_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAS_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 474 937 No. of bytes in distributed program, including test data, etc.: 4 128 347 Distribution format: tar.gz Programming language: C++ Computer: Any, but SMP systems are preferred Operating system: Linux and MacOS X are actively supported by the current version. Earlier versions were also tested successfully on IRIX and AIX Number of processors used: Generally unlimited, but best scaling with 2-4 processors for typical problems RAM: 160 Megabytes minimum for the examples given here Classification: 2.7 External routines: FFTW Library [3,4], Gnu Scientific Library [5], bzip2, bunzip2 Nature of problem: The relativistic time evolution of wave functions according to the Dirac equation is a challenging numerical task. Especially for an electron in the presence of high intensity laser beams and/or highly charged ions, this type of problem is of considerable interest to atomic physicists. Solution method: The code employs the split-operator method [1,2], combined with fast Fourier transforms (FFT) for calculating any occurring spatial derivatives, to solve the given problem. An autocorrelation spectral method [6] is provided to generate a bound state for use as the initial wave function of further dynamical studies. Restrictions: The code in its current form is restricted to problems in two spatial dimensions. Otherwise it is only limited by CPU time and memory that one can afford to spend on a particular problem. Unusual features: The code features dynamically adapting position and momentum space grids to keep execution time and memory requirements as small as possible. It employs an object-oriented approach, and it relies on a Clifford algebra class library to represent the mathematical objects of the Dirac formalism which we employ. Besides that it includes a feature (typically called "checkpointing") which allows the resumption of an interrupted calculation. Additional comments: Along with the program's source code, we provide several sample configuration files, a pre-calculated bound state wave function, and template files for the analysis of the results with both MatLab and Igor Pro. Running time: Running time ranges from a few minutes for simple tests up to several days, even weeks for real-world physical problems that require very large grids or very small time steps. References:J.A. Fleck, J.R. Morris, M.D. Feit, Time-dependent propagation of high energy laser beams through the atmosphere, Appl. Phys. 10 (1976) 129-160. R. Heather, An asymptotic wavefunction splitting procedure for propagating spatially extended wavefunctions: Application to intense field photodissociation of H +2, Comput. Phys. Comm. 63 (1991) 446. M. Frigo, S.G. Johnson, FFTW: An adaptive software architecture for the FFT, in: Proceedings of the IEEE International Conference on Acoustics, Speech and Signal Processing, vol. 3, IEEE, 1998, pp. 1381-1384. M. Frigo, S.G. Johnson, The design and implementation of FFTW3, in: Proceedings of the IEEE, vol. 93, IEEE, 2005, pp. 216-231. URL: http://www.fftw.org/. M. Galassi, J. Davies, J. Theiler, B. Gough, G. Jungman, M. Booth, F. Rossi, GNU Scientific Library Reference Manual, second ed., Network Theory Limited, 2006. URL: http://www.gnu.org/software/gsl/. M.D. Feit, J.A. Fleck, A. Steiger, Solution of the Schrödinger equation by a spectral method, J. Comput. Phys. 47 (1982) 412-433.

DFMSPH14: A C-code for the double folding interaction potential of two spherical nuclei

NASA Astrophysics Data System (ADS)

Gontchar, I. I.; Chushnyakova, M. V.

2016-09-01

This is a new version of the DFMSPH code designed to obtain the nucleus-nucleus potential by using the double folding model (DFM) and in particular to find the Coulomb barrier. The new version uses the charge, proton, and neutron density distributions provided by the user. Also we added an option for fitting the DFM potential by the Gross-Kalinowski profile. The main functionalities of the original code (e.g. the nucleus-nucleus potential as a function of the distance between the centers of mass of colliding nuclei, the Coulomb barrier characteristics, etc.) have not been modified. Catalog identifier: AEFH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland. Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 7211 No. of bytes in distributed program, including test data, etc.: 114404 Distribution format: tar.gz Programming language: C Computer: PC and Mac Operation system: Windows XP and higher, MacOS, Unix/Linux Memory required to execute with typical data: below 10 Mbyte Classification: 17.9 Catalog identifier of previous version: AEFH_v1_0 Journal reference of previous version: Comp. Phys. Comm. 181 (2010) 168 Does the new version supersede the previous version?: Yes Nature of physical problem: The code calculates in a semimicroscopic way the bare interaction potential between two colliding spherical nuclei as a function of the center of mass distance. The height and the position of the Coulomb barrier are found. The calculated potential is approximated by an analytical profile (Woods-Saxon or Gross-Kalinowski) near the barrier. Dependence of the barrier parameters upon the characteristics of the effective NN forces (like, e.g. the range of the exchange part of the nuclear term) can be investigated. Method of solution: The nucleus-nucleus potential is calculated using the double folding model with the Coulomb and the effective M3Y NN interactions. For the direct parts of the Coulomb and the nuclear terms, the Fourier transform method is used. In order to calculate the exchange parts, the density matrix expansion method is applied. Typical running time: less than 1 minute. Reason for new version: Many users asked us how to implement their own density distributions in the DFMSPH. Now this option has been added. Also we found that the calculated Double-Folding Potential (DFP) is approximated more accurately by the Gross-Kalinowski (GK) profile. This option has been also added.

A MATLAB Library for Rapid Prototyping of Wireless Communications Algorithms with the Universal Software Radio Peripheral (USRP) Radio Family

DTIC Science & Technology

2013-06-01

Radio is a software development toolkit that provides signal processing blocks to drive the SDR. GNU Radio has many strong points – it is actively...maintained with a large user base, new capabilities are constantly being added, and compiled C code is fast for many real-time applications such as...programming interface (API) makes learning the architecture a daunting task, even for the experienced software developer. This requirement poses many

A Code Generation Approach for Auto-Vectorization in the Spade Compiler

NASA Astrophysics Data System (ADS)

Wang, Huayong; Andrade, Henrique; Gedik, Buğra; Wu, Kun-Lung

We describe an auto-vectorization approach for the Spade stream processing programming language, comprising two ideas. First, we provide support for vectors as a primitive data type. Second, we provide a C++ library with architecture-specific implementations of a large number of pre-vectorized operations as the means to support language extensions. We evaluate our approach with several stream processing operators, contrasting Spade's auto-vectorization with the native auto-vectorization provided by the GNU gcc and Intel icc compilers.

Mushu, a free- and open source BCI signal acquisition, written in Python.

PubMed

Venthur, Bastian; Blankertz, Benjamin

2012-01-01

The following paper describes Mushu, a signal acquisition software for retrieval and online streaming of Electroencephalography (EEG) data. It is written, but not limited, to the needs of Brain Computer Interfacing (BCI). It's main goal is to provide a unified interface to EEG data regardless of the amplifiers used. It runs under all major operating systems, like Windows, Mac OS and Linux, is written in Python and is free- and open source software licensed under the terms of the GNU General Public License.

UTM: Universal Transit Modeller

NASA Astrophysics Data System (ADS)

Deeg, Hans J.

2014-12-01

The Universal Transit Modeller (UTM) is a light-curve simulator for all kinds of transiting or eclipsing configurations between arbitrary numbers of several types of objects, which may be stars, planets, planetary moons, and planetary rings. A separate fitting program, UFIT (Universal Fitter) is part of the UTM distribution and may be used to derive best fits to light-curves for any set of continuously variable parameters. UTM/UFIT is written in IDL code and its source is released in the public domain under the GNU General Public License.

A Model for Atomic and Molecular Interstellar Gas: The Meudon PDR Code

NASA Astrophysics Data System (ADS)

Le Petit, Franck; Nehmé, Cyrine; Le Bourlot, Jacques; Roueff, Evelyne

2006-06-01

We present the revised ``Meudon'' model of photon-dominated region (PDR) code, available on the Web under the GNU Public License. General organization of the code is described down to a level that should allow most observers to use it as an interpretation tool with minimal help from our part. Two grids of models, one for low-excitation diffuse clouds and one for dense highly illuminated clouds, are discussed, and some new results on PDR modelization highlighted.

Adapting GNU random forest program for Unix and Windows

NASA Astrophysics Data System (ADS)

Jirina, Marcel; Krayem, M. Said; Jirina, Marcel, Jr.

2013-10-01

The Random Forest is a well-known method and also a program for data clustering and classification. Unfortunately, the original Random Forest program is rather difficult to use. Here we describe a new version of this program originally written in Fortran 77. The modified program in Fortran 95 needs to be compiled only once and information for different tasks is passed with help of arguments. The program was tested with 24 data sets from UCI MLR and results are available on the net.

Mobile Situational Awareness Tool: Unattended Ground Sensor-Based Remote Surveillance System

DTIC Science & Technology

2014-09-01

into prototyped WSNs. In 2012, the Raspberry Pi , an SBC with an Arm-Processor running Gnu/Linux also designed for students and hobbyists, entered...the market selling for only $25 each [30]. The Raspberry Pi was the size of a credit card, had the ability to connect to a wide variety of...peripherals to include Wi-Fi adapters and cameras, and had enough processing power to play high-definition video [31]. The Raspberry Pi proved to be

Taverna: a tool for building and running workflows of services

PubMed Central

Hull, Duncan; Wolstencroft, Katy; Stevens, Robert; Goble, Carole; Pocock, Mathew R.; Li, Peter; Oinn, Tom

2006-01-01

Taverna is an application that eases the use and integration of the growing number of molecular biology tools and databases available on the web, especially web services. It allows bioinformaticians to construct workflows or pipelines of services to perform a range of different analyses, such as sequence analysis and genome annotation. These high-level workflows can integrate many different resources into a single analysis. Taverna is available freely under the terms of the GNU Lesser General Public License (LGPL) from . PMID:16845108

Radio Implementation of a Testbed For Cognitive Radio Source Localization Using USRPS and GNU Radio

DTIC Science & Technology

2014-09-01

average received energy F FFT vector size FS sampling rate g gain h channel attenuation H0 hypothesis 0 H1 hypothesis 1 I in-phase L packet size...Amplitude Modulation (QAM)). The baseband signal is then sent to the USRP in the form of in-phase (I) and quadrature (Q) complex samples to be further... sampling rate defines the bandwidth of the transmitted signal, which must be less than the channel separation to give non- overlapping channels. The FFT

Application of Advanced Multi-Core Processor Technologies to Oceanographic Research

DTIC Science & Technology

2014-09-30

Jordan Stanway are taking on the work of analyzing their code, and we are working on the Robot Operating System (ROS) and MOOS-DB systems to evaluate...Linux/GNU operating system that should reduce the time required to build the kernel and userspace significantly. This part of the work is vital to...the platform to be used not only as a service, but also as a private deployable package. As much as possible, this system was built using operating

DOVIS 2.0: An Efficient and Easy to Use Parallel Virtual Screening Tool Based on AutoDock 4.0

DTIC Science & Technology

2008-09-08

under the GNU General Public License. Background Molecular docking is a computational method that pre- dicts how a ligand interacts with a receptor...Hence, it is an important tool in studying receptor-ligand interactions and plays an essential role in drug design. Particularly, molecular docking has...libraries from OpenBabel and setup a molecular data structure as a C++ object in our program. This makes handling of molecular structures (e.g., atoms

Generating and using truly random quantum states in Mathematica

NASA Astrophysics Data System (ADS)

Miszczak, Jarosław Adam

2012-01-01

The problem of generating random quantum states is of a great interest from the quantum information theory point of view. In this paper we present a package for Mathematica computing system harnessing a specific piece of hardware, namely Quantis quantum random number generator (QRNG), for investigating statistical properties of quantum states. The described package implements a number of functions for generating random states, which use Quantis QRNG as a source of randomness. It also provides procedures which can be used in simulations not related directly to quantum information processing. Program summaryProgram title: TRQS Catalogue identifier: AEKA_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKA_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 7924 No. of bytes in distributed program, including test data, etc.: 88 651 Distribution format: tar.gz Programming language: Mathematica, C Computer: Requires a Quantis quantum random number generator (QRNG, http://www.idquantique.com/true-random-number-generator/products-overview.html) and supporting a recent version of Mathematica Operating system: Any platform supporting Mathematica; tested with GNU/Linux (32 and 64 bit) RAM: Case dependent Classification: 4.15 Nature of problem: Generation of random density matrices. Solution method: Use of a physical quantum random number generator. Running time: Generating 100 random numbers takes about 1 second, generating 1000 random density matrices takes more than a minute.

Revision of FMM-Yukawa: An adaptive fast multipole method for screened Coulomb interactions

NASA Astrophysics Data System (ADS)

Zhang, Bo; Huang, Jingfang; Pitsianis, Nikos P.; Sun, Xiaobai

2010-12-01

FMM-YUKAWA is a mathematical software package primarily for rapid evaluation of the screened Coulomb interactions of N particles in three dimensional space. Since its release, we have revised and re-organized the data structure, software architecture, and user interface, for the purpose of enabling more flexible, broader and easier use of the package. The package and its documentation are available at http://www.fastmultipole.org/, along with a few other closely related mathematical software packages. New version program summaryProgram title: FMM-Yukawa Catalogue identifier: AEEQ_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEQ_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU GPL 2.0 No. of lines in distributed program, including test data, etc.: 78 704 No. of bytes in distributed program, including test data, etc.: 854 265 Distribution format: tar.gz Programming language: FORTRAN 77, FORTRAN 90, and C. Requires gcc and gfortran version 4.4.3 or later Computer: All Operating system: Any Classification: 4.8, 4.12 Catalogue identifier of previous version: AEEQ_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2331 Does the new version supersede the previous version?: Yes Nature of problem: To evaluate the screened Coulomb potential and force field of N charged particles, and to evaluate a convolution type integral where the Green's function is the fundamental solution of the modified Helmholtz equation. Solution method: The new version of fast multipole method (FMM) that diagonalizes the multipole-to-local translation operator is applied with the tree structure adaptive to sample particle locations. Reasons for new version: To handle much larger particle ensembles, to enable the iterative use of the subroutines in a solver, and to remove potential contention in assignments for parallelization. Summary of revisions: The software package FMM-Yukawa has been revised and re-organized in data structure, software architecture, programming methods, and user interface. The revision enables more flexible use of the package and economic use of memory resources. It consists of five stages. The initial stage (stage 1) determines, based on the accuracy requirement and FMM theory, the length of multipole expansions and the number of quadrature points for diagonalization, and loads the quadrature nodes and weights that are computed off line. Stage 2 constructs the oct-tree and interaction lists, with adaptation to the sparsity or density of particles and employing a dynamic memory allocation scheme at every tree level. Stage 3 executes the core FMM subroutine for numerical calculation of the particle interactions. The subroutine can now be used iteratively as in a solver, while the particle locations remain the same. Stage 4 releases the memory allocated in Stage 2 for the adaptive tree and interaction lists. The user can modify the iterative routine easily. When the particle locations are changed such as in a molecular dynamics simulation, stage 2 to 4 can also be used together repeatedly. The final stage releases the memory space used for the quadrature and other remaining FMM parameters. Programs at the stage level and at the user interface are re-written in the C programming language, while most of the translation and interaction operations remain in FORTRAN. As a result of the change in data structures and memory allocation, the revised package can accommodate much larger particle ensembles while maintaining the same accuracy-efficiency performance. The new version is also developed as an important precursor to its parallel counterpart on multi-core or many core processors in a shared memory programming environment. Particularly, in order to ensure mutual exclusion in concurrent updates without incurring extra latency, we have replaced all the assignment statements at a source box that put its data to multiple target boxes with assignments at every target box that gather data from source boxes. This amounts to replacing the column version of matrix-vector multiplication with the row version. The matrix here, however, is in compressive representation. Sufficient care is taken in the revision not to alter the algorithmic complexity or numerical behavior, as concurrent writing potentially takes place in the upward calculation of the multipole expansion coefficients, interactions at every level of the FMM tree, and downward calculation of the local expansion coefficients. The software modules and their compositions are also organized according to the stages they are used. Demonstration files and makefiles for merging the user routines and the library routines are provided. Restrictions: Accuracy requirement is described in terms of three or six digits. Higher multiples of three digits will be allowed in a later version. Finer decimation in digits for accuracy specification may or may not be necessary. Unusual features: Ready and friendly for customized use and instrumental in expression of concurrency and dependency for efficient parallelization. Running time: The running time depends linearly on the number N of particles, and varies with the distribution characteristics of the particle distribution. It also depends on the accuracy requirement, a higher accuracy requirement takes relatively longer time. The code outperforms the direct summation method when N⩾750.

Nonlinear Boltzmann equation for the homogeneous isotropic case: Minimal deterministic Matlab program

NASA Astrophysics Data System (ADS)

Asinari, Pietro

2010-10-01

The homogeneous isotropic Boltzmann equation (HIBE) is a fundamental dynamic model for many applications in thermodynamics, econophysics and sociodynamics. Despite recent hardware improvements, the solution of the Boltzmann equation remains extremely challenging from the computational point of view, in particular by deterministic methods (free of stochastic noise). This work aims to improve a deterministic direct method recently proposed [V.V. Aristov, Kluwer Academic Publishers, 2001] for solving the HIBE with a generic collisional kernel and, in particular, for taking care of the late dynamics of the relaxation towards the equilibrium. Essentially (a) the original problem is reformulated in terms of particle kinetic energy (exact particle number and energy conservation during microscopic collisions) and (b) the computation of the relaxation rates is improved by the DVM-like correction, where DVM stands for Discrete Velocity Model (ensuring that the macroscopic conservation laws are exactly satisfied). Both these corrections make possible to derive very accurate reference solutions for this test case. Moreover this work aims to distribute an open-source program (called HOMISBOLTZ), which can be redistributed and/or modified for dealing with different applications, under the terms of the GNU General Public License. The program has been purposely designed in order to be minimal, not only with regards to the reduced number of lines (less than 1000), but also with regards to the coding style (as simple as possible). Program summaryProgram title: HOMISBOLTZ Catalogue identifier: AEGN_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGN_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License No. of lines in distributed program, including test data, etc.: 23 340 No. of bytes in distributed program, including test data, etc.: 7 635 236 Distribution format: tar.gz Programming language: Tested with Matlab version ⩽6.5. However, in principle, any recent version of Matlab or Octave should work Computer: All supporting Matlab or Octave Operating system: All supporting Matlab or Octave RAM: 300 MBytes Classification: 23 Nature of problem: The problem consists in integrating the homogeneous Boltzmann equation for a generic collisional kernel in case of isotropic symmetry, by a deterministic direct method. Difficulties arise from the multi-dimensionality of the collisional operator and from satisfying the conservation of particle number and energy (momentum is trivial for this test case) as accurately as possible, in order to preserve the late dynamics. Solution method: The solution is based on the method proposed by Aristov (2001) [1], but with two substantial improvements: (a) the original problem is reformulated in terms of particle kinetic energy (this allows one to ensure exact particle number and energy conservation during microscopic collisions) and (b) a DVM-like correction (where DVM stands for Discrete Velocity Model) is adopted for improving the relaxation rates (this allows one to satisfy exactly the conservation laws at macroscopic level, which is particularly important for describing the late dynamics in the relaxation towards the equilibrium). Both these corrections make possible to derive very accurate reference solutions for this test case. Restrictions: The nonlinear Boltzmann equation is extremely challenging from the computational point of view, in particular for deterministic methods, despite the increased computational power of recent hardware. In this work, only the homogeneous isotropic case is considered, for making possible the development of a minimal program (by a simple scripting language) and allowing the user to check the advantages of the proposed improvements beyond Aristov's (2001) method [1]. The initial conditions are supposed parameterized according to a fixed analytical expression, but this can be easily modified. Running time: From minutes to hours (depending on the adopted discretization of the kinetic energy space). For example, on a 64 bit workstation with Intel CoreTM i7-820Q Quad Core CPU at 1.73 GHz and 8 MBytes of RAM, the provided test run (with the corresponding binary data file storing the pre-computed relaxation rates) requires 154 seconds. References:V.V. Aristov, Direct Methods for Solving the Boltzmann Equation and Study of Nonequilibrium Flows, Kluwer Academic Publishers, 2001.

Making Earth's earliest continental crust - an analogue from voluminous Neogene silicic volcanism in NE-Iceland

NASA Astrophysics Data System (ADS)

Berg, Sylvia E.; Troll, Valentin R.; Burchardt, Steffi; Riishuus, Morten S.; Deegan, Frances M.; Harris, Chris; Whitehouse, Martin J.; Gústafsson, Ludvik E.

2014-05-01

Borgarfjörður Eystri in NE-Iceland represents the second-most voluminous exposure of silicic eruptive rocks in Iceland and is a superb example of bimodal volcanism (Bunsen-Daly gap), which represents a long-standing controversy that touches on the problem of crustal growth in early Earth. The silicic rocks in NE-Iceland approach 25 % of the exposed rock mass in the region (Gústafsson et al., 1989), thus they significantly exceed the usual ≤ 12 % in Iceland as a whole (e.g. Walker, 1966; Jonasson, 2007). The origin, significance, and duration of the voluminous (> 300 km3) and dominantly explosive silicic activity in Borgarfjörður Eystri is not yet constrained (c.f. Gústafsson, 1992), leaving us unclear as to what causes silicic volcanism in otherwise basaltic provinces. Here we report SIMS zircon U-Pb ages and δ18O values from the region, which record the commencement of silicic igneous activity with rhyolite lavas at 13.5 to 12.8 Ma, closely followed by large caldera-forming ignimbrite eruptions from the Breiðavik and Dyrfjöll central volcanoes (12.4 Ma). Silicic activity ended abruptly with dacite lava at 12.1 Ma, defining a ≤ 1 Myr long window of silicic volcanism. Magma δ18O values estimated from zircon range from 3.1 to 5.5 (± 0.3; n = 170) and indicate up to 45 % assimilation of a low-δ18O component (e.g. typically δ18O = 0 ‰, Bindeman et al., 2012). A Neogene rift relocation (Martin et al., 2011) or the birth of an off-rift zone to the east of the mature rift associated with a thermal/chemical pulse in the Iceland plume (Óskarsson & Riishuus, 2013), likely brought mantle-derived magma into contact with fertile hydrothermally-altered basaltic crust. The resulting interaction triggered large-scale crustal melting and generated mixed-origin silicic melts. Such rapid formation of silicic magmas from sustained basaltic volcanism may serve as an analogue for generating continental crust in a subduction-free early Earth (e.g. ≥ 3 Ga, Kamber et al., 2005). REFERENCES: Bindeman, I.N., et al., 2012. Terra Nova 24, 227-232. Gústafsson, L.E., et al., 1989. Jökull, v. 39, 75-89. Gústafsson, L.E., 1992. PhD dissertation, Freie Universität Berlin. Jonasson, K., 2007. Journal of Geodynamics, 43, 101-117. Kamber, B.S., et al., 2005. Earth Planet. Sci. Lett., Vol. 240 (2), 276-290. Martin, E., et al., 2011. Earth Planet. Sc. Lett., 311, 28-38. Óskarsson, B.V., & Riishuus, M.S., 2013. J. Volcanol. Geoth.Res., 267, 92-118. Walker, G.P.L., 1966. Bull. Volcanol., 29 (1), 375-402.

dendextend: an R package for visualizing, adjusting and comparing trees of hierarchical clustering

PubMed Central

2015-01-01

Summary: dendextend is an R package for creating and comparing visually appealing tree diagrams. dendextend provides utility functions for manipulating dendrogram objects (their color, shape and content) as well as several advanced methods for comparing trees to one another (both statistically and visually). As such, dendextend offers a flexible framework for enhancing R's rich ecosystem of packages for performing hierarchical clustering of items. Availability and implementation: The dendextend R package (including detailed introductory vignettes) is available under the GPL-2 Open Source license and is freely available to download from CRAN at: (http://cran.r-project.org/package=dendextend) Contact: Tal.Galili@math.tau.ac.il PMID:26209431

THESEUS: maximum likelihood superpositioning and analysis of macromolecular structures.

PubMed

Theobald, Douglas L; Wuttke, Deborah S

2006-09-01

THESEUS is a command line program for performing maximum likelihood (ML) superpositions and analysis of macromolecular structures. While conventional superpositioning methods use ordinary least-squares (LS) as the optimization criterion, ML superpositions provide substantially improved accuracy by down-weighting variable structural regions and by correcting for correlations among atoms. ML superpositioning is robust and insensitive to the specific atoms included in the analysis, and thus it does not require subjective pruning of selected variable atomic coordinates. Output includes both likelihood-based and frequentist statistics for accurate evaluation of the adequacy of a superposition and for reliable analysis of structural similarities and differences. THESEUS performs principal components analysis for analyzing the complex correlations found among atoms within a structural ensemble. ANSI C source code and selected binaries for various computing platforms are available under the GNU open source license from http://monkshood.colorado.edu/theseus/ or http://www.theseus3d.org.

Pyrite: A blender plugin for visualizing molecular dynamics simulations using industry-standard rendering techniques.

PubMed

Rajendiran, Nivedita; Durrant, Jacob D

2018-05-05

Molecular dynamics (MD) simulations provide critical insights into many biological mechanisms. Programs such as VMD, Chimera, and PyMOL can produce impressive simulation visualizations, but they lack many advanced rendering algorithms common in the film and video-game industries. In contrast, the modeling program Blender includes such algorithms but cannot import MD-simulation data. MD trajectories often require many gigabytes of memory/disk space, complicating Blender import. We present Pyrite, a Blender plugin that overcomes these limitations. Pyrite allows researchers to visualize MD simulations within Blender, with full access to Blender's cutting-edge rendering techniques. We expect Pyrite-generated images to appeal to students and non-specialists alike. A copy of the plugin is available at http://durrantlab.com/pyrite/, released under the terms of the GNU General Public License Version 3. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

GRN2SBML: automated encoding and annotation of inferred gene regulatory networks complying with SBML.

PubMed

Vlaic, Sebastian; Hoffmann, Bianca; Kupfer, Peter; Weber, Michael; Dräger, Andreas

2013-09-01

GRN2SBML automatically encodes gene regulatory networks derived from several inference tools in systems biology markup language. Providing a graphical user interface, the networks can be annotated via the simple object access protocol (SOAP)-based application programming interface of BioMart Central Portal and minimum information required in the annotation of models registry. Additionally, we provide an R-package, which processes the output of supported inference algorithms and automatically passes all required parameters to GRN2SBML. Therefore, GRN2SBML closes a gap in the processing pipeline between the inference of gene regulatory networks and their subsequent analysis, visualization and storage. GRN2SBML is freely available under the GNU Public License version 3 and can be downloaded from http://www.hki-jena.de/index.php/0/2/490. General information on GRN2SBML, examples and tutorials are available at the tool's web page.

SASSIE: A program to study intrinsically disordered biological molecules and macromolecular ensembles using experimental scattering restraints

NASA Astrophysics Data System (ADS)

Curtis, Joseph E.; Raghunandan, Sindhu; Nanda, Hirsh; Krueger, Susan

2012-02-01

A program to construct ensembles of biomolecular structures that are consistent with experimental scattering data are described. Specifically, we generate an ensemble of biomolecular structures by varying sets of backbone dihedral angles that are then filtered using experimentally determined restraints to rapidly determine structures that have scattering profiles that are consistent with scattering data. We discuss an application of these tools to predict a set of structures for the HIV-1 Gag protein, an intrinsically disordered protein, that are consistent with small-angle neutron scattering experimental data. We have assembled these algorithms into a program called SASSIE for structure generation, visualization, and analysis of intrinsically disordered proteins and other macromolecular ensembles using neutron and X-ray scattering restraints. Program summaryProgram title: SASSIE Catalogue identifier: AEKL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKL_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License v3 No. of lines in distributed program, including test data, etc.: 3 991 624 No. of bytes in distributed program, including test data, etc.: 826 Distribution format: tar.gz Programming language: Python, C/C++, Fortran Computer: PC/Mac Operating system: 32- and 64-bit Linux (Ubuntu 10.04, Centos 5.6) and Mac OS X (10.6.6) RAM: 1 GB Classification: 3 External routines: Python 2.6.5, numpy 1.4.0, swig 1.3.40, scipy 0.8.0, Gnuplot-py-1.8, Tcl 8.5, Tk 8.5, Mac installation requires aquaterm 1.0 (or X window system) and Xcode 3 development tools. Nature of problem: Open source software to generate structures of disordered biological molecules that subsequently allow for the comparison of computational and experimental results is limiting the use of scattering resources. Solution method: Starting with an all atom model of a protein, for example, users can input regions to vary dihedral angles, ensembles of structures can be generated. Additionally, simple two-body rigid-body rotations are supported with and without disordered regions. Generated structures can then be used to calculate small-angle scattering profiles which can then be filtered against experimentally determined data. Filtered structures can be visualized individually or as an ensemble using density plots. In the modular and expandable program framework the user can easily access our subroutines and structural coordinates can be easily obtained for study using other computational physics methods. Additional comments: The distribution file for this program is over 159 Mbytes and therefore is not delivered directly when download or Email is requested. Instead an html file giving details of how the program can be obtained is sent. Running time: Varies depending on application. Typically 10 minutes to 24 hours depending on the number of generated structures.

Shiny-phyloseq: Web application for interactive microbiome analysis with provenance tracking.

PubMed

McMurdie, Paul J; Holmes, Susan

2015-01-15

We have created a Shiny-based Web application, called Shiny-phyloseq, for dynamic interaction with microbiome data that runs on any modern Web browser and requires no programming, increasing the accessibility and decreasing the entrance requirement to using phyloseq and related R tools. Along with a data- and context-aware dynamic interface for exploring the effects of parameter and method choices, Shiny-phyloseq also records the complete user input and subsequent graphical results of a user's session, allowing the user to archive, share and reproduce the sequence of steps that created their result-without writing any new code themselves. Shiny-phyloseq is implemented entirely in the R language. It can be hosted/launched by any system with R installed, including Windows, Mac OS and most Linux distributions. Information technology administrators can also host Shiny--phyloseq from a remote server, in which case users need only have a Web browser installed. Shiny-phyloseq is provided free of charge under a GPL-3 open-source license through GitHub at http://joey711.github.io/shiny-phyloseq/. © The Author 2014. Published by Oxford University Press.

WeBIAS: a web server for publishing bioinformatics applications.

PubMed

Daniluk, Paweł; Wilczyński, Bartek; Lesyng, Bogdan

2015-11-02

One of the requirements for a successful scientific tool is its availability. Developing a functional web service, however, is usually considered a mundane and ungratifying task, and quite often neglected. When publishing bioinformatic applications, such attitude puts additional burden on the reviewers who have to cope with poorly designed interfaces in order to assess quality of presented methods, as well as impairs actual usefulness to the scientific community at large. In this note we present WeBIAS-a simple, self-contained solution to make command-line programs accessible through web forms. It comprises a web portal capable of serving several applications and backend schedulers which carry out computations. The server handles user registration and authentication, stores queries and results, and provides a convenient administrator interface. WeBIAS is implemented in Python and available under GNU Affero General Public License. It has been developed and tested on GNU/Linux compatible platforms covering a vast majority of operational WWW servers. Since it is written in pure Python, it should be easy to deploy also on all other platforms supporting Python (e.g. Windows, Mac OS X). Documentation and source code, as well as a demonstration site are available at http://bioinfo.imdik.pan.pl/webias . WeBIAS has been designed specifically with ease of installation and deployment of services in mind. Setting up a simple application requires minimal effort, yet it is possible to create visually appealing, feature-rich interfaces for query submission and presentation of results.

DHLAS: A web-based information system for statistical genetic analysis of HLA population data.

PubMed

Thriskos, P; Zintzaras, E; Germenis, A

2007-03-01

DHLAS (database HLA system) is a user-friendly, web-based information system for the analysis of human leukocyte antigens (HLA) data from population studies. DHLAS has been developed using JAVA and the R system, it runs on a Java Virtual Machine and its user-interface is web-based powered by the servlet engine TOMCAT. It utilizes STRUTS, a Model-View-Controller framework and uses several GNU packages to perform several of its tasks. The database engine it relies upon for fast access is MySQL, but others can be used a well. The system estimates metrics, performs statistical testing and produces graphs required for HLA population studies: (i) Hardy-Weinberg equilibrium (calculated using both asymptotic and exact tests), (ii) genetics distances (Euclidian or Nei), (iii) phylogenetic trees using the unweighted pair group method with averages and neigbor-joining method, (iv) linkage disequilibrium (pairwise and overall, including variance estimations), (v) haplotype frequencies (estimate using the expectation-maximization algorithm) and (vi) discriminant analysis. The main merit of DHLAS is the incorporation of a database, thus, the data can be stored and manipulated along with integrated genetic data analysis procedures. In addition, it has an open architecture allowing the inclusion of other functions and procedures.

System for Automated Geoscientific Analyses (SAGA) v. 2.1.4

NASA Astrophysics Data System (ADS)

Conrad, O.; Bechtel, B.; Bock, M.; Dietrich, H.; Fischer, E.; Gerlitz, L.; Wehberg, J.; Wichmann, V.; Böhner, J.

2015-02-01

The System for Automated Geoscientific Analyses (SAGA) is an open-source Geographic Information System (GIS), mainly licensed under the GNU General Public License. Since its first release in 2004, SAGA has rapidly developed from a specialized tool for digital terrain analysis to a comprehensive and globally established GIS platform for scientific analysis and modeling. SAGA is coded in C++ in an object oriented design and runs under several operating systems including Windows and Linux. Key functional features of the modular organized software architecture comprise an application programming interface for the development and implementation of new geoscientific methods, an easily approachable graphical user interface with many visualization options, a command line interpreter, and interfaces to scripting and low level programming languages like R and Python. The current version 2.1.4 offers more than 700 tools, which are implemented in dynamically loadable libraries or shared objects and represent the broad scopes of SAGA in numerous fields of geoscientific endeavor and beyond. In this paper, we inform about the system's architecture, functionality, and its current state of development and implementation. Further, we highlight the wide spectrum of scientific applications of SAGA in a review of published studies with special emphasis on the core application areas digital terrain analysis, geomorphology, soil science, climatology and meteorology, as well as remote sensing.

System for Automated Geoscientific Analyses (SAGA) v. 2.1.4

NASA Astrophysics Data System (ADS)

Conrad, O.; Bechtel, B.; Bock, M.; Dietrich, H.; Fischer, E.; Gerlitz, L.; Wehberg, J.; Wichmann, V.; Böhner, J.

2015-07-01

The System for Automated Geoscientific Analyses (SAGA) is an open source geographic information system (GIS), mainly licensed under the GNU General Public License. Since its first release in 2004, SAGA has rapidly developed from a specialized tool for digital terrain analysis to a comprehensive and globally established GIS platform for scientific analysis and modeling. SAGA is coded in C++ in an object oriented design and runs under several operating systems including Windows and Linux. Key functional features of the modular software architecture comprise an application programming interface for the development and implementation of new geoscientific methods, a user friendly graphical user interface with many visualization options, a command line interpreter, and interfaces to interpreted languages like R and Python. The current version 2.1.4 offers more than 600 tools, which are implemented in dynamically loadable libraries or shared objects and represent the broad scopes of SAGA in numerous fields of geoscientific endeavor and beyond. In this paper, we inform about the system's architecture, functionality, and its current state of development and implementation. Furthermore, we highlight the wide spectrum of scientific applications of SAGA in a review of published studies, with special emphasis on the core application areas digital terrain analysis, geomorphology, soil science, climatology and meteorology, as well as remote sensing.

ABrowse--a customizable next-generation genome browser framework.

PubMed

Kong, Lei; Wang, Jun; Zhao, Shuqi; Gu, Xiaocheng; Luo, Jingchu; Gao, Ge

2012-01-05

With the rapid growth of genome sequencing projects, genome browser is becoming indispensable, not only as a visualization system but also as an interactive platform to support open data access and collaborative work. Thus a customizable genome browser framework with rich functions and flexible configuration is needed to facilitate various genome research projects. Based on next-generation web technologies, we have developed a general-purpose genome browser framework ABrowse which provides interactive browsing experience, open data access and collaborative work support. By supporting Google-map-like smooth navigation, ABrowse offers end users highly interactive browsing experience. To facilitate further data analysis, multiple data access approaches are supported for external platforms to retrieve data from ABrowse. To promote collaborative work, an online user-space is provided for end users to create, store and share comments, annotations and landmarks. For data providers, ABrowse is highly customizable and configurable. The framework provides a set of utilities to import annotation data conveniently. To build ABrowse on existing annotation databases, data providers could specify SQL statements according to database schema. And customized pages for detailed information display of annotation entries could be easily plugged in. For developers, new drawing strategies could be integrated into ABrowse for new types of annotation data. In addition, standard web service is provided for data retrieval remotely, providing underlying machine-oriented programming interface for open data access. ABrowse framework is valuable for end users, data providers and developers by providing rich user functions and flexible customization approaches. The source code is published under GNU Lesser General Public License v3.0 and is accessible at http://www.abrowse.org/. To demonstrate all the features of ABrowse, a live demo for Arabidopsis thaliana genome has been built at http://arabidopsis.cbi.edu.cn/.

Porcupine: A visual pipeline tool for neuroimaging analysis

PubMed Central

Snoek, Lukas; Knapen, Tomas

2018-01-01

The field of neuroimaging is rapidly adopting a more reproducible approach to data acquisition and analysis. Data structures and formats are being standardised and data analyses are getting more automated. However, as data analysis becomes more complicated, researchers often have to write longer analysis scripts, spanning different tools across multiple programming languages. This makes it more difficult to share or recreate code, reducing the reproducibility of the analysis. We present a tool, Porcupine, that constructs one’s analysis visually and automatically produces analysis code. The graphical representation improves understanding of the performed analysis, while retaining the flexibility of modifying the produced code manually to custom needs. Not only does Porcupine produce the analysis code, it also creates a shareable environment for running the code in the form of a Docker image. Together, this forms a reproducible way of constructing, visualising and sharing one’s analysis. Currently, Porcupine links to Nipype functionalities, which in turn accesses most standard neuroimaging analysis tools. Our goal is to release researchers from the constraints of specific implementation details, thereby freeing them to think about novel and creative ways to solve a given problem. Porcupine improves the overview researchers have of their processing pipelines, and facilitates both the development and communication of their work. This will reduce the threshold at which less expert users can generate reusable pipelines. With Porcupine, we bridge the gap between a conceptual and an implementational level of analysis and make it easier for researchers to create reproducible and shareable science. We provide a wide range of examples and documentation, as well as installer files for all platforms on our website: https://timvanmourik.github.io/Porcupine. Porcupine is free, open source, and released under the GNU General Public License v3.0. PMID:29746461

Pep2Path: automated mass spectrometry-guided genome mining of peptidic natural products.

PubMed

Medema, Marnix H; Paalvast, Yared; Nguyen, Don D; Melnik, Alexey; Dorrestein, Pieter C; Takano, Eriko; Breitling, Rainer

2014-09-01

Nonribosomally and ribosomally synthesized bioactive peptides constitute a source of molecules of great biomedical importance, including antibiotics such as penicillin, immunosuppressants such as cyclosporine, and cytostatics such as bleomycin. Recently, an innovative mass-spectrometry-based strategy, peptidogenomics, has been pioneered to effectively mine microbial strains for novel peptidic metabolites. Even though mass-spectrometric peptide detection can be performed quite fast, true high-throughput natural product discovery approaches have still been limited by the inability to rapidly match the identified tandem mass spectra to the gene clusters responsible for the biosynthesis of the corresponding compounds. With Pep2Path, we introduce a software package to fully automate the peptidogenomics approach through the rapid Bayesian probabilistic matching of mass spectra to their corresponding biosynthetic gene clusters. Detailed benchmarking of the method shows that the approach is powerful enough to correctly identify gene clusters even in data sets that consist of hundreds of genomes, which also makes it possible to match compounds from unsequenced organisms to closely related biosynthetic gene clusters in other genomes. Applying Pep2Path to a data set of compounds without known biosynthesis routes, we were able to identify candidate gene clusters for the biosynthesis of five important compounds. Notably, one of these clusters was detected in a genome from a different subphylum of Proteobacteria than that in which the molecule had first been identified. All in all, our approach paves the way towards high-throughput discovery of novel peptidic natural products. Pep2Path is freely available from http://pep2path.sourceforge.net/, implemented in Python, licensed under the GNU General Public License v3 and supported on MS Windows, Linux and Mac OS X.

CoSMoMVPA: Multi-Modal Multivariate Pattern Analysis of Neuroimaging Data in Matlab/GNU Octave.

PubMed

Oosterhof, Nikolaas N; Connolly, Andrew C; Haxby, James V

2016-01-01

Recent years have seen an increase in the popularity of multivariate pattern (MVP) analysis of functional magnetic resonance (fMRI) data, and, to a much lesser extent, magneto- and electro-encephalography (M/EEG) data. We present CoSMoMVPA, a lightweight MVPA (MVP analysis) toolbox implemented in the intersection of the Matlab and GNU Octave languages, that treats both fMRI and M/EEG data as first-class citizens. CoSMoMVPA supports all state-of-the-art MVP analysis techniques, including searchlight analyses, classification, correlations, representational similarity analysis, and the time generalization method. These can be used to address both data-driven and hypothesis-driven questions about neural organization and representations, both within and across: space, time, frequency bands, neuroimaging modalities, individuals, and species. It uses a uniform data representation of fMRI data in the volume or on the surface, and of M/EEG data at the sensor and source level. Through various external toolboxes, it directly supports reading and writing a variety of fMRI and M/EEG neuroimaging formats, and, where applicable, can convert between them. As a result, it can be integrated readily in existing pipelines and used with existing preprocessed datasets. CoSMoMVPA overloads the traditional volumetric searchlight concept to support neighborhoods for M/EEG and surface-based fMRI data, which supports localization of multivariate effects of interest across space, time, and frequency dimensions. CoSMoMVPA also provides a generalized approach to multiple comparison correction across these dimensions using Threshold-Free Cluster Enhancement with state-of-the-art clustering and permutation techniques. CoSMoMVPA is highly modular and uses abstractions to provide a uniform interface for a variety of MVP measures. Typical analyses require a few lines of code, making it accessible to beginner users. At the same time, expert programmers can easily extend its functionality. CoSMoMVPA comes with extensive documentation, including a variety of runnable demonstration scripts and analysis exercises (with example data and solutions). It uses best software engineering practices including version control, distributed development, an automated test suite, and continuous integration testing. It can be used with the proprietary Matlab and the free GNU Octave software, and it complies with open source distribution platforms such as NeuroDebian. CoSMoMVPA is Free/Open Source Software under the permissive MIT license. Website: http://cosmomvpa.org Source code: https://github.com/CoSMoMVPA/CoSMoMVPA.

CoSMoMVPA: Multi-Modal Multivariate Pattern Analysis of Neuroimaging Data in Matlab/GNU Octave

PubMed Central

Oosterhof, Nikolaas N.; Connolly, Andrew C.; Haxby, James V.

2016-01-01

Recent years have seen an increase in the popularity of multivariate pattern (MVP) analysis of functional magnetic resonance (fMRI) data, and, to a much lesser extent, magneto- and electro-encephalography (M/EEG) data. We present CoSMoMVPA, a lightweight MVPA (MVP analysis) toolbox implemented in the intersection of the Matlab and GNU Octave languages, that treats both fMRI and M/EEG data as first-class citizens. CoSMoMVPA supports all state-of-the-art MVP analysis techniques, including searchlight analyses, classification, correlations, representational similarity analysis, and the time generalization method. These can be used to address both data-driven and hypothesis-driven questions about neural organization and representations, both within and across: space, time, frequency bands, neuroimaging modalities, individuals, and species. It uses a uniform data representation of fMRI data in the volume or on the surface, and of M/EEG data at the sensor and source level. Through various external toolboxes, it directly supports reading and writing a variety of fMRI and M/EEG neuroimaging formats, and, where applicable, can convert between them. As a result, it can be integrated readily in existing pipelines and used with existing preprocessed datasets. CoSMoMVPA overloads the traditional volumetric searchlight concept to support neighborhoods for M/EEG and surface-based fMRI data, which supports localization of multivariate effects of interest across space, time, and frequency dimensions. CoSMoMVPA also provides a generalized approach to multiple comparison correction across these dimensions using Threshold-Free Cluster Enhancement with state-of-the-art clustering and permutation techniques. CoSMoMVPA is highly modular and uses abstractions to provide a uniform interface for a variety of MVP measures. Typical analyses require a few lines of code, making it accessible to beginner users. At the same time, expert programmers can easily extend its functionality. CoSMoMVPA comes with extensive documentation, including a variety of runnable demonstration scripts and analysis exercises (with example data and solutions). It uses best software engineering practices including version control, distributed development, an automated test suite, and continuous integration testing. It can be used with the proprietary Matlab and the free GNU Octave software, and it complies with open source distribution platforms such as NeuroDebian. CoSMoMVPA is Free/Open Source Software under the permissive MIT license. Website: http://cosmomvpa.org Source code: https://github.com/CoSMoMVPA/CoSMoMVPA PMID:27499741

mr: A C++ library for the matching and running of the Standard Model parameters

NASA Astrophysics Data System (ADS)

Kniehl, Bernd A.; Pikelner, Andrey F.; Veretin, Oleg L.

2016-09-01

We present the C++ program library mr that allows us to reliably calculate the values of the running parameters in the Standard Model at high energy scales. The initial conditions are obtained by relating the running parameters in the MS bar renormalization scheme to observables at lower energies with full two-loop precision. The evolution is then performed in accordance with the renormalization group equations with full three-loop precision. Pure QCD corrections to the matching and running are included through four loops. We also provide a Mathematica interface for this program library. Catalogue identifier: AFAI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AFAI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 517613 No. of bytes in distributed program, including test data, etc.: 2358729 Distribution format: tar.gz Programming language: C++. Computer: IBM PC. Operating system: Linux, Mac OS X. RAM: 1 GB Classification: 11.1. External routines: TSIL [1], OdeInt [2], boost [3] Nature of problem: The running parameters of the Standard Model renormalized in the MS bar scheme at some high renormalization scale, which is chosen by the user, are evaluated in perturbation theory as precisely as possible in two steps. First, the initial conditions at the electroweak energy scale are evaluated from the Fermi constant GF and the pole masses of the W, Z, and Higgs bosons and the bottom and top quarks including the full two-loop threshold corrections. Second, the evolution to the high energy scale is performed by numerically solving the renormalization group evolution equations through three loops. Pure QCD corrections to the matching and running are included through four loops. Solution method: Numerical integration of analytic expressions Additional comments: Available for download from URL: http://apik.github.io/mr/. The MathLink interface is tested to work with Mathematica 7-9 and, with an additional flag, also with Mathematica 10 under Linux and with Mathematica 10 under Mac OS X. Running time: less than 1 second References: [1] S. P. Martin and D. G. Robertson, Comput. Phys. Commun. 174 (2006) 133-151 [hep-ph/0501132]. [2] K. Ahnert and M. Mulansky, AIP Conf. Proc. 1389 (2011) 1586-1589 [arxiv:1110.3397 [cs.MS

The FTS atomic spectrum tool (FAST) for rapid analysis of line spectra

NASA Astrophysics Data System (ADS)

Ruffoni, M. P.

2013-07-01

The FTS Atomic Spectrum Tool (FAST) is an interactive graphical program designed to simplify the analysis of atomic emission line spectra obtained from Fourier transform spectrometers. Calculated, predicted and/or known experimental line parameters are loaded alongside experimentally observed spectral line profiles for easy comparison between new experimental data and existing results. Many such line profiles, which could span numerous spectra, may be viewed simultaneously to help the user detect problems from line blending or self-absorption. Once the user has determined that their experimental line profile fits are good, a key feature of FAST is the ability to calculate atomic branching fractions, transition probabilities, and oscillator strengths-and their uncertainties-which is not provided by existing analysis packages. Program SummaryProgram title: FAST: The FTS Atomic Spectrum Tool Catalogue identifier: AEOW_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEOW_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 293058 No. of bytes in distributed program, including test data, etc.: 13809509 Distribution format: tar.gz Programming language: C++. Computer: Intel x86-based systems. Operating system: Linux/Unix/Windows. RAM: 8 MB minimum. About 50-200 MB for a typical analysis. Classification: 2.2, 2.3, 21.2. Nature of problem: Visualisation of atomic line spectra including the comparison of theoretical line parameters with experimental atomic line profiles. Accurate intensity calibration of experimental spectra, and the determination of observed relative line intensities that are needed for calculating atomic branching fractions and oscillator strengths. Solution method: FAST is centred around a graphical interface, where a user may view sets of experimental line profiles and compare them to calculated data (such as from the Kurucz database [1]), predicted line parameters, and/or previously known experimental results. With additional information on the spectral response of the spectrometer, obtained from a calibrated standard light source, FT spectra may be intensity calibrated. In turn, this permits the user to calculate atomic branching fractions and oscillator strengths, and their respective uncertainties. Running time: Open ended. Defined by the user. References: [1] R.L. Kurucz (2007). URL http://kurucz.harvard.edu/atoms/.

Turning a remotely controllable observatory into a fully autonomous system

NASA Astrophysics Data System (ADS)

Swindell, Scott; Johnson, Chris; Gabor, Paul; Zareba, Grzegorz; Kubánek, Petr; Prouza, Michael

2014-08-01

We describe a complex process needed to turn an existing, old, operational observatory - The Steward Observatory's 61" Kuiper Telescope - into a fully autonomous system, which observers without an observer. For this purpose, we employed RTS2,1 an open sourced, Linux based observatory control system, together with other open sourced programs and tools (GNU compilers, Python language for scripting, JQuery UI for Web user interface). This presentation provides a guide with time estimates needed for a newcomers to the field to handle such challenging tasks, as fully autonomous observatory operations.

An observatory control system for the University of Hawai'i 2.2m Telescope

NASA Astrophysics Data System (ADS)

McKay, Luke; Erickson, Christopher; Mukensnable, Donn; Stearman, Anthony; Straight, Brad

2016-07-01

The University of Hawai'i 2.2m telescope at Maunakea has operated since 1970, and has had several controls upgrades to date. The newest system will operate as a distributed hierarchy of GNU/Linux central server, networked single-board computers, microcontrollers, and a modular motion control processor for the main axes. Rather than just a telescope control system, this new effort is towards a cohesive, modular, and robust whole observatory control system, with design goals of fully robotic unattended operation, high reliability, and ease of maintenance and upgrade.

DSPSR: Digital Signal Processing Software for Pulsar Astronomy

NASA Astrophysics Data System (ADS)

van Straten, W.; Bailes, M.

2010-10-01

DSPSR, written primarily in C++, is an open-source, object-oriented, digital signal processing software library and application suite for use in radio pulsar astronomy. The library implements an extensive range of modular algorithms for use in coherent dedispersion, filterbank formation, pulse folding, and other tasks. The software is installed and compiled using the standard GNU configure and make system, and is able to read astronomical data in 18 different file formats, including FITS, S2, CPSR, CPSR2, PuMa, PuMa2, WAPP, ASP, and Mark5.

Online data analysis using Web GDL

NASA Astrophysics Data System (ADS)

Jaffey, A.; Cheung, M.; Kobashi, A.

2008-12-01

The ever improving capability of modern astronomical instruments to capture data at high spatial resolution and cadence is opening up unprecedented opportunities for scientific discovery. When data sets become so large that they cannot be easily transferred over the internet, the researcher must find alternative ways to perform data analysis. One strategy is to bring the data analysis code to where the data resides. We present Web GDL, an implementation of GDL (GNU Data Language, open source incremental compiler compatible with IDL) that allows users to perform interactive data analysis within a web browser.

The Construction of Liberal Democracy: The Role of Civil-Military Institutions in State and Nation-Building in West Germany and South Africa

DTIC Science & Technology

2010-04-01

elections were held for the first time in April 1994. Nelson Mandela was elected president, ushering in a new era in South African politics. Although...between races.28 These lamentable conditions were what awaited Nelson Mandela and his Government of National Unity (GNU) when he took the presidential...oath on May 10, 1994. In addition to improving the living standards of the majority of South Africans, the Mandela government also had to address the

Technical improvements during 2005 at the La Plata Reflector TelescopeÂ

NASA Astrophysics Data System (ADS)

Bareilles, F. A.; Schwartz, M. A.; Garcia, R. E.; Solans, J. H.; Fernández Lajús, E.

We present here the technical developments carried out at the 0.8-m Reflector telescope of the La Plata Observatory during 2005, namely: the development of a new software, running under GNU/Linux, for the control of the CCD Star I Camera; the design and construction of a infrared control for the telescope and dome movements; the calculation and building of the primary and secondary-mirror baffles. These are framed in a plan for improvement, updating and automatization of this historic telescope. FULL TEXT IN SPANISH

FindGDPs: fast identification of primers for labeling microbial transcriptomes for DNA microarray analysis

PubMed Central

Blick, Robert J.; Revel, Andrew T.; Hansen, Eric J.

2008-01-01

Summary FindGDPs is a program that uses a greedy algorithm to quickly identify a set of genome-directed primers that specifically anneal to all of the open reading frames in a genome and that do not exhibit full-length complementarity to the members of another user-supplied set of nucleotide sequences. Availability The program code is distributed under the GNU General Public License at http://www8.utsouthwestern.edu/utsw/cda/dept131456/files/159331.html Contact eric.hansen@utsouthwestern.edu PMID:15593406

SAIL--a software system for sample and phenotype availability across biobanks and cohorts.

PubMed

Gostev, Mikhail; Fernandez-Banet, Julio; Rung, Johan; Dietrich, Joern; Prokopenko, Inga; Ripatti, Samuli; McCarthy, Mark I; Brazma, Alvis; Krestyaninova, Maria

2011-02-15

The Sample avAILability system-SAIL-is a web based application for searching, browsing and annotating biological sample collections or biobank entries. By providing individual-level information on the availability of specific data types (phenotypes, genetic or genomic data) and samples within a collection, rather than the actual measurement data, resource integration can be facilitated. A flexible data structure enables the collection owners to provide descriptive information on their samples using existing or custom vocabularies. Users can query for the available samples by various parameters combining them via logical expressions. The system can be scaled to hold data from millions of samples with thousands of variables. SAIL is available under Aferro-GPL open source license: https://github.com/sail.

DoctorEye: A clinically driven multifunctional platform, for accurate processing of tumors in medical images.

PubMed

Skounakis, Emmanouil; Farmaki, Christina; Sakkalis, Vangelis; Roniotis, Alexandros; Banitsas, Konstantinos; Graf, Norbert; Marias, Konstantinos

2010-01-01

This paper presents a novel, open access interactive platform for 3D medical image analysis, simulation and visualization, focusing in oncology images. The platform was developed through constant interaction and feedback from expert clinicians integrating a thorough analysis of their requirements while having an ultimate goal of assisting in accurately delineating tumors. It allows clinicians not only to work with a large number of 3D tomographic datasets but also to efficiently annotate multiple regions of interest in the same session. Manual and semi-automatic segmentation techniques combined with integrated correction tools assist in the quick and refined delineation of tumors while different users can add different components related to oncology such as tumor growth and simulation algorithms for improving therapy planning. The platform has been tested by different users and over large number of heterogeneous tomographic datasets to ensure stability, usability, extensibility and robustness with promising results. the platform, a manual and tutorial videos are available at: http://biomodeling.ics.forth.gr. it is free to use under the GNU General Public License.

BEEC: An event generator for simulating the Bc meson production at an e+e- collider

NASA Astrophysics Data System (ADS)

Yang, Zhi; Wu, Xing-Gang; Wang, Xian-You

2013-12-01

The Bc meson is a doubly heavy quark-antiquark bound state and carries flavors explicitly, which provides a fruitful laboratory for testing potential models and understanding the weak decay mechanisms for heavy flavors. In view of the prospects in Bc physics at the hadronic colliders such as Tevatron and LHC, Bc physics is attracting more and more attention. It has been shown that a high luminosity e+e- collider running around the Z0-peak is also helpful for studying the properties of Bc meson and has its own advantages. For this purpose, we write down an event generator for simulating Bc meson production through e+e- annihilation according to relevant publications. We name it BEEC, in which the color-singlet S-wave and P-wave (cb¯)-quarkonium states together with the color-octet S-wave (cb¯)-quarkonium states can be generated. BEEC can also be adopted to generate the similar charmonium and bottomonium states via the semi-exclusive channels e++e-→|(QQ¯)[n]>+Q+Q¯ with Q=b and c respectively. To increase the simulation efficiency, we simplify the amplitude as compact as possible by using the improved trace technology. BEEC is a Fortran program written in a PYTHIA-compatible format and is written in a modular structure, one may apply it to various situations or experimental environments conveniently by using the GNU C compiler make. A method to improve the efficiency of generating unweighted events within PYTHIA environment is proposed. Moreover, BEEC will generate a standard Les Houches Event data file that contains useful information of the meson and its accompanying partons, which can be conveniently imported into PYTHIA to do further hadronization and decay simulation. Catalogue identifier: AEQC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEQC_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 114868 No. of bytes in distributed program, including test data, etc.: 963939 Distribution format: tar.gz Programming language: FORTRAN 77/90. Computer: Any computer with Fortran compiler, the program is tested with GNU Fortran compiler and Intel Fortran compiler. Operating system: UNIX, Linux and Windows. RAM: About 2.0 MB. Classification: 11.2. Nature of problem: Production of charmonium, (cb¯)-quarkonium and bottomonium via e+e- annihilation channel around the Z0 peak. Solution method: The production of heavy (QQ)-quarkonium (Q,Q‧=b,c) via e+e- annihilation are estimated by using the improved trace technology. The (QQ)-quarkonium in color-singlet 1S-wave state, 1P-wave state, and the color-octet 1S-wave states have been studied within the framework of non-relativistic QCD. The code with option can generate weighted and unweighted events conveniently, in particular, the unweighted events are generated by using an improved hit-and-miss approach so as to improve the generating efficiency. Restrictions: The generator is aimed at the production of double heavy quarkonium through e+e- annihilation at the Z0 peak. The considered processes are those that are associated with two heavy quark jets, which could provide sizable quarkonium events around the Z0 peak. Running time: It depends on which option one chooses to match PYTHIA when generating the heavy quarkonium events. Typically, for the production of the S-wave quarkonium states, if setting IDPP=2 (unweighted events), then it takes about 2 h on a 2.9 GHz AMD Athlon (tm) II×4 635 Processor machine to generate 105 events; if setting IDPP=3 (weighted events), it takes only ˜16 min to generate 105 events. For the production of the P-wave quarkonium states, the time will be almost one hundred times longer than the case of the S-wave quarkonium.

Software Application Profile: Opal and Mica: open-source software solutions for epidemiological data management, harmonization and dissemination

PubMed Central

Doiron, Dany; Marcon, Yannick; Fortier, Isabel; Burton, Paul; Ferretti, Vincent

2017-01-01

Abstract Motivation Improving the dissemination of information on existing epidemiological studies and facilitating the interoperability of study databases are essential to maximizing the use of resources and accelerating improvements in health. To address this, Maelstrom Research proposes Opal and Mica, two inter-operable open-source software packages providing out-of-the-box solutions for epidemiological data management, harmonization and dissemination. Implementation Opal and Mica are two standalone but inter-operable web applications written in Java, JavaScript and PHP. They provide web services and modern user interfaces to access them. General features Opal allows users to import, manage, annotate and harmonize study data. Mica is used to build searchable web portals disseminating study and variable metadata. When used conjointly, Mica users can securely query and retrieve summary statistics on geographically dispersed Opal servers in real-time. Integration with the DataSHIELD approach allows conducting more complex federated analyses involving statistical models. Availability Opal and Mica are open-source and freely available at [www.obiba.org] under a General Public License (GPL) version 3, and the metadata models and taxonomies that accompany them are available under a Creative Commons licence. PMID:29025122

OSPREY: protein design with ensembles, flexibility, and provable algorithms.

PubMed

Gainza, Pablo; Roberts, Kyle E; Georgiev, Ivelin; Lilien, Ryan H; Keedy, Daniel A; Chen, Cheng-Yu; Reza, Faisal; Anderson, Amy C; Richardson, David C; Richardson, Jane S; Donald, Bruce R

2013-01-01

We have developed a suite of protein redesign algorithms that improves realistic in silico modeling of proteins. These algorithms are based on three characteristics that make them unique: (1) improved flexibility of the protein backbone, protein side-chains, and ligand to accurately capture the conformational changes that are induced by mutations to the protein sequence; (2) modeling of proteins and ligands as ensembles of low-energy structures to better approximate binding affinity; and (3) a globally optimal protein design search, guaranteeing that the computational predictions are optimal with respect to the input model. Here, we illustrate the importance of these three characteristics. We then describe OSPREY, a protein redesign suite that implements our protein design algorithms. OSPREY has been used prospectively, with experimental validation, in several biomedically relevant settings. We show in detail how OSPREY has been used to predict resistance mutations and explain why improved flexibility, ensembles, and provability are essential for this application. OSPREY is free and open source under a Lesser GPL license. The latest version is OSPREY 2.0. The program, user manual, and source code are available at www.cs.duke.edu/donaldlab/software.php. osprey@cs.duke.edu. Copyright © 2013 Elsevier Inc. All rights reserved.

Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers.

PubMed

Monge, Aurélien; Arrault, Alban; Marot, Christophe; Morin-Allory, Luc

2006-08-01

The data for 3.8 million compounds from structural databases of 32 providers were gathered and stored in a single chemical database. Duplicates are removed using the IUPAC International Chemical Identifier. After this, 2.6 million compounds remain. Each database and the final one were studied in term of uniqueness, diversity, frameworks, 'drug-like' and 'lead-like' properties. This study also shows that there are more than 87 000 frameworks in the database. It contains 2.1 million 'drug-like' molecules among which, more than one million are 'lead-like'. This study has been carried out using 'ScreeningAssistant', a software dedicated to chemical databases management and screening sets generation. Compounds are stored in a MySQL database and all the operations on this database are carried out by Java code. The druglikeness and leadlikeness are estimated with 'in-house' scores using functions to estimate convenience to properties; unicity using the InChI code and diversity using molecular frameworks and fingerprints. The software has been conceived in order to facilitate the update of the database. 'ScreeningAssistant' is freely available under the GPL license.

[Effect of Psidium guajava leaf extract on alpha-glucosidase activity in small intestine of diabetic mouse].

PubMed

Wang, Bo; Liu, Heng-Chuan; Hong, Jun-Rong; Li, Hong-Gu; Huang, Cheng-Yu

2007-03-01

To investigate the inhibition effect of Psidium guajava linn (PGL), a leaf water-soluble extract, on the activities of alpha-glucosidases. The PGL water-soluble extract (PGL WE) was obtained by the procedure of distilled water immersion, filtration, extracted fluid concentration and dry of Psidium guajava leaf. The diabetes of Kunming mice was induced by intraperitoneal injection of Streptozotocin (STZ). The small intestinal mucosa of diabetic mice was scraped to make the homogenate for the preparation of alpha-glucosidases. In vitro, the homogenates were incubated with sucrose and maltose. The formed glucose represented the activities of alpha-glucosidases. The Lineweaver-Burk plot was applied to determine the type of alpha-glucosidase activity inhibited. The water-soluble extract from PGL significantly inhibited, in the dose-dependent manner, the activities of alpha-glucosidase from small intestinal mucosa of diabetic mice. The PGL extract inhibition concentration (IC50) to sucrase or maltase was 1.0 g/L or 3.0 g/L respectively. The mixed inhibition type was showed to be the competitive and non-competitive inhibition. The GPL water-soluble extract possesses the potential effect of inhibition on the alpha-glucosidase activity from the small intestinal mucosa of diabetic mouse.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gearhart, Jared Lee; Adair, Kristin Lynn; Durfee, Justin David.

When developing linear programming models, issues such as budget limitations, customer requirements, or licensing may preclude the use of commercial linear programming solvers. In such cases, one option is to use an open-source linear programming solver. A survey of linear programming tools was conducted to identify potential open-source solvers. From this survey, four open-source solvers were tested using a collection of linear programming test problems and the results were compared to IBM ILOG CPLEX Optimizer (CPLEX) [1], an industry standard. The solvers considered were: COIN-OR Linear Programming (CLP) [2], [3], GNU Linear Programming Kit (GLPK) [4], lp_solve [5] and Modularmore » In-core Nonlinear Optimization System (MINOS) [6]. As no open-source solver outperforms CPLEX, this study demonstrates the power of commercial linear programming software. CLP was found to be the top performing open-source solver considered in terms of capability and speed. GLPK also performed well but cannot match the speed of CLP or CPLEX. lp_solve and MINOS were considerably slower and encountered issues when solving several test problems.« less

INFFTM: Fast evaluation of 3d Fourier series in MATLAB with an application to quantum vortex reconnections

NASA Astrophysics Data System (ADS)

Caliari, Marco; Zuccher, Simone

2017-04-01

Although Fourier series approximation is ubiquitous in computational physics owing to the Fast Fourier Transform (FFT) algorithm, efficient techniques for the fast evaluation of a three-dimensional truncated Fourier series at a set of arbitrary points are quite rare, especially in MATLAB language. Here we employ the Nonequispaced Fast Fourier Transform (NFFT, by J. Keiner, S. Kunis, and D. Potts), a C library designed for this purpose, and provide a Matlab® and GNU Octave interface that makes NFFT easily available to the Numerical Analysis community. We test the effectiveness of our package in the framework of quantum vortex reconnections, where pseudospectral Fourier methods are commonly used and local high resolution is required in the post-processing stage. We show that the efficient evaluation of a truncated Fourier series at arbitrary points provides excellent results at a computational cost much smaller than carrying out a numerical simulation of the problem on a sufficiently fine regular grid that can reproduce comparable details of the reconnecting vortices.

PyDREAM: high-dimensional parameter inference for biological models in python.

PubMed

Shockley, Erin M; Vrugt, Jasper A; Lopez, Carlos F; Valencia, Alfonso

2018-02-15

Biological models contain many parameters whose values are difficult to measure directly via experimentation and therefore require calibration against experimental data. Markov chain Monte Carlo (MCMC) methods are suitable to estimate multivariate posterior model parameter distributions, but these methods may exhibit slow or premature convergence in high-dimensional search spaces. Here, we present PyDREAM, a Python implementation of the (Multiple-Try) Differential Evolution Adaptive Metropolis [DREAM(ZS)] algorithm developed by Vrugt and ter Braak (2008) and Laloy and Vrugt (2012). PyDREAM achieves excellent performance for complex, parameter-rich models and takes full advantage of distributed computing resources, facilitating parameter inference and uncertainty estimation of CPU-intensive biological models. PyDREAM is freely available under the GNU GPLv3 license from the Lopez lab GitHub repository at http://github.com/LoLab-VU/PyDREAM. c.lopez@vanderbilt.edu. Supplementary data are available at Bioinformatics online. © The Author(s) 2017. Published by Oxford University Press.

Libstatmech and applications to astrophysics

NASA Astrophysics Data System (ADS)

Yu, Tianhong

In this work an introduction to Libstatmech is presented and applications especially to astrophysics are discussed. Libstatmech is a C toolkit for computing the statistical mechanics of fermions and bosons, written on top of libxml and gsl (GNU Scientific Library). Calculations of Thomas-Fermi Screening model and Bose-Einstein Condensate based on libstatmech demonstrate the expected results. For astrophysics application, a simple Type Ia Supernovae model is established to run the network calculation with weak reactions, in which libstatmech contributes to compute the electron chemical potential and allows the weak reverse rates to be calculated from detailed balance. Starting with pure 12C and T9=1.8, we find that at high initial density (rho~ 9x 109 g/cm3) there are relatively large abundances of neutron-rich iron-group isotopes (e.g. 66Ni, 50Ti, 48Ca) produced during the explosion, and Y e can drop to ~0.4, which indicates that the rare, high density Type Ia supernovae may help to explain the 48Ca and 50Ti effect in FUN CAIs.

Experimental research control software system

NASA Astrophysics Data System (ADS)

Cohn, I. A.; Kovalenko, A. G.; Vystavkin, A. N.

2014-05-01

A software system, intended for automation of a small scale research, has been developed. The software allows one to control equipment, acquire and process data by means of simple scripts. The main purpose of that development is to increase experiment automation easiness, thus significantly reducing experimental setup automation efforts. In particular, minimal programming skills are required and supervisors have no reviewing troubles. Interactions between scripts and equipment are managed automatically, thus allowing to run multiple scripts simultaneously. Unlike well-known data acquisition commercial software systems, the control is performed by an imperative scripting language. This approach eases complex control and data acquisition algorithms implementation. A modular interface library performs interaction with external interfaces. While most widely used interfaces are already implemented, a simple framework is developed for fast implementations of new software and hardware interfaces. While the software is in continuous development with new features being implemented, it is already used in our laboratory for automation of a helium-3 cryostat control and data acquisition. The software is open source and distributed under Gnu Public License.

LOOS: an extensible platform for the structural analysis of simulations.

PubMed

Romo, Tod D; Grossfield, Alan

2009-01-01

We have developed LOOS (Lightweight Object-Oriented Structure-analysis library) as an object-oriented library designed to facilitate the rapid development of tools for the structural analysis of simulations. LOOS supports the native file formats of most common simulation packages including AMBER, CHARMM, CNS, Gromacs, NAMD, Tinker, and X-PLOR. Encapsulation and polymorphism are used to simultaneously provide a stable interface to the programmer and make LOOS easily extensible. A rich atom selection language based on the C expression syntax is included as part of the library. LOOS enables students and casual programmer-scientists to rapidly write their own analytical tools in a compact and expressive manner resembling scripting. LOOS is written in C++ and makes extensive use of the Standard Template Library and Boost, and is freely available under the GNU General Public License (version 3) LOOS has been tested on Linux and MacOS X, but is written to be portable and should work on most Unix-based platforms.

MarDRe: efficient MapReduce-based removal of duplicate DNA reads in the cloud.

PubMed

Expósito, Roberto R; Veiga, Jorge; González-Domínguez, Jorge; Touriño, Juan

2017-09-01

This article presents MarDRe, a de novo cloud-ready duplicate and near-duplicate removal tool that can process single- and paired-end reads from FASTQ/FASTA datasets. MarDRe takes advantage of the widely adopted MapReduce programming model to fully exploit Big Data technologies on cloud-based infrastructures. Written in Java to maximize cross-platform compatibility, MarDRe is built upon the open-source Apache Hadoop project, the most popular distributed computing framework for scalable Big Data processing. On a 16-node cluster deployed on the Amazon EC2 cloud platform, MarDRe is up to 8.52 times faster than a representative state-of-the-art tool. Source code in Java and Hadoop as well as a user's guide are freely available under the GNU GPLv3 license at http://mardre.des.udc.es . rreye@udc.es. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

heatmaply: an R package for creating interactive cluster heatmaps for online publishing.

PubMed

Galili, Tal; O'Callaghan, Alan; Sidi, Jonathan; Sievert, Carson

2018-05-01

heatmaply is an R package for easily creating interactive cluster heatmaps that can be shared online as a stand-alone HTML file. Interactivity includes a tooltip display of values when hovering over cells, as well as the ability to zoom in to specific sections of the figure from the data matrix, the side dendrograms, or annotated labels. Thanks to the synergistic relationship between heatmaply and other R packages, the user is empowered by a refined control over the statistical and visual aspects of the heatmap layout. The heatmaply package is available under the GPL-2 Open Source license. It comes with a detailed vignette, and is freely available from: http://cran.r-project.org/package=heatmaply. tal.galili@math.tau.ac.il. Supplementary data are available at Bioinformatics online.

D-GENIES: dot plot large genomes in an interactive, efficient and simple way.

PubMed

Cabanettes, Floréal; Klopp, Christophe

2018-01-01

Dot plots are widely used to quickly compare sequence sets. They provide a synthetic similarity overview, highlighting repetitions, breaks and inversions. Different tools have been developed to easily generated genomic alignment dot plots, but they are often limited in the input sequence size. D-GENIES is a standalone and web application performing large genome alignments using minimap2 software package and generating interactive dot plots. It enables users to sort query sequences along the reference, zoom in the plot and download several image, alignment or sequence files. D-GENIES is an easy-to-install, open-source software package (GPL) developed in Python and JavaScript. The source code is available at https://github.com/genotoul-bioinfo/dgenies and it can be tested at http://dgenies.toulouse.inra.fr/.

Data management software concept for WEST plasma measurement system

NASA Astrophysics Data System (ADS)

Zienkiewicz, P.; Kasprowicz, G.; Byszuk, A.; Wojeński, A.; Kolasinski, P.; Cieszewski, R.; Czarski, T.; Chernyshova, M.; Pozniak, K.; Zabolotny, W.; Juszczyk, B.; Mazon, D.; Malard, P.

2014-11-01

This paper describes the concept of data management software for the multichannel readout system for the GEM detector used in WEST Plasma experiment. The proposed system consists of three separate communication channels: fast data channel, diagnostics channel, slow data channel. Fast data channel is provided by the FPGA with integrated ARM cores providing direct readout data from Analog Front Ends through 10GbE with short, guaranteed intervals. Slow data channel is provided by multiple, fast CPUs after data processing with detailed readout data with use of GNU/Linux OS and appropriate software. Diagnostic channel provides detailed feedback for control purposes.

NEBULAR: Spectrum synthesis for mixed hydrogen-helium gas in ionization equilibrium

NASA Astrophysics Data System (ADS)

Schirmer, Mischa

2016-08-01

NEBULAR synthesizes the spectrum of a mixed hydrogen helium gas in collisional ionization equilibrium. It is not a spectral fitting code, but it can be used to resample a model spectrum onto the wavelength grid of a real observation. It supports a wide range of temperatures and densities. NEBULAR includes free-free, free-bound, two-photon and line emission from HI, HeI and HeII. The code will either return the composite model spectrum, or, if desired, the unrescaled atomic emission coefficients. It is written in C++ and depends on the GNU Scientific Library (GSL).

Software architecture of the Magdalena Ridge Observatory Interferometer

NASA Astrophysics Data System (ADS)

Farris, Allen; Klinglesmith, Dan; Seamons, John; Torres, Nicolas; Buscher, David; Young, John

2010-07-01

Merging software from 36 independent work packages into a coherent, unified software system with a lifespan of twenty years is the challenge faced by the Magdalena Ridge Observatory Interferometer (MROI). We solve this problem by using standardized interface software automatically generated from simple highlevel descriptions of these systems, relying only on Linux, GNU, and POSIX without complex software such as CORBA. This approach, based on gigabit Ethernet with a TCP/IP protocol, provides the flexibility to integrate and manage diverse, independent systems using a centralized supervisory system that provides a database manager, data collectors, fault handling, and an operator interface.

orthAgogue: an agile tool for the rapid prediction of orthology relations.

PubMed

Ekseth, Ole Kristian; Kuiper, Martin; Mironov, Vladimir

2014-03-01

The comparison of genes and gene products across species depends on high-quality tools to determine the relationships between gene or protein sequences from various species. Although some excellent applications are available and widely used, their performance leaves room for improvement. We developed orthAgogue: a multithreaded C application for high-speed estimation of homology relations in massive datasets, operated via a flexible and easy command-line interface. The orthAgogue software is distributed under the GNU license. The source code and binaries compiled for Linux are available at https://code.google.com/p/orthagogue/.

RevEcoR: an R package for the reverse ecology analysis of microbiomes.

PubMed

Cao, Yang; Wang, Yuanyuan; Zheng, Xiaofei; Li, Fei; Bo, Xiaochen

2016-07-29

All species live in complex ecosystems. The structure and complexity of a microbial community reflects not only diversity and function, but also the environment in which it occurs. However, traditional ecological methods can only be applied on a small scale and for relatively well-understood biological systems. Recently, a graph-theory-based algorithm called the reverse ecology approach has been developed that can analyze the metabolic networks of all the species in a microbial community, and predict the metabolic interface between species and their environment. Here, we present RevEcoR, an R package and a Shiny Web application that implements the reverse ecology algorithm for determining microbe-microbe interactions in microbial communities. This software allows users to obtain large-scale ecological insights into species' ecology directly from high-throughput metagenomic data. The software has great potential for facilitating the study of microbiomes. RevEcoR is open source software for the study of microbial community ecology. The RevEcoR R package is freely available under the GNU General Public License v. 2.0 at http://cran.r-project.org/web/packages/RevEcoR/ with the vignette and typical usage examples, and the interactive Shiny web application is available at http://yiluheihei.shinyapps.io/shiny-RevEcoR , or can be installed locally with the source code accessed from https://github.com/yiluheihei/shiny-RevEcoR .

Numerical Simulation of Pollutants' Transport and Fate in AN Unsteady Flow in Lower Bear River, Box Elder County, Utah

NASA Astrophysics Data System (ADS)

Salha, A. A.; Stevens, D. K.

2013-12-01

This study presents numerical application and statistical development of Stream Water Quality Modeling (SWQM) as a tool to investigate, manage, and research the transport and fate of water pollutants in Lower Bear River, Box elder County, Utah. The concerned segment under study is the Bear River starting from Cutler Dam to its confluence with the Malad River (Subbasin HUC 16010204). Water quality problems arise primarily from high phosphorus and total suspended sediment concentrations that were caused by five permitted point source discharges and complex network of canals and ducts of varying sizes and carrying capacities that transport water (for farming and agriculture uses) from Bear River and then back to it. Utah Department of Environmental Quality (DEQ) has designated the entire reach of the Bear River between Cutler Reservoir and Great Salt Lake as impaired. Stream water quality modeling (SWQM) requires specification of an appropriate model structure and process formulation according to nature of study area and purpose of investigation. The current model is i) one dimensional (1D), ii) numerical, iii) unsteady, iv) mechanistic, v) dynamic, and vi) spatial (distributed). The basic principle during the study is using mass balance equations and numerical methods (Fickian advection-dispersion approach) for solving the related partial differential equations. Model error decreases and sensitivity increases as a model becomes more complex, as such: i) uncertainty (in parameters, data input and model structure), and ii) model complexity, will be under investigation. Watershed data (water quality parameters together with stream flow, seasonal variations, surrounding landscape, stream temperature, and points/nonpoint sources) were obtained majorly using the HydroDesktop which is a free and open source GIS enabled desktop application to find, download, visualize, and analyze time series of water and climate data registered with the CUAHSI Hydrologic Information System. Processing, assessment of validity, and distribution of time-series data was explored using the GNU R language (statistical computing and graphics environment). Physical, chemical, and biological processes equations were written in FORTRAN codes (High Performance Fortran) in order to compute and solve their hyperbolic and parabolic complexities. Post analysis of results conducted using GNU R language. High performance computing (HPC) will be introduced to expedite solving complex computational processes using parallel programming. It is expected that the model will assess nonpoint sources and specific point sources data to understand pollutants' causes, transfer, dispersion, and concentration in different locations of Bear River. Investigation the impact of reduction/removal in non-point nutrient loading to Bear River water quality management could be addressed. Keywords: computer modeling; numerical solutions; sensitivity analysis; uncertainty analysis; ecosystem processes; high Performance computing; water quality.

QuTiP 2: A Python framework for the dynamics of open quantum systems

NASA Astrophysics Data System (ADS)

Johansson, J. R.; Nation, P. D.; Nori, Franco

2013-04-01

We present version 2 of QuTiP, the Quantum Toolbox in Python. Compared to the preceding version [J.R. Johansson, P.D. Nation, F. Nori, Comput. Phys. Commun. 183 (2012) 1760.], we have introduced numerous new features, enhanced performance, and made changes in the Application Programming Interface (API) for improved functionality and consistency within the package, as well as increased compatibility with existing conventions used in other scientific software packages for Python. The most significant new features include efficient solvers for arbitrary time-dependent Hamiltonians and collapse operators, support for the Floquet formalism, and new solvers for Bloch-Redfield and Floquet-Markov master equations. Here we introduce these new features, demonstrate their use, and give a summary of the important backward-incompatible API changes introduced in this version. Catalog identifier: AEMB_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMB_v2_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 33625 No. of bytes in distributed program, including test data, etc.: 410064 Distribution format: tar.gz Programming language: Python. Computer: i386, x86-64. Operating system: Linux, Mac OSX. RAM: 2+ Gigabytes Classification: 7. External routines: NumPy, SciPy, Matplotlib, Cython Catalog identifier of previous version: AEMB_v1_0 Journal reference of previous version: Comput. Phys. Comm. 183 (2012) 1760 Does the new version supercede the previous version?: Yes Nature of problem: Dynamics of open quantum systems Solution method: Numerical solutions to Lindblad, Floquet-Markov, and Bloch-Redfield master equations, as well as the Monte Carlo wave function method. Reasons for new version: Compared to the preceding version we have introduced numerous new features, enhanced performance, and made changes in the Application Programming Interface (API) for improved functionality and consistency within the package, as well as increased compatibility with existing conventions used in other scientific software packages for Python. The most significant new features include efficient solvers for arbitrary time-dependent Hamiltonians and collapse operators, support for the Floquet formalism, and new solvers for Bloch-Redfield and Floquet-Markov master equations. Restrictions: Problems must meet the criteria for using the master equation in Lindblad, Floquet-Markov, or Bloch-Redfield form. Running time: A few seconds up to several tens of hours, depending on size of the underlying Hilbert space.

ELSEPA—Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules

NASA Astrophysics Data System (ADS)

Salvat, Francesc; Jablonski, Aleksander; Powell, Cedric J.

2005-01-01

The FORTRAN 77 code system ELSEPA for the calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules is presented. These codes perform relativistic (Dirac) partial-wave calculations for scattering by a local central interaction potential V(r). For atoms and ions, the static-field approximation is adopted, with the potential set equal to the electrostatic interaction energy between the projectile and the target, plus an approximate local exchange interaction when the projectile is an electron. For projectiles with kinetic energies up to 10 keV, the potential may optionally include a semiempirical correlation-polarization potential to describe the effect of the target charge polarizability. Also, for projectiles with energies less than 1 MeV, an imaginary absorptive potential can be introduced to account for the depletion of the projectile wave function caused by open inelastic channels. Molecular cross sections are calculated by means of a single-scattering independent-atom approximation in which the electron density of a bound atom is approximated by that of the free neutral atom. Elastic scattering by individual atoms in solids is described by means of a muffin-tin model potential. Partial-wave calculations are feasible on modest personal computers for energies up to about 5 MeV. The ELSEPA code also implements approximate factorization methods that allow the fast calculation of elastic cross sections for much higher energies. The interaction model adopted in the calculations is defined by the user by combining the different options offered by the code. The nuclear charge distribution can be selected among four analytical models (point nucleus, uniformly charged sphere, Fermi's distribution and Helm's uniform-uniform distribution). The atomic electron density is handled in numerical form. The distribution package includes data files with electronic densities of neutral atoms of the elements hydrogen to lawrencium ( Z=1-103) obtained from multiconfiguration Dirac-Fock self-consistent calculations. For comparison purposes, three simple analytical approximations to the electron density of neutral atoms (corresponding to the Thomas-Fermi, the Thomas-Fermi-Dirac and the Dirac-Hartree-Fock-Slater models) are also included. For calculations of elastic scattering by ions, the electron density should be provided by the user. The exchange potential for electron scattering can be selected among three different analytical approximations (Thomas-Fermi, Furness-McCarthy, Riley-Truhlar). The offered options for the correlation-polarization potential are based on the empirical Buckingham potential. The imaginary absorption potential is calculated from the local-density approximation proposed by Salvat [Phys. Rev. A 68 (2003) 012708]. Program summaryTitle of program:ELSEPA Catalogue identifier: ADUS Program summary URL:http://cpc.cs.qub.ac.uk/cpc/summaries/ADUS Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland License provisions: none Computer for which the program is designed and others in which it is operable: Any computer with a FORTRAN 77 compiler Operating systems under which the program has been tested: Windows XP, Windows 2000, Debian GNU/Linux 3.0r0 (sarge) Compilers:Compaq Visual Fortran v6.5 (Windows); GNU FORTRAN, g77 (Windows and Linux) Programming language used: FORTRAN 77 No. of bits in a word: 32 Memory required to execute with typical data: 0.6 Mb No. of lines in distributed program, including test data, etc.:135 489 No. of bytes in distributed program, including test data, etc.: 1 280 006 Distribution format: tar.gz Keywords: Dirac partial-wave analysis, electron elastic scattering, positron elastic scattering, differential cross sections, momentum transfer cross sections, transport cross sections, scattering amplitudes, spin polarization, scattering by complex potentials, high-energy atomic screening functions Nature of the physical problem: The code calculates differential cross sections, total cross sections and transport cross sections for single elastic scattering of electrons and positrons by neutral atoms, positive ions and randomly oriented molecules. For projectiles with kinetic energies less than about 5 MeV, the programs can also compute scattering amplitudes and spin polarization functions. Method of solution: The effective interaction between the projectile and a target atom is represented by a local central potential that can optionally include an imaginary (absorptive) part to account approximately for the coupling with inelastic channels. For projectiles with kinetic energy less that about 5 MeV, the code performs a conventional relativistic Dirac partial-wave analysis. For higher kinetic energies, where the convergence of the partial-wave series is too slow, approximate factorization methods are used. Restrictions on the complexity of the program: The calculations are based on the static-field approximation. The optional correlation-polarization and inelastic absorption corrections are obtained from approximate, semiempirical models. Calculations for molecules are based on a single-scattering independent-atom approximation. To ensure accuracy of the results for scattering by ions, the electron density of the ion must be supplied by the user. Typical running time: on a 2.8 GHz Pentium 4, the calculation of elastic scattering by atoms and ions takes between a few seconds and about two minutes, depending on the atomic number of the target, the adopted potential model and the kinetic energy of the projectile. Unusual features of the program: The program calculates elastic cross sections for electrons and positrons with kinetic energies in a wide range, from a few tens of eV up to about 1 GeV. Calculations can be performed for neutral atoms of all elements, from hydrogen to lawrencium ( Z=1-103), ions and simple molecules. Commercial products are identified to specify the calculational procedures. Such identification does not imply recommendation or endorsement by the National Institute of Standards and Technology, the University of Barcelona or the Polish Academy of Sciences, nor does it imply that the products are necessarily the best available for the purpose.

MultiElec: A MATLAB Based Application for MEA Data Analysis.

PubMed

Georgiadis, Vassilis; Stephanou, Anastasis; Townsend, Paul A; Jackson, Thomas R

2015-01-01

We present MultiElec, an open source MATLAB based application for data analysis of microelectrode array (MEA) recordings. MultiElec displays an extremely user-friendly graphic user interface (GUI) that allows the simultaneous display and analysis of voltage traces for 60 electrodes and includes functions for activation-time determination, the production of activation-time heat maps with activation time and isoline display. Furthermore, local conduction velocities are semi-automatically calculated along with their corresponding vector plots. MultiElec allows ad hoc signal suppression, enabling the user to easily and efficiently handle signal artefacts and for incomplete data sets to be analysed. Voltage traces and heat maps can be simply exported for figure production and presentation. In addition, our platform is able to produce 3D videos of signal progression over all 60 electrodes. Functions are controlled entirely by a single GUI with no need for command line input or any understanding of MATLAB code. MultiElec is open source under the terms of the GNU General Public License as published by the Free Software Foundation, version 3. Both the program and source code are available to download from http://www.cancer.manchester.ac.uk/MultiElec/.

A hybrid parallel architecture for electrostatic interactions in the simulation of dissipative particle dynamics

NASA Astrophysics Data System (ADS)

Yang, Sheng-Chun; Lu, Zhong-Yuan; Qian, Hu-Jun; Wang, Yong-Lei; Han, Jie-Ping

2017-11-01

In this work, we upgraded the electrostatic interaction method of CU-ENUF (Yang, et al., 2016) which first applied CUNFFT (nonequispaced Fourier transforms based on CUDA) to the reciprocal-space electrostatic computation and made the computation of electrostatic interaction done thoroughly in GPU. The upgraded edition of CU-ENUF runs concurrently in a hybrid parallel way that enables the computation parallelizing on multiple computer nodes firstly, then further on the installed GPU in each computer. By this parallel strategy, the size of simulation system will be never restricted to the throughput of a single CPU or GPU. The most critical technical problem is how to parallelize a CUNFFT in the parallel strategy, which is conquered effectively by deep-seated research of basic principles and some algorithm skills. Furthermore, the upgraded method is capable of computing electrostatic interactions for both the atomistic molecular dynamics (MD) and the dissipative particle dynamics (DPD). Finally, the benchmarks conducted for validation and performance indicate that the upgraded method is able to not only present a good precision when setting suitable parameters, but also give an efficient way to compute electrostatic interactions for huge simulation systems. Program Files doi:http://dx.doi.org/10.17632/zncf24fhpv.1 Licensing provisions: GNU General Public License 3 (GPL) Programming language: C, C++, and CUDA C Supplementary material: The program is designed for effective electrostatic interactions of large-scale simulation systems, which runs on particular computers equipped with NVIDIA GPUs. It has been tested on (a) single computer node with Intel(R) Core(TM) i7-3770@ 3.40 GHz (CPU) and GTX 980 Ti (GPU), and (b) MPI parallel computer nodes with the same configurations. Nature of problem: For molecular dynamics simulation, the electrostatic interaction is the most time-consuming computation because of its long-range feature and slow convergence in simulation space, which approximately take up most of the total simulation time. Although the parallel method CU-ENUF (Yang et al., 2016) based on GPU has achieved a qualitative leap compared with previous methods in electrostatic interactions computation, the computation capability is limited to the throughput capacity of a single GPU for super-scale simulation system. Therefore, we should look for an effective method to handle the calculation of electrostatic interactions efficiently for a simulation system with super-scale size. Solution method: We constructed a hybrid parallel architecture, in which CPU and GPU are combined to accelerate the electrostatic computation effectively. Firstly, the simulation system is divided into many subtasks via domain-decomposition method. Then MPI (Message Passing Interface) is used to implement the CPU-parallel computation with each computer node corresponding to a particular subtask, and furthermore each subtask in one computer node will be executed in GPU in parallel efficiently. In this hybrid parallel method, the most critical technical problem is how to parallelize a CUNFFT (nonequispaced fast Fourier transform based on CUDA) in the parallel strategy, which is conquered effectively by deep-seated research of basic principles and some algorithm skills. Restrictions: The HP-ENUF is mainly oriented to super-scale system simulations, in which the performance superiority is shown adequately. However, for a small simulation system containing less than 106 particles, the mode of multiple computer nodes has no apparent efficiency advantage or even lower efficiency due to the serious network delay among computer nodes, than the mode of single computer node. References: (1) S.-C. Yang, H.-J. Qian, Z.-Y. Lu, Appl. Comput. Harmon. Anal. 2016, http://dx.doi.org/10.1016/j.acha.2016.04.009. (2) S.-C. Yang, Y.-L. Wang, G.-S. Jiao, H.-J. Qian, Z.-Y. Lu, J. Comput. Chem. 37 (2016) 378. (3) S.-C. Yang, Y.-L. Zhu, H.-J. Qian, Z.-Y. Lu, Appl. Chem. Res. Chin. Univ., 2017, http://dx.doi.org/10.1007/s40242-016-6354-5. (4) Y.-L. Zhu, H. Liu, Z.-W. Li, H.-J. Qian, G. Milano, Z.-Y. Lu, J. Comput. Chem. 34 (2013) 2197.

GENXICC: A generator for hadronic production of the double heavy baryons ΞccΞcc, ΞbcΞbc and ΞbbΞbb

NASA Astrophysics Data System (ADS)

Chang, Chao-Hsi; Wang, Jian-Xiong; Wu, Xing-Gang

2007-09-01

We write down a generator program for the hadronic production of the double-heavy baryons Ξ, Ξ and Ξ according to relevant publications. We name it as GENXICC and we test it by comparing its numerical results with those in references. It is written in a PYTHIA-compatible format and it can be easily implemented into PYTHIA. GENXICC is also written in modularization manner, with make, a GNU C compiler, one may apply the generator to various situations or experimental environments very conveniently. Program summaryProgram title:GENXICC Catalogue identifier:ADZJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZJ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions:Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.:99 252 No. of bytes in distributed program, including test data, etc.:1 432 846 Distribution format:tar.gz Programming language:FORTRAN77/90 Computer:Any LINUX based on PC with FORTRAN77 or FORTRAN90 and GNU C compiler installed Operating systems:LINUX RAM:About 2.0 MB Classification:11.2 Nature of problem:Hadronic production of a double-heavy baryons: Ξ, Ξ and Ξ. Solution method:The production of the double-heavy baryons is realized by producing a binding double-heavy diquark either (QQ)[3]3¯,6 ( Q,Q=b,c) or (QQ)[1]3¯,6, which is in color anti-triplet 3¯ or color sextuplet 6 and in S-wave triplet or singlet configuration, respectively, and then by absorbing a proper light quark non-perturbatively. For the production of the various double-heavy baryons Ξ, Ξ and Ξ, the 'gluon-gluon fusion' mechanism, being the most important, is written precisely in the generator, but two additional mechanisms, i.e. the 'gluon-charm collision' and the 'charm-charm collision' ones, only for Ξ ( Ξcc+ or Ξcc++) are written. Furthermore, all the mechanisms are treated consistently within the general-mass flavor-number (GM-VFN) scheme. Specially, to deal with the amplitude and in order to save CPU time as much as possible, the 'improved helicity-approach' is applied for the most complicated gluon-gluon fusion mechanism. The code with a proper option can generate weighted and unweighted events accordingly as user's wish. Moreover, an interface to PYTHIA is provided to meet ones' needs to generate the 'complete events' of Ξ, i.e. to do the 'showers' of the partons appearing in the initial and final states of the subprocess, and the hadronization for final obtained 'showers', etc. Restrictions:In GENXICC, the approach to the hadronic production in terms of a 'complete αs4 calculation' via the production of a binding diquark state either (QQ)[3]3¯ or (QQ)[1]6 ( Q=c,b) for Ξ and Ξ production, and via that of a binding diquark state of (bc)[3]3¯ or (bc)[1]3¯ or (bc)[3]6 or (bc)[1]6 for Ξ is available, but the contributions from the other higher Fock states of the diquark states are not involved. Considering the needs of comparisons and applications in most cases, three mechanisms and their consistent summation for the hadronic production of Ξ are available. But for most purposes and applications to the baryons Ξ and Ξ, which contain b-quark(s) (much heavier than c-quark), only the 'gluon-gluon fusion' mechanism for the production is accurate enough, therefore, here only the 'gluon-gluon fusion' mechanism is available. Moreover, since the polarization of the double-heavy baryons is also strongly effected by hadronization of the double-heavy diquark produced via the mechanisms considered here, so in the present generator only the unpolarized production for the baryons are available. Running time:It depends on which option one chooses to match PYTHIA when generating the events and also on which mechanism is chosen for generating the events. Typically, for the most complicated case via gluon-gluon mechanism to generate the mixed events via the intermediate diquark in (cc)[3]3¯ and (cc)[1]6 states, then on a 1.8 GHz Intel P4-processor PC-machine, if taking IDWTUP=1 for PYTHIA option (the meaning will be explained later on), it takes about 20 hours to generate 1000 events, whereas, if IDWTUP=3 (the meaning will be explained later on), it takes only about 40 minutes to generate 10 6 events. In fact, there are two kinds of states for Ξ, i.e. one is that the inside b and c are symmetric in 'flavor space' and the other is that b and c are antisymmetric in 'flavor space' similar to the case for the baryons Λ and Σ. Let us call them as Ξ for symmetric one and Ξ for antisymmetric one when we need to distinguish them. Due to the electromagnetic interaction between the quarks, for instance, the two kinds of states may have different masses (degeneracy broken).

The geospatial data quality REST API for primary biodiversity data

PubMed Central

Otegui, Javier; Guralnick, Robert P.

2016-01-01

Summary: We present a REST web service to assess the geospatial quality of primary biodiversity data. It enables access to basic and advanced functions to detect completeness and consistency issues as well as general errors in the provided record or set of records. The API uses JSON for data interchange and efficient parallelization techniques for fast assessments of large datasets. Availability and implementation: The Geospatial Data Quality API is part of the VertNet set of APIs. It can be accessed at http://api-geospatial.vertnet-portal.appspot.com/geospatial and is already implemented in the VertNet data portal for quality reporting. Source code is freely available under GPL license from http://www.github.com/vertnet/api-geospatial. Contact: javier.otegui@gmail.com or rguralnick@flmnh.ufl.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:26833340

tcpl: the ToxCast pipeline for high-throughput screening data.

PubMed

Filer, Dayne L; Kothiya, Parth; Setzer, R Woodrow; Judson, Richard S; Martin, Matthew T

2017-02-15

Large high-throughput screening (HTS) efforts are widely used in drug development and chemical toxicity screening. Wide use and integration of these data can benefit from an efficient, transparent and reproducible data pipeline. Summary: The tcpl R package and its associated MySQL database provide a generalized platform for efficiently storing, normalizing and dose-response modeling of large high-throughput and high-content chemical screening data. The novel dose-response modeling algorithm has been tested against millions of diverse dose-response series, and robustly fits data with outliers and cytotoxicity-related signal loss. tcpl is freely available on the Comprehensive R Archive Network under the GPL-2 license. martin.matt@epa.gov. Published by Oxford University Press 2016. This work is written by US Government employees and is in the public domain in the US.

The geospatial data quality REST API for primary biodiversity data.

PubMed

Otegui, Javier; Guralnick, Robert P

2016-06-01

We present a REST web service to assess the geospatial quality of primary biodiversity data. It enables access to basic and advanced functions to detect completeness and consistency issues as well as general errors in the provided record or set of records. The API uses JSON for data interchange and efficient parallelization techniques for fast assessments of large datasets. The Geospatial Data Quality API is part of the VertNet set of APIs. It can be accessed at http://api-geospatial.vertnet-portal.appspot.com/geospatial and is already implemented in the VertNet data portal for quality reporting. Source code is freely available under GPL license from http://www.github.com/vertnet/api-geospatial javier.otegui@gmail.com or rguralnick@flmnh.ufl.edu Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press.

ScrumPy: metabolic modelling with Python.

PubMed

Poolman, M G

2006-09-01

ScrumPy is a software package used for the definition and analysis of metabolic models. It is written using the Python programming language that is also used as a user interface. ScrumPy has features for both kinetic and structural modelling, but the emphasis is on structural modelling and those features of most relevance to analysis of large (genome-scale) models. The aim is at describing ScrumPy's functionality to readers with some knowledge of metabolic modelling, but implementation, programming and other computational details are omitted. ScrumPy is released under the Gnu Public Licence, and available for download from http://mudshark.brookes.ac.uk/ ScrumPy.

[Is there life beyond SPSS? Discover R].

PubMed

Elosua Oliden, Paula

2009-11-01

R is a GNU statistical and programming environment with very high graphical capabilities. It is very powerful for research purposes, but it is also an exceptional tool for teaching. R is composed of more than 1400 packages that allow using it for simple statistics and applying the most complex and most recent formal models. Using graphical interfaces like the Rcommander package, permits working in user-friendly environments which are similar to the graphical environment used by SPSS. This last characteristic allows non-statisticians to overcome the obstacle of accessibility, and it makes R the best tool for teaching. Is there anything better? Open, free, affordable, accessible and always on the cutting edge.

Axe: rapid, competitive sequence read demultiplexing using a trie.

PubMed

Murray, Kevin D; Borevitz, Justin O

2018-06-01

We describe a rapid algorithm for demultiplexing DNA sequence reads with in-read indices. Axe selects the optimal index present in a sequence read, even in the presence of sequencing errors. The algorithm is able to handle combinatorial indexing, indices of differing length, and several mismatches per index sequence. Axe is implemented in C, and is used as a command-line program on Unix-like systems. Axe is available online at https://github.com/kdmurray91/axe, and is available in Debian/Ubuntu distributions of GNU/Linux as the package axe-demultiplexer. Kevin Murray axe@kdmurray.id.au. Supplementary data are available at Bioinformatics online.

Open Source Live Distributions for Computer Forensics

NASA Astrophysics Data System (ADS)

Giustini, Giancarlo; Andreolini, Mauro; Colajanni, Michele

Current distributions of open source forensic software provide digital investigators with a large set of heterogeneous tools. Their use is not always focused on the target and requires high technical expertise. We present a new GNU/Linux live distribution, named CAINE (Computer Aided INvestigative Environment) that contains a collection of tools wrapped up into a user friendly environment. The CAINE forensic framework introduces novel important features, aimed at filling the interoperability gap across different forensic tools. Moreover, it provides a homogeneous graphical interface that drives digital investigators during the acquisition and analysis of electronic evidence, and it offers a semi-automatic mechanism for the creation of the final report.

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Ceriotti, Michele; More, Joshua; Manolopoulos, David E.

2014-03-01

Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of these developments requires a considerable programming effort, which has hindered their adoption. Here we describe i-PI, an interface written in Python that has been designed to minimise the effort required to bring state-of-the-art path integral techniques to an electronic structure program. While it is best suited to first principles calculations and path integral molecular dynamics, i-PI can also be used to perform classical molecular dynamics simulations, and can just as easily be interfaced with an empirical forcefield code. To give just one example of the many potential applications of the interface, we use it in conjunction with the CP2K electronic structure package to showcase the importance of nuclear quantum effects in high-pressure water. Catalogue identifier: AERN_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AERN_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 138626 No. of bytes in distributed program, including test data, etc.: 3128618 Distribution format: tar.gz Programming language: Python. Computer: Multiple architectures. Operating system: Linux, Mac OSX, Windows. RAM: Less than 256 Mb Classification: 7.7. External routines: NumPy Nature of problem: Bringing the latest developments in the modelling of nuclear quantum effects with path integral molecular dynamics to ab initio electronic structure programs with minimal implementational effort. Solution method: State-of-the-art path integral molecular dynamics techniques are implemented in a Python interface. Any electronic structure code can be patched to receive the atomic coordinates from the Python interface, and to return the forces and energy that are used to integrate the equations of motion. Restrictions: This code only deals with distinguishable particles. It does not include fermonic or bosonic exchanges between equivalent nuclei, which can become important at very low temperatures. Running time: Depends dramatically on the nature of the simulation being performed. A few minutes for short tests with empirical force fields, up to several weeks for production calculations with ab initio forces. The examples provided with the code run in less than an hour.

QCDNUM: Fast QCD evolution and convolution

NASA Astrophysics Data System (ADS)

Botje, M.

2011-02-01

The QCDNUM program numerically solves the evolution equations for parton densities and fragmentation functions in perturbative QCD. Un-polarised parton densities can be evolved up to next-to-next-to-leading order in powers of the strong coupling constant, while polarised densities or fragmentation functions can be evolved up to next-to-leading order. Other types of evolution can be accessed by feeding alternative sets of evolution kernels into the program. A versatile convolution engine provides tools to compute parton luminosities, cross-sections in hadron-hadron scattering, and deep inelastic structure functions in the zero-mass scheme or in generalised mass schemes. Input to these calculations are either the QCDNUM evolved densities, or those read in from an external parton density repository. Included in the software distribution are packages to calculate zero-mass structure functions in un-polarised deep inelastic scattering, and heavy flavour contributions to these structure functions in the fixed flavour number scheme. Program summaryProgram title: QCDNUM version: 17.00 Catalogue identifier: AEHV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHV_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU Public Licence No. of lines in distributed program, including test data, etc.: 45 736 No. of bytes in distributed program, including test data, etc.: 911 569 Distribution format: tar.gz Programming language: Fortran-77 Computer: All Operating system: All RAM: Typically 3 Mbytes Classification: 11.5 Nature of problem: Evolution of the strong coupling constant and parton densities, up to next-to-next-to-leading order in perturbative QCD. Computation of observable quantities by Mellin convolution of the evolved densities with partonic cross-sections. Solution method: Parametrisation of the parton densities as linear or quadratic splines on a discrete grid, and evolution of the spline coefficients by solving (coupled) triangular matrix equations with a forward substitution algorithm. Fast computation of convolution integrals as weighted sums of spline coefficients, with weights derived from user-given convolution kernels. Restrictions: Accuracy and speed are determined by the density of the evolution grid. Running time: Less than 10 ms on a 2 GHz Intel Core 2 Duo processor to evolve the gluon density and 12 quark densities at next-to-next-to-leading order over a large kinematic range.

Parallel hyperbolic PDE simulation on clusters: Cell versus GPU

NASA Astrophysics Data System (ADS)

Rostrup, Scott; De Sterck, Hans

2010-12-01

Increasingly, high-performance computing is looking towards data-parallel computational devices to enhance computational performance. Two technologies that have received significant attention are IBM's Cell Processor and NVIDIA's CUDA programming model for graphics processing unit (GPU) computing. In this paper we investigate the acceleration of parallel hyperbolic partial differential equation simulation on structured grids with explicit time integration on clusters with Cell and GPU backends. The message passing interface (MPI) is used for communication between nodes at the coarsest level of parallelism. Optimizations of the simulation code at the several finer levels of parallelism that the data-parallel devices provide are described in terms of data layout, data flow and data-parallel instructions. Optimized Cell and GPU performance are compared with reference code performance on a single x86 central processing unit (CPU) core in single and double precision. We further compare the CPU, Cell and GPU platforms on a chip-to-chip basis, and compare performance on single cluster nodes with two CPUs, two Cell processors or two GPUs in a shared memory configuration (without MPI). We finally compare performance on clusters with 32 CPUs, 32 Cell processors, and 32 GPUs using MPI. Our GPU cluster results use NVIDIA Tesla GPUs with GT200 architecture, but some preliminary results on recently introduced NVIDIA GPUs with the next-generation Fermi architecture are also included. This paper provides computational scientists and engineers who are considering porting their codes to accelerator environments with insight into how structured grid based explicit algorithms can be optimized for clusters with Cell and GPU accelerators. It also provides insight into the speed-up that may be gained on current and future accelerator architectures for this class of applications. Program summaryProgram title: SWsolver Catalogue identifier: AEGY_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGY_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL v3 No. of lines in distributed program, including test data, etc.: 59 168 No. of bytes in distributed program, including test data, etc.: 453 409 Distribution format: tar.gz Programming language: C, CUDA Computer: Parallel Computing Clusters. Individual compute nodes may consist of x86 CPU, Cell processor, or x86 CPU with attached NVIDIA GPU accelerator. Operating system: Linux Has the code been vectorised or parallelized?: Yes. Tested on 1-128 x86 CPU cores, 1-32 Cell Processors, and 1-32 NVIDIA GPUs. RAM: Tested on Problems requiring up to 4 GB per compute node. Classification: 12 External routines: MPI, CUDA, IBM Cell SDK Nature of problem: MPI-parallel simulation of Shallow Water equations using high-resolution 2D hyperbolic equation solver on regular Cartesian grids for x86 CPU, Cell Processor, and NVIDIA GPU using CUDA. Solution method: SWsolver provides 3 implementations of a high-resolution 2D Shallow Water equation solver on regular Cartesian grids, for CPU, Cell Processor, and NVIDIA GPU. Each implementation uses MPI to divide work across a parallel computing cluster. Additional comments: Sub-program numdiff is used for the test run.

MCdevelop - a universal framework for Stochastic Simulations

NASA Astrophysics Data System (ADS)

Slawinska, M.; Jadach, S.

2011-03-01

We present MCdevelop, a universal computer framework for developing and exploiting the wide class of Stochastic Simulations (SS) software. This powerful universal SS software development tool has been derived from a series of scientific projects for precision calculations in high energy physics (HEP), which feature a wide range of functionality in the SS software needed for advanced precision Quantum Field Theory calculations for the past LEP experiments and for the ongoing LHC experiments at CERN, Geneva. MCdevelop is a "spin-off" product of HEP to be exploited in other areas, while it will still serve to develop new SS software for HEP experiments. Typically SS involve independent generation of large sets of random "events", often requiring considerable CPU power. Since SS jobs usually do not share memory it makes them easy to parallelize. The efficient development, testing and running in parallel SS software requires a convenient framework to develop software source code, deploy and monitor batch jobs, merge and analyse results from multiple parallel jobs, even before the production runs are terminated. Throughout the years of development of stochastic simulations for HEP, a sophisticated framework featuring all the above mentioned functionality has been implemented. MCdevelop represents its latest version, written mostly in C++ (GNU compiler gcc). It uses Autotools to build binaries (optionally managed within the KDevelop 3.5.3 Integrated Development Environment (IDE)). It uses the open-source ROOT package for histogramming, graphics and the mechanism of persistency for the C++ objects. MCdevelop helps to run multiple parallel jobs on any computer cluster with NQS-type batch system. Program summaryProgram title:MCdevelop Catalogue identifier: AEHW_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHW_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 48 136 No. of bytes in distributed program, including test data, etc.: 355 698 Distribution format: tar.gz Programming language: ANSI C++ Computer: Any computer system or cluster with C++ compiler and UNIX-like operating system. Operating system: Most UNIX systems, Linux. The application programs were thoroughly tested under Ubuntu 7.04, 8.04 and CERN Scientific Linux 5. Has the code been vectorised or parallelised?: Tools (scripts) for optional parallelisation on a PC farm are included. RAM: 500 bytes Classification: 11.3 External routines: ROOT package version 5.0 or higher ( http://root.cern.ch/drupal/). Nature of problem: Developing any type of stochastic simulation program for high energy physics and other areas. Solution method: Object Oriented programming in C++ with added persistency mechanism, batch scripts for running on PC farms and Autotools.

BACHSCORE. A tool for evaluating efficiently and reliably the quality of large sets of protein structures

NASA Astrophysics Data System (ADS)

Sarti, E.; Zamuner, S.; Cossio, P.; Laio, A.; Seno, F.; Trovato, A.

2013-12-01

In protein structure prediction it is of crucial importance, especially at the refinement stage, to score efficiently large sets of models by selecting the ones that are closest to the native state. We here present a new computational tool, BACHSCORE, that allows its users to rank different structural models of the same protein according to their quality, evaluated by using the BACH++ (Bayesian Analysis Conformation Hunt) scoring function. The original BACH statistical potential was already shown to discriminate with very good reliability the protein native state in large sets of misfolded models of the same protein. BACH++ features a novel upgrade in the solvation potential of the scoring function, now computed by adapting the LCPO (Linear Combination of Pairwise Orbitals) algorithm. This change further enhances the already good performance of the scoring function. BACHSCORE can be accessed directly through the web server: bachserver.pd.infn.it. Catalogue identifier: AEQD_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEQD_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 130159 No. of bytes in distributed program, including test data, etc.: 24 687 455 Distribution format: tar.gz Programming language: C++. Computer: Any computer capable of running an executable produced by a g++ compiler (4.6.3 version). Operating system: Linux, Unix OS-es. RAM: 1 073 741 824 bytes Classification: 3. Nature of problem: Evaluate the quality of a protein structural model, taking into account the possible “a priori” knowledge of a reference primary sequence that may be different from the amino-acid sequence of the model; the native protein structure should be recognized as the best model. Solution method: The contact potential scores the occurrence of any given type of residue pair in 5 possible contact classes (α-helical contact, parallel β-sheet contact, anti-parallel β-sheet contact, side-chain contact, no contact). The solvation potential scores the occurrence of any residue type in 2 possible environments: buried and solvent exposed. Residue environment is assigned by adapting the LCPO algorithm. Residues present in the reference primary sequence and not present in the model structure contribute to the model score as solvent exposed and as non contacting all other residues. Restrictions: Input format file according to the Protein Data Bank standard Additional comments: Parameter values used in the scoring function can be found in the file /folder-to-bachscore/BACH/examples/bach_std.par. Running time: Roughly one minute to score one hundred structures on a desktop PC, depending on their size.

IceChrono1: a probabilistic model to compute a common and optimal chronology for several ice cores

NASA Astrophysics Data System (ADS)

Parrenin, Frédéric; Bazin, Lucie; Capron, Emilie; Landais, Amaëlle; Lemieux-Dudon, Bénédicte; Masson-Delmotte, Valérie

2016-04-01

Polar ice cores provide exceptional archives of past environmental conditions. The dating of ice cores and the estimation of the age scale uncertainty are essential to interpret the climate and environmental records that they contain. It is however a complex problem which involves different methods. Here, we present IceChrono1, a new probabilistic model integrating various sources of chronological information to produce a common and optimized chronology for several ice cores, as well as its uncertainty. IceChrono1 is based on the inversion of three quantities: the surface accumulation rate, the Lock-In Depth (LID) of air bubbles and the thinning function. The chronological information integrated into the model are: models of the sedimentation process (accumulation of snow, densification of snow into ice and air trapping, ice flow), ice and air dated horizons, ice and air depth intervals with known durations, Δdepth observations (depth shift between synchronous events recorded in the ice and in the air) and finally air and ice stratigraphic links in between ice cores. The optimization is formulated as a least squares problem, implying that all densities of probabilities are assumed to be Gaussian. It is numerically solved using the Levenberg-Marquardt algorithm and a numerical evaluation of the model's Jacobian. IceChrono follows an approach similar to that of the Datice model which was recently used to produce the AICC2012 chronology for 4 Antarctic ice cores and 1 Greenland ice core. IceChrono1 provides improvements and simplifications with respect to Datice from the mathematical, numerical and programming point of views. The capabilities of IceChrono is demonstrated on a case study similar to the AICC2012 dating experiment. We find results similar to those of Datice, within a few centuries, which is a confirmation of both IceChrono and Datice codes. We also test new functionalities with respect to the original version of Datice: observations as ice intervals with known durations, correlated observations, observations as gas intervals with known durations and observations as mixed ice-air stratigraphic links. IceChrono1 is freely available under the GPL v3 open source license.

Gamma-tocotrienol attenuates the aberrant lipid mediator production in NLRP3 inflammasome-stimulated macrophages.

PubMed

Kim, Yongeun; Gromovsky, Anthony D; Brown, J Mark; Chung, Soonkyu

2018-06-04

The activation of NLRP3 inflammasome in innate immune cells is associated with enhanced production of pro-inflammatory lipid mediator eicosanoids that play a crucial role in propagating inflammation. Gamma-tocotrienol (γT3) is an unsaturated vitamin E that has been demonstrated to attenuate NLRP3-inflammasome. However, the role of γT3 in regulating eicosanoid formation is unknown. We hypothesized that γT3 abolishes the eicosanoid production by modulating the macrophage lipidome. LPS-primed bone marrow-derived macrophages (BMDM) were stimulated with saturated fatty acids (SFA) along with γT3, and the effects of γT3 in modulating macrophage lipidome were quantified by using mass spectrometry based-shotgun lipidomic approaches. The SFA-mediated inflammasome activation induced robust changes in lipid species of glycerolipids (GL), glycerophospholipids (GPL), and sphingolipids in BMDM, which were distinctly different in the γT3-treated BMDM. The γT3 treatment caused substantial decreases of lysophospholipids (LysoPL), diacylglycerol (DAG), and free arachidonic acid (AA, C20:4), indicating that γT3 limits the availability of AA, the precursor for eicosanoids. This was confirmed by the pulse-chase experiment using [ 3 H]-AA, and by diminished prostaglandin E 2 (PGE 2 ) secretion by ELISA. Concurrently, γT3 inhibited LPS-induced cyclooxygenases 2 (COX2) induction, further suppressing prostaglandin synthesis. In addition, γT3 attenuated ceramide synthesis by transcriptional downregulation of key enzymes for de novo synthesis. The altered lipid metabolism during inflammation is linked to reduced ATP production, which was partly rescued by γT3. Taken together, our work revealed that γT3 induces distinct modification of the macrophage lipidome to reduce AA release and corresponding lipid mediator synthesis, leading to attenuated cellular lipotoxicity. Copyright © 2018 Elsevier Inc. All rights reserved.

Integrating protein structural dynamics and evolutionary analysis with Bio3D.

PubMed

Skjærven, Lars; Yao, Xin-Qiu; Scarabelli, Guido; Grant, Barry J

2014-12-10

Popular bioinformatics approaches for studying protein functional dynamics include comparisons of crystallographic structures, molecular dynamics simulations and normal mode analysis. However, determining how observed displacements and predicted motions from these traditionally separate analyses relate to each other, as well as to the evolution of sequence, structure and function within large protein families, remains a considerable challenge. This is in part due to the general lack of tools that integrate information of molecular structure, dynamics and evolution. Here, we describe the integration of new methodologies for evolutionary sequence, structure and simulation analysis into the Bio3D package. This major update includes unique high-throughput normal mode analysis for examining and contrasting the dynamics of related proteins with non-identical sequences and structures, as well as new methods for quantifying dynamical couplings and their residue-wise dissection from correlation network analysis. These new methodologies are integrated with major biomolecular databases as well as established methods for evolutionary sequence and comparative structural analysis. New functionality for directly comparing results derived from normal modes, molecular dynamics and principal component analysis of heterogeneous experimental structure distributions is also included. We demonstrate these integrated capabilities with example applications to dihydrofolate reductase and heterotrimeric G-protein families along with a discussion of the mechanistic insight provided in each case. The integration of structural dynamics and evolutionary analysis in Bio3D enables researchers to go beyond a prediction of single protein dynamics to investigate dynamical features across large protein families. The Bio3D package is distributed with full source code and extensive documentation as a platform independent R package under a GPL2 license from http://thegrantlab.org/bio3d/ .

Software Application Profile: Opal and Mica: open-source software solutions for epidemiological data management, harmonization and dissemination.

PubMed

Doiron, Dany; Marcon, Yannick; Fortier, Isabel; Burton, Paul; Ferretti, Vincent

2017-10-01

Improving the dissemination of information on existing epidemiological studies and facilitating the interoperability of study databases are essential to maximizing the use of resources and accelerating improvements in health. To address this, Maelstrom Research proposes Opal and Mica, two inter-operable open-source software packages providing out-of-the-box solutions for epidemiological data management, harmonization and dissemination. Opal and Mica are two standalone but inter-operable web applications written in Java, JavaScript and PHP. They provide web services and modern user interfaces to access them. Opal allows users to import, manage, annotate and harmonize study data. Mica is used to build searchable web portals disseminating study and variable metadata. When used conjointly, Mica users can securely query and retrieve summary statistics on geographically dispersed Opal servers in real-time. Integration with the DataSHIELD approach allows conducting more complex federated analyses involving statistical models. Opal and Mica are open-source and freely available at [www.obiba.org] under a General Public License (GPL) version 3, and the metadata models and taxonomies that accompany them are available under a Creative Commons licence. © The Author 2017; all rights reserved. Published by Oxford University Press on behalf of the International Epidemiological Association

TEtools facilitates big data expression analysis of transposable elements and reveals an antagonism between their activity and that of piRNA genes

PubMed Central

Lerat, Emmanuelle; Fablet, Marie; Modolo, Laurent; Lopez-Maestre, Hélène

2017-01-01

Abstract Over recent decades, substantial efforts have been made to understand the interactions between host genomes and transposable elements (TEs). The impact of TEs on the regulation of host genes is well known, with TEs acting as platforms of regulatory sequences. Nevertheless, due to their repetitive nature it is considerably hard to integrate TE analysis into genome-wide studies. Here, we developed a specific tool for the analysis of TE expression: TEtools. This tool takes into account the TE sequence diversity of the genome, it can be applied to unannotated or unassembled genomes and is freely available under the GPL3 (https://github.com/l-modolo/TEtools). TEtools performs the mapping of RNA-seq data obtained from classical mRNAs or small RNAs onto a list of TE sequences and performs differential expression analyses with statistical relevance. Using this tool, we analyzed TE expression from five Drosophila wild-type strains. Our data show for the first time that the activity of TEs is strictly linked to the activity of the genes implicated in the piwi-interacting RNA biogenesis and therefore fits an arms race scenario between TE sequences and host control genes. PMID:28204592

MDplot: Visualise Molecular Dynamics.

PubMed

Margreitter, Christian; Oostenbrink, Chris

2017-05-10

The MDplot package provides plotting functions to allow for automated visualisation of molecular dynamics simulation output. It is especially useful in cases where the plot generation is rather tedious due to complex file formats or when a large number of plots are generated. The graphs that are supported range from those which are standard, such as RMsD/RMsF (root-mean-square deviation and root-mean-square fluctuation, respectively) to less standard, such as thermodynamic integration analysis and hydrogen bond monitoring over time. All told, they address many commonly used analyses. In this article, we set out the MDplot package's functions, give examples of the function calls, and show the associated plots. Plotting and data parsing is separated in all cases, i.e. the respective functions can be used independently. Thus, data manipulation and the integration of additional file formats is fairly easy. Currently, the loading functions support GROMOS, GROMACS, and AMBER file formats. Moreover, we also provide a Bash interface that allows simple embedding of MDplot into Bash scripts as the final analysis step. The package can be obtained in the latest major version from CRAN (https://cran.r-project.org/package=MDplot) or in the most recent version from the project's GitHub page at https://github.com/MDplot/MDplot, where feedback is also most welcome. MDplot is published under the GPL-3 license.

IcyTree: rapid browser-based visualization for phylogenetic trees and networks

PubMed Central

2017-01-01

Abstract Summary: IcyTree is an easy-to-use application which can be used to visualize a wide variety of phylogenetic trees and networks. While numerous phylogenetic tree viewers exist already, IcyTree distinguishes itself by being a purely online tool, having a responsive user interface, supporting phylogenetic networks (ancestral recombination graphs in particular), and efficiently drawing trees that include information such as ancestral locations or trait values. IcyTree also provides intuitive panning and zooming utilities that make exploring large phylogenetic trees of many thousands of taxa feasible. Availability and Implementation: IcyTree is a web application and can be accessed directly at http://tgvaughan.github.com/icytree. Currently supported web browsers include Mozilla Firefox and Google Chrome. IcyTree is written entirely in client-side JavaScript (no plugin required) and, once loaded, does not require network access to run. IcyTree is free software, and the source code is made available at http://github.com/tgvaughan/icytree under version 3 of the GNU General Public License. Contact: tgvaughan@gmail.com PMID:28407035

StrBioLib: a Java library for development of custom computationalstructural biology applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chandonia, John-Marc

2007-05-14

Summary: StrBioLib is a library of Java classes useful fordeveloping software for computational structural biology research.StrBioLib contains classes to represent and manipulate proteinstructures, biopolymer sequences, sets of biopolymer sequences, andalignments between biopolymers based on either sequence or structure.Interfaces are provided to interact with commonly used bioinformaticsapplications, including (PSI)-BLAST, MODELLER, MUSCLE, and Primer3, andtools are provided to read and write many file formats used to representbioinformatic data. The library includes a general-purpose neural networkobject with multiple training algorithms, the Hooke and Jeeves nonlinearoptimization algorithm, and tools for efficient C-style string parsingand formatting. StrBioLib is the basis for the Pred2ary secondarystructure predictionmore » program, is used to build the ASTRAL compendium forsequence and structure analysis, and has been extensively tested throughuse in many smaller projects. Examples and documentation are available atthe site below.Availability: StrBioLib may be obtained under the terms ofthe GNU LGPL license from http://strbio.sourceforge.net/Contact:JMChandonia@lbl.gov« less

Pizza.py Toolkit

DOE Office of Scientific and Technical Information (OSTI.GOV)

Plimpton, Steve; Jones, Matt; Crozier, Paul

2006-01-01

Pizza.py is a loosely integrated collection of tools, many of which provide support for the LAMMPS molecular dynamics and ChemCell cell modeling packages. There are tools to create input files. convert between file formats, process log and dump files, create plots, and visualize and animate simulation snapshots. Software packages that are wrapped by Pizza.py. so they can invoked from within Python, include GnuPlot, MatLab, Raster3d. and RasMol. Pizza.py is written in Python and runs on any platform that supports Python. Pizza.py enhances the standard Python interpreter in a few simple ways. Its tools are Python modules which can be invokedmore » interactively, from scripts, or from GUIs when appropriate. Some of the tools require additional Python packages to be installed as part of the users Python. Others are wrappers on software packages (as listed above) which must be available on the users system. It is easy to modify or extend Pizza.py with new functionality or new tools, which need not have anything to do with LAMMPS or ChemCell.« less

StrBioLib: a Java library for development of custom computational structural biology applications.

PubMed

Chandonia, John-Marc

2007-08-01

StrBioLib is a library of Java classes useful for developing software for computational structural biology research. StrBioLib contains classes to represent and manipulate protein structures, biopolymer sequences, sets of biopolymer sequences, and alignments between biopolymers based on either sequence or structure. Interfaces are provided to interact with commonly used bioinformatics applications, including (psi)-blast, modeller, muscle and Primer3, and tools are provided to read and write many file formats used to represent bioinformatic data. The library includes a general-purpose neural network object with multiple training algorithms, the Hooke and Jeeves non-linear optimization algorithm, and tools for efficient C-style string parsing and formatting. StrBioLib is the basis for the Pred2ary secondary structure prediction program, is used to build the astral compendium for sequence and structure analysis, and has been extensively tested through use in many smaller projects. Examples and documentation are available at the site below. StrBioLib may be obtained under the terms of the GNU LGPL license from http://strbio.sourceforge.net/

AOFlagger: RFI Software

NASA Astrophysics Data System (ADS)

Offringa, A. R.

2010-10-01

The RFI software presented here can automatically flag data and can be used to analyze the data in a measurement. The purpose of flagging is to mark samples that are affected by interfering sources such as radio stations, airplanes, electrical fences or other transmitting interferers. The tools in the package are meant for offline use. The software package contains a graphical interface ("rfigui") that can be used to visualize a measurement set and analyze mitigation techniques. It also contains a console flagger ("rficonsole") that can execute a script of mitigation functions without the overhead of a graphical environment. All tools were written in C++. The software has been tested extensively on low radio frequencies (150 MHz or lower) produced by the WSRT and LOFAR telescopes. LOFAR is the Low Frequency Array that is built in and around the Netherlands. Higher frequencies should work as well. Some of the methods implemented are the SumThreshold, the VarThreshold and the singular value decomposition (SVD) method. Included also are several surface fitting algorithms. The software is published under the GNU General Public License version 3.

Imfit: A Fast, Flexible Program for Astronomical Image Fitting

NASA Astrophysics Data System (ADS)

Erwin, Peter

2014-08-01

Imift is an open-source astronomical image-fitting program specialized for galaxies but potentially useful for other sources, which is fast, flexible, and highly extensible. Its object-oriented design allows new types of image components (2D surface-brightness functions) to be easily written and added to the program. Image functions provided with Imfit include Sersic, exponential, and Gaussian galaxy decompositions along with Core-Sersic and broken-exponential profiles, elliptical rings, and three components that perform line-of-sight integration through 3D luminosity-density models of disks and rings seen at arbitrary inclinations. Available minimization algorithms include Levenberg-Marquardt, Nelder-Mead simplex, and Differential Evolution, allowing trade-offs between speed and decreased sensitivity to local minima in the fit landscape. Minimization can be done using the standard chi^2 statistic (using either data or model values to estimate per-pixel Gaussian errors, or else user-supplied error images) or the Cash statistic; the latter is particularly appropriate for cases of Poisson data in the low-count regime. The C++ source code for Imfit is available under the GNU Public License.

PlotXY: A High Quality Plotting System for the Herschel Interactive Processing Environment (HIPE) and the Astronomical Community

NASA Astrophysics Data System (ADS)

Panuzzo, P.; Li, J.; Caux, E.

2012-09-01

The Herschel Interactive Processing Environment (HIPE) was developed by the European Space Agency (ESA) in collaboration with NASA and the Herschel Instrument Control Centres, to provide the astronomical community a complete environment to process and analyze the data gathered by the Herschel Space Observatory. One of the most important components of HIPE is the plotting system (named PlotXY) that we present here. With PlotXY it is possible to produce easily high quality publication-ready 2D plots. It provides a long list of features, with fully configurable components, and interactive zooming. The entire code of HIPE is written in Java and is open source released under the GNU Lesser General Public License version 3. A new version of PlotXY is being developed to be independent from the HIPE code base; it is available to the software development community for the inclusion in other projects at the URL http://code.google.com/p/jplot2d/.

Predawn plasma bubble cluster observed in Southeast Asia

NASA Astrophysics Data System (ADS)

Watthanasangmechai, Kornyanat; Yamamoto, Mamoru; Saito, Akinori; Tsunoda, Roland; Yokoyama, Tatsuhiro; Supnithi, Pornchai; Ishii, Mamoru; Yatini, Clara

2016-06-01

Predawn plasma bubble was detected as deep plasma depletion by GNU Radio Beacon Receiver (GRBR) network and in situ measurement onboard Defense Meteorological Satellite Program F15 (DMSPF15) satellite and was confirmed by sparse GPS network in Southeast Asia. In addition to the deep depletion, the GPS network revealed the coexisting submesoscale irregularities. A deep depletion is regarded as a primary bubble. Submesoscale irregularities are regarded as secondary bubbles. Primary bubble and secondary bubbles appeared together as a cluster with zonal wavelength of 50 km. An altitude of secondary bubbles happened to be lower than that of the primary bubble in the same cluster. The observed pattern of plasma bubble cluster is consistent with the simulation result of the recent high-resolution bubble (HIRB) model. This event is only a single event out of 76 satellite passes at nighttime during 3-25 March 2012 that significantly shows plasma depletion at plasma bubble wall. The inside structure of the primary bubble was clearly revealed from the in situ density data of DMSPF15 satellite and the ground-based GRBR total electron content.

IcyTree: rapid browser-based visualization for phylogenetic trees and networks.

PubMed

Vaughan, Timothy G

2017-08-01

IcyTree is an easy-to-use application which can be used to visualize a wide variety of phylogenetic trees and networks. While numerous phylogenetic tree viewers exist already, IcyTree distinguishes itself by being a purely online tool, having a responsive user interface, supporting phylogenetic networks (ancestral recombination graphs in particular), and efficiently drawing trees that include information such as ancestral locations or trait values. IcyTree also provides intuitive panning and zooming utilities that make exploring large phylogenetic trees of many thousands of taxa feasible. IcyTree is a web application and can be accessed directly at http://tgvaughan.github.com/icytree . Currently supported web browsers include Mozilla Firefox and Google Chrome. IcyTree is written entirely in client-side JavaScript (no plugin required) and, once loaded, does not require network access to run. IcyTree is free software, and the source code is made available at http://github.com/tgvaughan/icytree under version 3 of the GNU General Public License. tgvaughan@gmail.com. © The Author(s) 2017. Published by Oxford University Press.

Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions.

PubMed

Vlaisavljevich, Bess; Shiozaki, Toru

2016-08-09

We report the development of the theory and computer program for analytical nuclear energy gradients for (extended) multistate complete active space perturbation theory (CASPT2) with full internal contraction. The vertical shifts are also considered in this work. This is an extension of the fully internally contracted CASPT2 nuclear gradient program recently developed for a state-specific variant by us [MacLeod and Shiozaki, J. Chem. Phys. 2015, 142, 051103]; in this extension, the so-called λ equation is solved to account for the variation of the multistate CASPT2 energies with respect to the change in the amplitudes obtained in the preceding state-specific CASPT2 calculations, and the Z vector equations are modified accordingly. The program is parallelized using the MPI3 remote memory access protocol that allows us to perform efficient one-sided communication. The optimized geometries of the ground and excited states of a copper corrole and benzophenone are presented as numerical examples. The code is publicly available under the GNU General Public License.

Extending a CAD-Based Cartesian Mesh Generator for the Lattice Boltzmann Method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cantrell, J Nathan; Inclan, Eric J; Joshi, Abhijit S

2012-01-01

This paper describes the development of a custom preprocessor for the PaRAllel Thermal Hydraulics simulations using Advanced Mesoscopic methods (PRATHAM) code based on an open-source mesh generator, CartGen [1]. PRATHAM is a three-dimensional (3D) lattice Boltzmann method (LBM) based parallel flow simulation software currently under development at the Oak Ridge National Laboratory. The LBM algorithm in PRATHAM requires a uniform, coordinate system-aligned, non-body-fitted structured mesh for its computational domain. CartGen [1], which is a GNU-licensed open source code, already comes with some of the above needed functionalities. However, it needs to be further extended to fully support the LBM specificmore » preprocessing requirements. Therefore, CartGen is being modified to (i) be compiler independent while converting a neutral-format STL (Stereolithography) CAD geometry to a uniform structured Cartesian mesh, (ii) provide a mechanism for PRATHAM to import the mesh and identify the fluid/solid domains, and (iii) provide a mechanism to visually identify and tag the domain boundaries on which to apply different boundary conditions.« less

Galaxy Portal: interacting with the galaxy platform through mobile devices.

PubMed

Børnich, Claus; Grytten, Ivar; Hovig, Eivind; Paulsen, Jonas; Čech, Martin; Sandve, Geir Kjetil

2016-06-01

: We present Galaxy Portal app, an open source interface to the Galaxy system through smart phones and tablets. The Galaxy Portal provides convenient and efficient monitoring of job completion, as well as opportunities for inspection of results and execution history. In addition to being useful to the Galaxy community, we believe that the app also exemplifies a useful way of exploiting mobile interfaces for research/high-performance computing resources in general. The source is freely available under a GPL license on GitHub, along with user documentation and pre-compiled binaries and instructions for several platforms: https://github.com/Tarostar/QMLGalaxyPortal It is available for iOS version 7 (and newer) through the Apple App Store, and for Android through Google Play for version 4.1 (API 16) or newer. geirksa@ifi.uio.no. © The Author 2016. Published by Oxford University Press.

bnstruct: an R package for Bayesian Network structure learning in the presence of missing data.

PubMed

Franzin, Alberto; Sambo, Francesco; Di Camillo, Barbara

2017-04-15

A Bayesian Network is a probabilistic graphical model that encodes probabilistic dependencies between a set of random variables. We introduce bnstruct, an open source R package to (i) learn the structure and the parameters of a Bayesian Network from data in the presence of missing values and (ii) perform reasoning and inference on the learned Bayesian Networks. To the best of our knowledge, there is no other open source software that provides methods for all of these tasks, particularly the manipulation of missing data, which is a common situation in practice. The software is implemented in R and C and is available on CRAN under a GPL licence. francesco.sambo@unipd.it. Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com

CONNJUR Workflow Builder: A software integration environment for spectral reconstruction

PubMed Central

Fenwick, Matthew; Weatherby, Gerard; Vyas, Jay; Sesanker, Colbert; Martyn, Timothy O.; Ellis, Heidi J.C.; Gryk, Michael R.

2015-01-01

CONNJUR Workflow Builder (WB) is an open-source software integration environment that leverages existing spectral reconstruction tools to create a synergistic, coherent platform for converting biomolecular NMR data from the time domain to the frequency domain. WB provides data integration of primary data and metadata using a relational database, and includes a library of pre-built workflows for processing time domain data. WB simplifies maximum entropy reconstruction, facilitating the processing of non-uniformly sampled time domain data. As will be shown in the paper, the unique features of WB provide it with novel abilities to enhance the quality, accuracy, and fidelity of the spectral reconstruction process. WB also provides features which promote collaboration, education, parameterization, and non-uniform data sets along with processing integrated with the Rowland NMR Toolkit (RNMRTK) and NMRPipe software packages. WB is available free of charge in perpetuity, dual-licensed under the MIT and GPL open source licenses. PMID:26066803

SAIL—a software system for sample and phenotype availability across biobanks and cohorts

PubMed Central

Gostev, Mikhail; Fernandez-Banet, Julio; Rung, Johan; Dietrich, Joern; Prokopenko, Inga; Ripatti, Samuli; McCarthy, Mark I.; Brazma, Alvis; Krestyaninova, Maria

2011-01-01

Summary: The Sample avAILability system—SAIL—is a web based application for searching, browsing and annotating biological sample collections or biobank entries. By providing individual-level information on the availability of specific data types (phenotypes, genetic or genomic data) and samples within a collection, rather than the actual measurement data, resource integration can be facilitated. A flexible data structure enables the collection owners to provide descriptive information on their samples using existing or custom vocabularies. Users can query for the available samples by various parameters combining them via logical expressions. The system can be scaled to hold data from millions of samples with thousands of variables. Availability: SAIL is available under Aferro-GPL open source license: https://github.com/sail. Contact: gostev@ebi.ac.uk, support@simbioms.org Supplementary information: Supplementary data are available at Bioinformatics online and from http://www.simbioms.org. PMID:21169373

Two-dimensional nuclear magnetic resonance structure determination module for introductory biochemistry: synthesis and structural characterization of lyso-glycerophospholipids.

PubMed

Garrett, Teresa A; Rose, Rebecca L; Bell, Sidney M

2013-01-01

In this laboratory module, introductory biochemistry students are exposed to two-dimensional (1) H-nuclear magnetic resonance of glycerophospholipids (GPLs). Working in groups of three, students enzymatically synthesized and purified a variety of 2-acyl lyso GPLs. The structure of the 2-acyl lyso GPL was verified using (1) H-correlation spectroscopy. Students scored significantly higher on an assessment of NMR knowledge after having participated in this lab module and in comparison to a similar cohort who did not participate. Inaddition, student confidence in their NMR knowledge and abilities increased 62% following the module and correlated with their ability to apply their NMR knowledge. Based on these results, the laboratory module was very effective at providing students with a more extensive understanding of the underlying concepts of NMR as a tool for structural determination. Copyright © 2013 International Union of Biochemistry and Molecular Biology, Inc.

CONNJUR Workflow Builder: a software integration environment for spectral reconstruction.

PubMed

Fenwick, Matthew; Weatherby, Gerard; Vyas, Jay; Sesanker, Colbert; Martyn, Timothy O; Ellis, Heidi J C; Gryk, Michael R

2015-07-01

CONNJUR Workflow Builder (WB) is an open-source software integration environment that leverages existing spectral reconstruction tools to create a synergistic, coherent platform for converting biomolecular NMR data from the time domain to the frequency domain. WB provides data integration of primary data and metadata using a relational database, and includes a library of pre-built workflows for processing time domain data. WB simplifies maximum entropy reconstruction, facilitating the processing of non-uniformly sampled time domain data. As will be shown in the paper, the unique features of WB provide it with novel abilities to enhance the quality, accuracy, and fidelity of the spectral reconstruction process. WB also provides features which promote collaboration, education, parameterization, and non-uniform data sets along with processing integrated with the Rowland NMR Toolkit (RNMRTK) and NMRPipe software packages. WB is available free of charge in perpetuity, dual-licensed under the MIT and GPL open source licenses.

Evaluation of Temperature and Material Combinations on Several Lubricants for Use in the Geostationary Operational Environmental Satellite (GOES) Mission Filter Wheel Bearings

NASA Technical Reports Server (NTRS)

Jansen, Mark J.; Jones, William R., Jr.; Predmore, Roamer E.

2001-01-01

A bearing test apparatus was used to investigate lubricant degradation rates and elastohydrodynamic transition temperatures for several perfluoropolyether (Krytox) formulations, a pentasilahydrocarbon, and a synthetic hydrocarbon (Pennzane 2001 A) in an MPB 1219 bearing, which is used in the geostationary operational environmental satellite (GOES) mission filter wheel assembly. Test conditions were the following: 1000-hr duration, 75 C, 20 lb axial load, vacuum level less than 1 x 10(exp -6) Torr, and a 600-rpm rotational speed. Baseline tests were performed using unformulated Krytox 143AB, the heritage lubricant. Krytox additive formulations showed small reductions in degradation rate. Krytox GPL-105, a higher viscosity version, yielded the least amount of degradation products. Both the silahydrocarbon and Pennzane 2001A showed no signs of lubricant degradation and had ample amounts of free oil at test conclusion.

The Victor C++ library for protein representation and advanced manipulation.

PubMed

Hirsh, Layla; Piovesan, Damiano; Giollo, Manuel; Ferrari, Carlo; Tosatto, Silvio C E

2015-04-01

Protein sequence and structure representation and manipulation require dedicated software libraries to support methods of increasing complexity. Here, we describe the VIrtual Constrution TOol for pRoteins (Victor) C++ library, an open source platform dedicated to enabling inexperienced users to develop advanced tools and gathering contributions from the community. The provided application examples cover statistical energy potentials, profile-profile sequence alignments and ab initio loop modeling. Victor was used over the last 15 years in several publications and optimized for efficiency. It is provided as a GitHub repository with source files and unit tests, plus extensive online documentation, including a Wiki with help files and tutorials, examples and Doxygen documentation. The C++ library and online documentation, distributed under a GPL license are available from URL: http://protein.bio.unipd.it/victor/. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Glacier protection laws: Potential conflicts in managing glacial hazards and adapting to climate change.

PubMed

Anacona, Pablo Iribarren; Kinney, Josie; Schaefer, Marius; Harrison, Stephan; Wilson, Ryan; Segovia, Alexis; Mazzorana, Bruno; Guerra, Felipe; Farías, David; Reynolds, John M; Glasser, Neil F

2018-03-13

The environmental, socioeconomic and cultural significance of glaciers has motivated several countries to regulate activities on glaciers and glacierized surroundings. However, laws written to specifically protect mountain glaciers have only recently been considered within national political agendas. Glacier Protection Laws (GPLs) originate in countries where mining has damaged glaciers and have been adopted with the aim of protecting the cryosphere from harmful activities. Here, we analyze GPLs in Argentina (approved) and Chile (under discussion) to identify potential environmental conflicts arising from law restrictions and omissions. We conclude that GPLs overlook the dynamics of glaciers and could prevent or delay actions needed to mitigate glacial hazards (e.g. artificial drainage of glacial lakes) thus placing populations at risk. Furthermore, GPL restrictions could hinder strategies (e.g. use of glacial lakes as reservoirs) to mitigate adverse impacts of climate change. Arguably, more flexible GPLs are needed to protect us from the changing cryosphere.

Final report on the development of the geographic position locator (GPL). Volume 12. Data reduction A3FIX: subroutine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Niven, W.A.

The long-term position accuracy of an inertial navigation system depends primarily on the ability of the gyroscopes to maintain a near-perfect reference orientation. Small imperfections in the gyroscopes cause them to drift slowly away from their initial orientation, thereby producing errors in the system's calculations of position. The A3FIX is a computer program subroutine developed to estimate inertial navigation system gyro drift rates with the navigator stopped or moving slowly. It processes data of the navigation system's position error to arrive at estimates of the north- south and vertical gyro drift rates. It also computes changes in the east--west gyromore » drift rate if the navigator is stopped and if data on the system's azimuth error changes are also available. The report describes the subroutine, its capabilities, and gives examples of gyro drift rate estimates that were computed during the testing of a high quality inertial system under the PASSPORT program at the Lawrence Livermore Laboratory. The appendices provide mathematical derivations of the estimation equations that are used in the subroutine, a discussion of the estimation errors, and a program listing and flow diagram. The appendices also contain a derivation of closed form solutions to the navigation equations to clarify the effects that motion and time-varying drift rates induce in the phase-plane relationships between the Schulerfiltered errors in latitude and azimuth snd between the Schulerfiltered errors in latitude and longitude. (auth)« less

Real-Time Motion Capture Toolbox (RTMocap): an open-source code for recording 3-D motion kinematics to study action-effect anticipations during motor and social interactions.

PubMed

Lewkowicz, Daniel; Delevoye-Turrell, Yvonne

2016-03-01

We present here a toolbox for the real-time motion capture of biological movements that runs in the cross-platform MATLAB environment (The MathWorks, Inc., Natick, MA). It provides instantaneous processing of the 3-D movement coordinates of up to 20 markers at a single instant. Available functions include (1) the setting of reference positions, areas, and trajectories of interest; (2) recording of the 3-D coordinates for each marker over the trial duration; and (3) the detection of events to use as triggers for external reinforcers (e.g., lights, sounds, or odors). Through fast online communication between the hardware controller and RTMocap, automatic trial selection is possible by means of either a preset or an adaptive criterion. Rapid preprocessing of signals is also provided, which includes artifact rejection, filtering, spline interpolation, and averaging. A key example is detailed, and three typical variations are developed (1) to provide a clear understanding of the importance of real-time control for 3-D motion in cognitive sciences and (2) to present users with simple lines of code that can be used as starting points for customizing experiments using the simple MATLAB syntax. RTMocap is freely available (http://sites.google.com/site/RTMocap/) under the GNU public license for noncommercial use and open-source development, together with sample data and extensive documentation.

Moessfit. A free Mössbauer fitting program

NASA Astrophysics Data System (ADS)

Kamusella, Sirko; Klauss, Hans-Henning

2016-12-01

A free data analysis program for Mössbauer spectroscopy was developed to solve commonly faced problems such as simultaneous fitting of multiple data sets, Maximum Entropy Method and a proper error estimation. The program is written in C++ using the Qt application framework and the Gnu Scientific Library. Moessfit makes use of multithreading to reasonably apply the multi core CPU capacities of modern PC. The whole fit is specified in a text input file issued to simplify work flow for the user and provide a simple start in the Mössbauer data analysis for beginners. However, the possibility to define arbitrary parameter dependencies and distributions as well as relaxation spectra makes Moessfit interesting for advanced user as well.

VisIVO: A Tool for the Virtual Observatory and Grid Environment

NASA Astrophysics Data System (ADS)

Becciani, U.; Comparato, M.; Costa, A.; Larsson, B.; Gheller, C.; Pasian, F.; Smareglia, R.

2007-10-01

We present the new features of VisIVO, software for the visualization and analysis of astrophysical data which can be retrieved from the Virtual Observatory framework and used for cosmological simulations running both on Windows and GNU/Linux platforms. VisIVO is VO standards compliant and supports the most important astronomical data formats such as FITS, HDF5 and VOTables. It is free software and can be downloaded from the web site http://visivo.cineca.it. VisIVO can interoperate with other astronomical VO compliant tools through PLASTIC (PLatform for AStronomical Tool InterConnection). This feature allows VisIVO to share data with many other astronomical packages to further analyze the loaded data.

Free and open source software for the manipulation of digital images.

PubMed

Solomon, Robert W

2009-06-01

Free and open source software is a type of software that is nearly as powerful as commercial software but is freely downloadable. This software can do almost everything that the expensive programs can. GIMP (gnu image manipulation program) is the free program that is comparable to Photoshop, and versions are available for Windows, Macintosh, and Linux platforms. This article briefly describes how GIMP can be installed and used to manipulate radiology images. It is no longer necessary to budget large amounts of money for high-quality software to achieve the goals of image processing and document creation because free and open source software is available for the user to download at will.

Controlador para un Reloj GPS de Referencia en el Protocolo NTP

NASA Astrophysics Data System (ADS)

Hauscarriaga, F.; Bareilles, F. A.

The synchronization between computers in a local network plays a very important role on enviroments similar to IAR. Calculations for exact time are needed before, during and after an observation. For this purpose the IAR's GNU/Linux Software Development Team implemented a driver inside NTP protocol (an internet standard for time synchronization of computers) for a GPS receiver acquired a few years ago by IAR, which did not have support in such protocol. Today our Institute has a stable and reliable time base synchronized to atomic clocks on board GPS Satellites according to computers's synchronization standard, offering precise time services to all scientific community and particularly to the University of La Plata. FULL TEXT IN SPANISH

Automatic generation of randomized trial sequences for priming experiments.

PubMed

Ihrke, Matthias; Behrendt, Jörg

2011-01-01

In most psychological experiments, a randomized presentation of successive displays is crucial for the validity of the results. For some paradigms, this is not a trivial issue because trials are interdependent, e.g., priming paradigms. We present a software that automatically generates optimized trial sequences for (negative-) priming experiments. Our implementation is based on an optimization heuristic known as genetic algorithms that allows for an intuitive interpretation due to its similarity to natural evolution. The program features a graphical user interface that allows the user to generate trial sequences and to interactively improve them. The software is based on freely available software and is released under the GNU General Public License.

The iRoCS Toolbox--3D analysis of the plant root apical meristem at cellular resolution.

PubMed

Schmidt, Thorsten; Pasternak, Taras; Liu, Kun; Blein, Thomas; Aubry-Hivet, Dorothée; Dovzhenko, Alexander; Duerr, Jasmin; Teale, William; Ditengou, Franck A; Burkhardt, Hans; Ronneberger, Olaf; Palme, Klaus

2014-03-01

To achieve a detailed understanding of processes in biological systems, cellular features must be quantified in the three-dimensional (3D) context of cells and organs. We described use of the intrinsic root coordinate system (iRoCS) as a reference model for the root apical meristem of plants. iRoCS enables direct and quantitative comparison between the root tips of plant populations at single-cell resolution. The iRoCS Toolbox automatically fits standardized coordinates to raw 3D image data. It detects nuclei or segments cells, automatically fits the coordinate system, and groups the nuclei/cells into the root's tissue layers. The division status of each nucleus may also be determined. The only manual step required is to mark the quiescent centre. All intermediate outputs may be refined if necessary. The ability to learn the visual appearance of nuclei by example allows the iRoCS Toolbox to be easily adapted to various phenotypes. The iRoCS Toolbox is provided as an open-source software package, licensed under the GNU General Public License, to make it accessible to a broad community. To demonstrate the power of the technique, we measured subtle changes in cell division patterns caused by modified auxin flux within the Arabidopsis thaliana root apical meristem. © 2014 The Authors The Plant Journal © 2014 John Wiley & Sons Ltd.

CADNA_C: A version of CADNA for use with C or C++ programs

NASA Astrophysics Data System (ADS)

Lamotte, Jean-Luc; Chesneaux, Jean-Marie; Jézéquel, Fabienne

2010-11-01

The CADNA library enables one to estimate round-off error propagation using a probabilistic approach. The CADNA_C version enables this estimation in C or C++ programs, while the previous version had been developed for Fortran programs. The CADNA_C version has the same features as the previous one: with CADNA the numerical quality of any simulation program can be controlled. Furthermore by detecting all the instabilities which may occur at run time, a numerical debugging of the user code can be performed. CADNA provides new numerical types on which round-off errors can be estimated. Slight modifications are required to control a code with CADNA, mainly changes in variable declarations, input and output. New version program summaryProgram title: CADNA_C Catalogue identifier: AEGQ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGQ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 60 075 No. of bytes in distributed program, including test data, etc.: 710 781 Distribution format: tar.gz Programming language: C++ Computer: PC running LINUX with an i686 or an ia64 processor, UNIX workstations including SUN, IBM Operating system: LINUX, UNIX Classification: 6.5 Catalogue identifier of previous version: AEAT_v1_0 Journal reference of previous version: Comput. Phys. Comm. 178 (2008) 933 Does the new version supersede the previous version?: No Nature of problem: A simulation program which uses floating-point arithmetic generates round-off errors, due to the rounding performed at each assignment and at each arithmetic operation. Round-off error propagation may invalidate the result of a program. The CADNA library enables one to estimate round-off error propagation in any simulation program and to detect all numerical instabilities that may occur at run time. Solution method: The CADNA library [1-3] implements Discrete Stochastic Arithmetic [4,5] which is based on a probabilistic model of round-off errors. The program is run several times with a random rounding mode generating different results each time. From this set of results, CADNA estimates the number of exact significant digits in the result that would have been computed with standard floating-point arithmetic. Reasons for new version: The previous version (AEAT_v1_0) enables the estimation of round-off error propagation in Fortran programs [2]. The new version has been developed to enable this estimation in C or C++ programs. Summary of revisions: The CADNA_C source code consists of one assembly language file (cadna_rounding.s) and twenty-three C++ language files (including three header files). cadna_rounding.s is a symbolic link to the assembly file corresponding to the processor and the C++ compiler used. This assembly file contains routines which are frequently called in the CADNA_C C++ files to change the rounding mode. The C++ language files contain the definition of the stochastic types on which the control of accuracy can be performed, CADNA_C specific functions (for instance to enable or disable the detection of numerical instabilities), the definition of arithmetic and relational operators which are overloaded for stochastic variables and the definition of mathematical functions which can be used with stochastic arguments. As a remark, on 64-bit processors, the mathematical library associated with the GNU C++ compiler may provide incorrect results or generate severe bugs with rounding towards -∞ and +∞, which the random rounding mode is based on. Therefore, if CADNA_C is used on a 64-bit processor with the GNU C++ compiler, mathematical functions are computed with rounding to the nearest, otherwise they are computed with the random rounding mode. It must be pointed out that the knowledge of the accuracy of the argument of a mathematical function is never lost. Additional comments: In the library archive, users are advised to read the INSTALL file first. The doc directory contains a user guide named ug.cadna.pdf and a reference guide named, ref_cadna.pdf. The user guide shows how to control the numerical accuracy of a program using CADNA, provides installation instructions and describes test runs.The reference guide briefly describes each function of the library. The source code (which consists of C++ and assembly files) is located in the src directory. The examples directory contains seven test runs which illustrate the use of the CADNA library and the benefits of Discrete Stochastic Arithmetic. Running time: The version of a code which uses CADNA runs at least three times slower than its floating-point version. This cost depends on the computer architecture and can be higher if the detection of numerical instabilities is enabled. In this case, the cost may be related to the number of instabilities detected.

A brief introduction to PYTHIA 8.1

NASA Astrophysics Data System (ADS)

Sjöstrand, Torbjörn; Mrenna, Stephen; Skands, Peter

2008-06-01

The PYTHIA program is a standard tool for the generation of high-energy collisions, comprising a coherent set of physics models for the evolution from a few-body hard process to a complex multihadronic final state. It contains a library of hard processes and models for initial- and final-state parton showers, multiple parton-parton interactions, beam remnants, string fragmentation and particle decays. It also has a set of utilities and interfaces to external programs. While previous versions were written in Fortran, PYTHIA 8 represents a complete rewrite in C++. The current release is the first main one after this transition, and does not yet in every respect replace the old code. It does contain some new physics aspects, on the other hand, that should make it an attractive option especially for LHC physics studies. Program summaryProgram title:PYTHIA 8.1 Catalogue identifier: ACTU_v3_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ACTU_v3_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL version 2 No. of lines in distributed program, including test data, etc.: 176 981 No. of bytes in distributed program, including test data, etc.: 2 411 876 Distribution format: tar.gz Programming language: C++ Computer: Commodity PCs Operating system: Linux; should also work on other systems RAM: 8 megabytes Classification: 11.2 Does the new version supersede the previous version?: yes, partly Nature of problem: High-energy collisions between elementary particles normally give rise to complex final states, with large multiplicities of hadrons, leptons, photons and neutrinos. The relation between these final states and the underlying physics description is not a simple one, for two main reasons. Firstly, we do not even in principle have a complete understanding of the physics. Secondly, any analytical approach is made intractable by the large multiplicities. Solution method: Complete events are generated by Monte Carlo methods. The complexity is mastered by a subdivision of the full problem into a set of simpler separate tasks. All main aspects of the events are simulated, such as hard-process selection, initial- and final-state radiation, beam remnants, fragmentation, decays, and so on. Therefore events should be directly comparable with experimentally observable ones. The programs can be used to extract physics from comparisons with existing data, or to study physics at future experiments. Reasons for new version: Improved and expanded physics models, transition from Fortran to C++. Summary of revisions: New user interface, transverse-momentum-ordered showers, interleaving with multiple interactions, and much more. Restrictions: Depends on the problem studied. Running time: 10-1000 events per second, depending on process studied. References: [1] T. Sjöstrand, P. Edén, C. Friberg, L. Lönnblad, G. Miu, S. Mrenna, E. Norrbin, Comput. Phys. Comm. 135 (2001) 238.

MDSplus quality improvement project

DOE PAGES

Fredian, Thomas W.; Stillerman, Joshua; Manduchi, Gabriele; ...

2016-05-31

MDSplus is a data acquisition and analysis system used worldwide predominantly in the fusion research community. Development began 29 years ago on the OpenVMS operating system. Since that time there have been many new features added and the code has been ported to many different operating systems. There have been contributions to the MDSplus development from the fusion community in the way of feature suggestions, feature implementations, documentation and porting to different operating systems. The bulk of the development and support of MDSplus, however, has been provided by a relatively small core developer group of three or four members. Givenmore » the size of the development team and the large number of users much more effort was focused on providing new features for the community than on keeping the underlying code and documentation up to date with the evolving software development standards. To ensure that MDSplus will continue to provide the needs of the community in the future, the MDSplus development team along with other members of the MDSplus user community has commenced on a major quality improvement project. The planned improvements include changes to software build scripts to better use GNU Autoconf and Automake tools, refactoring many of the source code modules using new language features available in modern compilers, using GNU MinGW-w64 to create MS Windows distributions, migrating to a more modern source code management system, improvement of source documentation as well as improvements to the www.mdsplus.org web site documentation and layout, and the addition of more comprehensive test suites to apply to MDSplus code builds prior to releasing installation kits to the community. This paper should lead to a much more robust product and establish a framework to maintain stability as more enhancements and features are added. Finally, this paper will describe these efforts that are either in progress or planned for the near future.« less

Using Frankencerts for Automated Adversarial Testing of Certificate Validation in SSL/TLS Implementations.

PubMed

Brubaker, Chad; Jana, Suman; Ray, Baishakhi; Khurshid, Sarfraz; Shmatikov, Vitaly

2014-01-01

Modern network security rests on the Secure Sockets Layer (SSL) and Transport Layer Security (TLS) protocols. Distributed systems, mobile and desktop applications, embedded devices, and all of secure Web rely on SSL/TLS for protection against network attacks. This protection critically depends on whether SSL/TLS clients correctly validate X.509 certificates presented by servers during the SSL/TLS handshake protocol. We design, implement, and apply the first methodology for large-scale testing of certificate validation logic in SSL/TLS implementations. Our first ingredient is "frankencerts," synthetic certificates that are randomly mutated from parts of real certificates and thus include unusual combinations of extensions and constraints. Our second ingredient is differential testing: if one SSL/TLS implementation accepts a certificate while another rejects the same certificate, we use the discrepancy as an oracle for finding flaws in individual implementations. Differential testing with frankencerts uncovered 208 discrepancies between popular SSL/TLS implementations such as OpenSSL, NSS, CyaSSL, GnuTLS, PolarSSL, MatrixSSL, etc. Many of them are caused by serious security vulnerabilities. For example, any server with a valid X.509 version 1 certificate can act as a rogue certificate authority and issue fake certificates for any domain, enabling man-in-the-middle attacks against MatrixSSL and GnuTLS. Several implementations also accept certificate authorities created by unauthorized issuers, as well as certificates not intended for server authentication. We also found serious vulnerabilities in how users are warned about certificate validation errors. When presented with an expired, self-signed certificate, NSS, Safari, and Chrome (on Linux) report that the certificate has expired-a low-risk, often ignored error-but not that the connection is insecure against a man-in-the-middle attack. These results demonstrate that automated adversarial testing with frankencerts is a powerful methodology for discovering security flaws in SSL/TLS implementations.

Using Frankencerts for Automated Adversarial Testing of Certificate Validation in SSL/TLS Implementations

PubMed Central

Brubaker, Chad; Jana, Suman; Ray, Baishakhi; Khurshid, Sarfraz; Shmatikov, Vitaly

2014-01-01

Modern network security rests on the Secure Sockets Layer (SSL) and Transport Layer Security (TLS) protocols. Distributed systems, mobile and desktop applications, embedded devices, and all of secure Web rely on SSL/TLS for protection against network attacks. This protection critically depends on whether SSL/TLS clients correctly validate X.509 certificates presented by servers during the SSL/TLS handshake protocol. We design, implement, and apply the first methodology for large-scale testing of certificate validation logic in SSL/TLS implementations. Our first ingredient is “frankencerts,” synthetic certificates that are randomly mutated from parts of real certificates and thus include unusual combinations of extensions and constraints. Our second ingredient is differential testing: if one SSL/TLS implementation accepts a certificate while another rejects the same certificate, we use the discrepancy as an oracle for finding flaws in individual implementations. Differential testing with frankencerts uncovered 208 discrepancies between popular SSL/TLS implementations such as OpenSSL, NSS, CyaSSL, GnuTLS, PolarSSL, MatrixSSL, etc. Many of them are caused by serious security vulnerabilities. For example, any server with a valid X.509 version 1 certificate can act as a rogue certificate authority and issue fake certificates for any domain, enabling man-in-the-middle attacks against MatrixSSL and GnuTLS. Several implementations also accept certificate authorities created by unauthorized issuers, as well as certificates not intended for server authentication. We also found serious vulnerabilities in how users are warned about certificate validation errors. When presented with an expired, self-signed certificate, NSS, Safari, and Chrome (on Linux) report that the certificate has expired—a low-risk, often ignored error—but not that the connection is insecure against a man-in-the-middle attack. These results demonstrate that automated adversarial testing with frankencerts is a powerful methodology for discovering security flaws in SSL/TLS implementations. PMID:25404868

On the tradeoffs of programming language choice for numerical modelling in geoscience. A case study comparing modern Fortran, C++/Blitz++ and Python/NumPy.

NASA Astrophysics Data System (ADS)

Jarecka, D.; Arabas, S.; Fijalkowski, M.; Gaynor, A.

2012-04-01

The language of choice for numerical modelling in geoscience has long been Fortran. A choice of a particular language and coding paradigm comes with different set of tradeoffs such as that between performance, ease of use (and ease of abuse), code clarity, maintainability and reusability, availability of open source compilers, debugging tools, adequate external libraries and parallelisation mechanisms. The availability of trained personnel and the scale and activeness of the developer community is of importance as well. We present a short comparison study aimed at identification and quantification of these tradeoffs for a particular example of an object oriented implementation of a parallel 2D-advection-equation solver in Python/NumPy, C++/Blitz++ and modern Fortran. The main angles of comparison will be complexity of implementation, performance of various compilers or interpreters and characterisation of the "added value" gained by a particular choice of the language. The choice of the numerical problem is dictated by the aim to make the comparison useful and meaningful to geoscientists. Python is chosen as a language that traditionally is associated with ease of use, elegant syntax but limited performance. C++ is chosen for its traditional association with high performance but even higher complexity and syntax obscurity. Fortran is included in the comparison for its widespread use in geoscience often attributed to its performance. We confront the validity of these traditional views. We point out how the usability of a particular language in geoscience depends on the characteristics of the language itself and the availability of pre-existing software libraries (e.g. NumPy, SciPy, PyNGL, PyNIO, MPI4Py for Python and Blitz++, Boost.Units, Boost.MPI for C++). Having in mind the limited complexity of the considered numerical problem, we present a tentative comparison of performance of the three implementations with different open source compilers including CPython and PyPy, Clang++ and GNU g++, and GNU gfortran.

Simulation of electron spin resonance spectroscopy in diverse environments: An integrated approach

NASA Astrophysics Data System (ADS)

Zerbetto, Mirco; Polimeno, Antonino; Barone, Vincenzo

2009-12-01

We discuss in this work a new software tool, named E-SpiReS (Electron Spin Resonance Simulations), aimed at the interpretation of dynamical properties of molecules in fluids from electron spin resonance (ESR) measurements. The code implements an integrated computational approach (ICA) for the calculation of relevant molecular properties that are needed in order to obtain spectral lines. The protocol encompasses information from atomistic level (quantum mechanical) to coarse grained level (hydrodynamical), and evaluates ESR spectra for rigid or flexible single or multi-labeled paramagnetic molecules in isotropic and ordered phases, based on a numerical solution of a stochastic Liouville equation. E-SpiReS automatically interfaces all the computational methodologies scheduled in the ICA in a way completely transparent for the user, who controls the whole calculation flow via a graphical interface. Parallelized algorithms are employed in order to allow running on calculation clusters, and a web applet Java has been developed with which it is possible to work from any operating system, avoiding the problems of recompilation. E-SpiReS has been used in the study of a number of different systems and two relevant cases are reported to underline the promising applicability of the ICA to complex systems and the importance of similar software tools in handling a laborious protocol. Program summaryProgram title: E-SpiReS Catalogue identifier: AEEM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL v2.0 No. of lines in distributed program, including test data, etc.: 311 761 No. of bytes in distributed program, including test data, etc.: 10 039 531 Distribution format: tar.gz Programming language: C (core programs) and Java (graphical interface) Computer: PC and Macintosh Operating system: Unix and Windows Has the code been vectorized or parallelized?: Yes RAM: 2 048 000 000 Classification: 7.2 External routines: Babel-1.1, CLAPACK, BLAS, CBLAS, SPARSEBLAS, CQUADPACK, LEVMAR Nature of problem:Ab initio simulation of cw-ESR spectra of radicals in solution Solution method: E-SpiReS uses an hydrodynamic approach to calculate the diffusion tensor of the molecule, DFT methodologies to evaluate magnetic tensors and linear algebra techniques to solve numerically the stochastic Liouville equation to obtain an ESR spectrum. Running time: Variable depending on the task. It takes seconds for small molecules in the fast motional regime to hours for big molecules in viscous and/or ordered media.

Low-cost approach for a software-defined radio based ground station receiver for CCSDS standard compliant S-band satellite communications

NASA Astrophysics Data System (ADS)

Boettcher, M. A.; Butt, B. M.; Klinkner, S.

2016-10-01

A major concern of a university satellite mission is to download the payload and the telemetry data from a satellite. While the ground station antennas are in general easy and with limited afford to procure, the receiving unit is most certainly not. The flexible and low-cost software-defined radio (SDR) transceiver "BladeRF" is used to receive the QPSK modulated and CCSDS compliant coded data of a satellite in the HAM radio S-band. The control software is based on the Open Source program GNU Radio, which also is used to perform CCSDS post processing of the binary bit stream. The test results show a good performance of the receiving system.

The moving mesh code SHADOWFAX

NASA Astrophysics Data System (ADS)

Vandenbroucke, B.; De Rijcke, S.

2016-07-01

We introduce the moving mesh code SHADOWFAX, which can be used to evolve a mixture of gas, subject to the laws of hydrodynamics and gravity, and any collisionless fluid only subject to gravity, such as cold dark matter or stars. The code is written in C++ and its source code is made available to the scientific community under the GNU Affero General Public Licence. We outline the algorithm and the design of our implementation, and demonstrate its validity through the results of a set of basic test problems, which are also part of the public version. We also compare SHADOWFAX with a number of other publicly available codes using different hydrodynamical integration schemes, illustrating the advantages and disadvantages of the moving mesh technique.

PAL: an object-oriented programming library for molecular evolution and phylogenetics.

PubMed

Drummond, A; Strimmer, K

2001-07-01

Phylogenetic Analysis Library (PAL) is a collection of Java classes for use in molecular evolution and phylogenetics. PAL provides a modular environment for the rapid construction of both special-purpose and general analysis programs. PAL version 1.1 consists of 145 public classes or interfaces in 13 packages, including classes for models of character evolution, maximum-likelihood estimation, and the coalescent, with a total of more than 27000 lines of code. The PAL project is set up as a collaborative project to facilitate contributions from other researchers. AVAILIABILTY: The program is free and is available at http://www.pal-project.org. It requires Java 1.1 or later. PAL is licensed under the GNU General Public License.

Tatool: a Java-based open-source programming framework for psychological studies.

PubMed

von Bastian, Claudia C; Locher, André; Ruflin, Michael

2013-03-01

Tatool (Training and Testing Tool) was developed to assist researchers with programming training software, experiments, and questionnaires. Tatool is Java-based, and thus is a platform-independent and object-oriented framework. The architecture was designed to meet the requirements of experimental designs and provides a large number of predefined functions that are useful in psychological studies. Tatool comprises features crucial for training studies (e.g., configurable training schedules, adaptive training algorithms, and individual training statistics) and allows for running studies online via Java Web Start. The accompanying "Tatool Online" platform provides the possibility to manage studies and participants' data easily with a Web-based interface. Tatool is published open source under the GNU Lesser General Public License, and is available at www.tatool.ch.

AMIDE: a free software tool for multimodality medical image analysis.

PubMed

Loening, Andreas Markus; Gambhir, Sanjiv Sam

2003-07-01

Amide's a Medical Image Data Examiner (AMIDE) has been developed as a user-friendly, open-source software tool for displaying and analyzing multimodality volumetric medical images. Central to the package's abilities to simultaneously display multiple data sets (e.g., PET, CT, MRI) and regions of interest is the on-demand data reslicing implemented within the program. Data sets can be freely shifted, rotated, viewed, and analyzed with the program automatically handling interpolation as needed from the original data. Validation has been performed by comparing the output of AMIDE with that of several existing software packages. AMIDE runs on UNIX, Macintosh OS X, and Microsoft Windows platforms, and it is freely available with source code under the terms of the GNU General Public License.

Growthcurver: an R package for obtaining interpretable metrics from microbial growth curves.

PubMed

Sprouffske, Kathleen; Wagner, Andreas

2016-04-19

Plate readers can measure the growth curves of many microbial strains in a high-throughput fashion. The hundreds of absorbance readings collected simultaneously for hundreds of samples create technical hurdles for data analysis. Growthcurver summarizes the growth characteristics of microbial growth curve experiments conducted in a plate reader. The data are fitted to a standard form of the logistic equation, and the parameters have clear interpretations on population-level characteristics, like doubling time, carrying capacity, and growth rate. Growthcurver is an easy-to-use R package available for installation from the Comprehensive R Archive Network (CRAN). The source code is available under the GNU General Public License and can be obtained from Github (Sprouffske K, Growthcurver sourcecode, 2016).

Parallel grid library for rapid and flexible simulation development

NASA Astrophysics Data System (ADS)

Honkonen, I.; von Alfthan, S.; Sandroos, A.; Janhunen, P.; Palmroth, M.

2013-04-01

We present an easy to use and flexible grid library for developing highly scalable parallel simulations. The distributed cartesian cell-refinable grid (dccrg) supports adaptive mesh refinement and allows an arbitrary C++ class to be used as cell data. The amount of data in grid cells can vary both in space and time allowing dccrg to be used in very different types of simulations, for example in fluid and particle codes. Dccrg transfers the data between neighboring cells on different processes transparently and asynchronously allowing one to overlap computation and communication. This enables excellent scalability at least up to 32 k cores in magnetohydrodynamic tests depending on the problem and hardware. In the version of dccrg presented here part of the mesh metadata is replicated between MPI processes reducing the scalability of adaptive mesh refinement (AMR) to between 200 and 600 processes. Dccrg is free software that anyone can use, study and modify and is available at https://gitorious.org/dccrg. Users are also kindly requested to cite this work when publishing results obtained with dccrg. Catalogue identifier: AEOM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOM_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU Lesser General Public License version 3 No. of lines in distributed program, including test data, etc.: 54975 No. of bytes in distributed program, including test data, etc.: 974015 Distribution format: tar.gz Programming language: C++. Computer: PC, cluster, supercomputer. Operating system: POSIX. The code has been parallelized using MPI and tested with 1-32768 processes RAM: 10 MB-10 GB per process Classification: 4.12, 4.14, 6.5, 19.3, 19.10, 20. External routines: MPI-2 [1], boost [2], Zoltan [3], sfc++ [4] Nature of problem: Grid library supporting arbitrary data in grid cells, parallel adaptive mesh refinement, transparent remote neighbor data updates and load balancing. Solution method: The simulation grid is represented by an adjacency list (graph) with vertices stored into a hash table and edges into contiguous arrays. Message Passing Interface standard is used for parallelization. Cell data is given as a template parameter when instantiating the grid. Restrictions: Logically cartesian grid. Running time: Running time depends on the hardware, problem and the solution method. Small problems can be solved in under a minute and very large problems can take weeks. The examples and tests provided with the package take less than about one minute using default options. In the version of dccrg presented here the speed of adaptive mesh refinement is at most of the order of 106 total created cells per second. http://www.mpi-forum.org/. http://www.boost.org/. K. Devine, E. Boman, R. Heaphy, B. Hendrickson, C. Vaughan, Zoltan data management services for parallel dynamic applications, Comput. Sci. Eng. 4 (2002) 90-97. http://dx.doi.org/10.1109/5992.988653. https://gitorious.org/sfc++.

IDEPI: rapid prediction of HIV-1 antibody epitopes and other phenotypic features from sequence data using a flexible machine learning platform.

PubMed

Hepler, N Lance; Scheffler, Konrad; Weaver, Steven; Murrell, Ben; Richman, Douglas D; Burton, Dennis R; Poignard, Pascal; Smith, Davey M; Kosakovsky Pond, Sergei L

2014-09-01

Since its identification in 1983, HIV-1 has been the focus of a research effort unprecedented in scope and difficulty, whose ultimate goals--a cure and a vaccine--remain elusive. One of the fundamental challenges in accomplishing these goals is the tremendous genetic variability of the virus, with some genes differing at as many as 40% of nucleotide positions among circulating strains. Because of this, the genetic bases of many viral phenotypes, most notably the susceptibility to neutralization by a particular antibody, are difficult to identify computationally. Drawing upon open-source general-purpose machine learning algorithms and libraries, we have developed a software package IDEPI (IDentify EPItopes) for learning genotype-to-phenotype predictive models from sequences with known phenotypes. IDEPI can apply learned models to classify sequences of unknown phenotypes, and also identify specific sequence features which contribute to a particular phenotype. We demonstrate that IDEPI achieves performance similar to or better than that of previously published approaches on four well-studied problems: finding the epitopes of broadly neutralizing antibodies (bNab), determining coreceptor tropism of the virus, identifying compartment-specific genetic signatures of the virus, and deducing drug-resistance associated mutations. The cross-platform Python source code (released under the GPL 3.0 license), documentation, issue tracking, and a pre-configured virtual machine for IDEPI can be found at https://github.com/veg/idepi.

Spatial rainfall data in open source environment

NASA Astrophysics Data System (ADS)

Schuurmans, Hanneke; Maarten Verbree, Jan; Leijnse, Hidde; van Heeringen, Klaas-Jan; Uijlenhoet, Remko; Bierkens, Marc; van de Giesen, Nick; Gooijer, Jan; van den Houten, Gert

2013-04-01

Since January 2013 The Netherlands have access to innovative high-quality rainfall data that is used for watermanagers. This product is innovative because of the following reasons. (i) The product is developed in a 'golden triangle' construction - corporation between government, business and research. (ii) Second the rainfall products are developed according to the open-source GPL license. The initiative comes from a group of water boards in the Netherlands that joined their forces to fund the development of a new rainfall product. Not only data from Dutch radar stations (as is currently done by the Dutch meteorological organization KNMI) is used but also data from radars in Germany and Belgium. After a radarcomposite is made, it is adjusted according to data from raingauges (ground truth). This results in 9 different rainfall products that give for each moment the best rainfall data. Specific knowledge is necessary to develop these kind of data. Therefore a pool of experts (KNMI, Deltares and 3 universities) participated in the development. The philosophy of the developers (being corporations) is that products like this should be developed in open source. This way knowledge is shared and the whole community is able to make suggestions for improvement. In our opinion this is the only way to make real progress in product development. Furthermore the financial resources of government organizations are optimized. More info (in Dutch): www.nationaleregenradar.nl

MDplot: Visualise Molecular Dynamics

PubMed Central

Margreitter, Christian; Oostenbrink, Chris

2017-01-01

The MDplot package provides plotting functions to allow for automated visualisation of molecular dynamics simulation output. It is especially useful in cases where the plot generation is rather tedious due to complex file formats or when a large number of plots are generated. The graphs that are supported range from those which are standard, such as RMsD/RMsF (root-mean-square deviation and root-mean-square fluctuation, respectively) to less standard, such as thermodynamic integration analysis and hydrogen bond monitoring over time. All told, they address many commonly used analyses. In this article, we set out the MDplot package′s functions, give examples of the function calls, and show the associated plots. Plotting and data parsing is separated in all cases, i.e. the respective functions can be used independently. Thus, data manipulation and the integration of additional file formats is fairly easy. Currently, the loading functions support GROMOS, GROMACS, and AMBER file formats. Moreover, we also provide a Bash interface that allows simple embedding of MDplot into Bash scripts as the final analysis step. Availability The package can be obtained in the latest major version from CRAN (https://cran.r-project.org/package=MDplot) or in the most recent version from the project′s GitHub page at https://github.com/MDplot/MDplot, where feedback is also most welcome. MDplot is published under the GPL-3 license. PMID:28845302

Cheetah: software for high-throughput reduction and analysis of serial femtosecond X-ray diffraction data

PubMed Central

Barty, Anton; Kirian, Richard A.; Maia, Filipe R. N. C.; Hantke, Max; Yoon, Chun Hong; White, Thomas A.; Chapman, Henry

2014-01-01

The emerging technique of serial X-ray diffraction, in which diffraction data are collected from samples flowing across a pulsed X-ray source at repetition rates of 100 Hz or higher, has necessitated the development of new software in order to handle the large data volumes produced. Sorting of data according to different criteria and rapid filtering of events to retain only diffraction patterns of interest results in significant reductions in data volume, thereby simplifying subsequent data analysis and management tasks. Meanwhile the generation of reduced data in the form of virtual powder patterns, radial stacks, histograms and other meta data creates data set summaries for analysis and overall experiment evaluation. Rapid data reduction early in the analysis pipeline is proving to be an essential first step in serial imaging experiments, prompting the authors to make the tool described in this article available to the general community. Originally developed for experiments at X-ray free-electron lasers, the software is based on a modular facility-independent library to promote portability between different experiments and is available under version 3 or later of the GNU General Public License. PMID:24904246

PsyToolkit: a software package for programming psychological experiments using Linux.

PubMed

Stoet, Gijsbert

2010-11-01

PsyToolkit is a set of software tools for programming psychological experiments on Linux computers. Given that PsyToolkit is freely available under the Gnu Public License, open source, and designed such that it can easily be modified and extended for individual needs, it is suitable not only for technically oriented Linux users, but also for students, researchers on small budgets, and universities in developing countries. The software includes a high-level scripting language, a library for the programming language C, and a questionnaire presenter. The software easily integrates with other open source tools, such as the statistical software package R. PsyToolkit is designed to work with external hardware (including IoLab and Cedrus response keyboards and two common digital input/output boards) and to support millisecond timing precision. Four in-depth examples explain the basic functionality of PsyToolkit. Example 1 demonstrates a stimulus-response compatibility experiment. Example 2 demonstrates a novel mouse-controlled visual search experiment. Example 3 shows how to control light emitting diodes using PsyToolkit, and Example 4 shows how to build a light-detection sensor. The last two examples explain the electronic hardware setup such that they can even be used with other software packages.

Automation of the 1.3-meter Robotically Controlled Telescope (RCT)

NASA Astrophysics Data System (ADS)

Gelderman, Richard; Treffers, Richard R.

2011-03-01

This poster describes the automation for the Robotically Controlled Telescope (RCT) Consortium of the 50-inch telescope at Kitt Peak National Observatory. Building upon the work of the previous contractor the telescope, dome and instrument were wired for totally autonomous (robotic) observations. The existing motors, encoders, limit switches and cables were connected to an open industrial panel that allows easy interconnection, troubleshooting and modifications. A sixteen axis Delta Tau Turbo PMAC controller is used to control all motors, encoders, flat field lights and many of the digital functions of the telescope. ADAM industrial I/O bricks are used for additional digital and analog I/O functions. Complex relay logic problems, such as the mirror cover opening sequence and the slit control, are managed using Allen Bradley Pico PLDs. Most of the low level software is written in C using the GNU compiler. The basic functionality uses an ASCII protocol communicating over Berkeley sockets. Early versions of this software were developed at U.C. Berkeley, for what was to become the Katzman Automatic Imaging Telescope (KAIT) at Lick Observatory. ASCII communications are useful for control, testing and easy to debug by looking at the log files; C-shell scripts are written to form more complex orchestrations.

Graphics interfaces and numerical simulations: Mexican Virtual Solar Observatory

NASA Astrophysics Data System (ADS)

Hernández, L.; González, A.; Salas, G.; Santillán, A.

2007-08-01

Preliminary results associated to the computational development and creation of the Mexican Virtual Solar Observatory (MVSO) are presented. Basically, the MVSO prototype consists of two parts: the first, related to observations that have been made during the past ten years at the Solar Observation Station (EOS) and at the Carl Sagan Observatory (OCS) of the Universidad de Sonora in Mexico. The second part is associated to the creation and manipulation of a database produced by numerical simulations related to solar phenomena, we are using the MHD ZEUS-3D code. The development of this prototype was made using mysql, apache, java and VSO 1.2. based GNU and `open source philosophy'. A graphic user interface (GUI) was created in order to make web-based, remote numerical simulations. For this purpose, Mono was used, because it is provides the necessary software to develop and run .NET client and server applications on Linux. Although this project is still under development, we hope to have access, by means of this portal, to other virtual solar observatories and to be able to count on a database created through numerical simulations or, given the case, perform simulations associated to solar phenomena.

FIMTrack: An open source tracking and locomotion analysis software for small animals.

PubMed

Risse, Benjamin; Berh, Dimitri; Otto, Nils; Klämbt, Christian; Jiang, Xiaoyi

2017-05-01

Imaging and analyzing the locomotion behavior of small animals such as Drosophila larvae or C. elegans worms has become an integral subject of biological research. In the past we have introduced FIM, a novel imaging system feasible to extract high contrast images. This system in combination with the associated tracking software FIMTrack is already used by many groups all over the world. However, so far there has not been an in-depth discussion of the technical aspects. Here we elaborate on the implementation details of FIMTrack and give an in-depth explanation of the used algorithms. Among others, the software offers several tracking strategies to cover a wide range of different model organisms, locomotion types, and camera properties. Furthermore, the software facilitates stimuli-based analysis in combination with built-in manual tracking and correction functionalities. All features are integrated in an easy-to-use graphical user interface. To demonstrate the potential of FIMTrack we provide an evaluation of its accuracy using manually labeled data. The source code is available under the GNU GPLv3 at https://github.com/i-git/FIMTrack and pre-compiled binaries for Windows and Mac are available at http://fim.uni-muenster.de.

Mixed Single/Double Precision in OpenIFS: A Detailed Study of Energy Savings, Scaling Effects, Architectural Effects, and Compilation Effects

NASA Astrophysics Data System (ADS)

Fagan, Mike; Dueben, Peter; Palem, Krishna; Carver, Glenn; Chantry, Matthew; Palmer, Tim; Schlacter, Jeremy

2017-04-01

It has been shown that a mixed precision approach that judiciously replaces double precision with single precision calculations can speed-up global simulations. In particular, a mixed precision variation of the Integrated Forecast System (IFS) of the European Centre for Medium-Range Weather Forecasts (ECMWF) showed virtually the same quality model results as the standard double precision version (Vana et al., Single precision in weather forecasting models: An evaluation with the IFS, Monthly Weather Review, in print). In this study, we perform detailed measurements of savings in computing time and energy using a mixed precision variation of the -OpenIFS- model. The mixed precision variation of OpenIFS is analogous to the IFS variation used in Vana et al. We (1) present results for energy measurements for simulations in single and double precision using Intel's RAPL technology, (2) conduct a -scaling- study to quantify the effects that increasing model resolution has on both energy dissipation and computing cycles, (3) analyze the differences between single core and multicore processing, and (4) compare the effects of different compiler technologies on the mixed precision OpenIFS code. In particular, we compare intel icc/ifort with gnu gcc/gfortran.

Global gene expression analysis by combinatorial optimization.

PubMed

Ameur, Adam; Aurell, Erik; Carlsson, Mats; Westholm, Jakub Orzechowski

2004-01-01

Generally, there is a trade-off between methods of gene expression analysis that are precise but labor-intensive, e.g. RT-PCR, and methods that scale up to global coverage but are not quite as quantitative, e.g. microarrays. In the present paper, we show how how a known method of gene expression profiling (K. Kato, Nucleic Acids Res. 23, 3685-3690 (1995)), which relies on a fairly small number of steps, can be turned into a global gene expression measurement by advanced data post-processing, with potentially little loss of accuracy. Post-processing here entails solving an ancillary combinatorial optimization problem. Validation is performed on in silico experiments generated from the FANTOM data base of full-length mouse cDNA. We present two variants of the method. One uses state-of-the-art commercial software for solving problems of this kind, the other a code developed by us specifically for this purpose, released in the public domain under GPL license.

VisualCNA: a GUI for interactive constraint network analysis and protein engineering for improving thermostability.

PubMed

Rathi, Prakash Chandra; Mulnaes, Daniel; Gohlke, Holger

2015-07-15

Constraint network analysis (CNA) is a graph theory-based rigidity analysis approach for linking a biomolecule's structure, flexibility, (thermo)stability and function. Results from CNA are highly information-rich and require intuitive, synchronized and interactive visualization for a comprehensive analysis. We developed VisualCNA, an easy-to-use PyMOL plug-in that allows setup of CNA runs and analysis of CNA results linking plots with molecular graphics representations. From a practical viewpoint, the most striking feature of VisualCNA is that it facilitates interactive protein engineering aimed at improving thermostability. VisualCNA and its dependencies (CNA and FIRST software) are available free of charge under GPL and academic licenses, respectively. VisualCNA and CNA are available at http://cpclab.uni-duesseldorf.de/software; FIRST is available at http://flexweb.asu.edu. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

CompariMotif: quick and easy comparisons of sequence motifs.

PubMed

Edwards, Richard J; Davey, Norman E; Shields, Denis C

2008-05-15

CompariMotif is a novel tool for making motif-motif comparisons, identifying and describing similarities between regular expression motifs. CompariMotif can identify a number of different relationships between motifs, including exact matches, variants of degenerate motifs and complex overlapping motifs. Motif relationships are scored using shared information content, allowing the best matches to be easily identified in large comparisons. Many input and search options are available, enabling a list of motifs to be compared to itself (to identify recurring motifs) or to datasets of known motifs. CompariMotif can be run online at http://bioware.ucd.ie/ and is freely available for academic use as a set of open source Python modules under a GNU General Public License from http://bioinformatics.ucd.ie/shields/software/comparimotif/