[Computer diagnosis of traumatic impact by hepatic lesion].

PubMed

Kimbar, V I; Sevankeev, V V

2007-01-01

A method of computer-assisted diagnosis of traumatic affection by liver damage (HEPAR-test program) is described. The program is based on calculated diagnostic coefficients using Bayes' probability method with Wald's recognition procedure.

The feasibility of using computer graphics in environmental evaluations : interim report, documenting historic site locations using computer graphics.

DOT National Transportation Integrated Search

1981-01-01

This report describes a method for locating historic site information using a computer graphics program. If adopted for use by the Virginia Department of Highways and Transportation, this method should significantly reduce the time now required to de...

A Monte Carlo study of Weibull reliability analysis for space shuttle main engine components

NASA Technical Reports Server (NTRS)

Abernethy, K.

1986-01-01

The incorporation of a number of additional capabilities into an existing Weibull analysis computer program and the results of Monte Carlo computer simulation study to evaluate the usefulness of the Weibull methods using samples with a very small number of failures and extensive censoring are discussed. Since the censoring mechanism inherent in the Space Shuttle Main Engine (SSME) data is hard to analyze, it was decided to use a random censoring model, generating censoring times from a uniform probability distribution. Some of the statistical techniques and computer programs that are used in the SSME Weibull analysis are described. The methods documented in were supplemented by adding computer calculations of approximate (using iteractive methods) confidence intervals for several parameters of interest. These calculations are based on a likelihood ratio statistic which is asymptotically a chisquared statistic with one degree of freedom. The assumptions built into the computer simulations are described. The simulation program and the techniques used in it are described there also. Simulation results are tabulated for various combinations of Weibull shape parameters and the numbers of failures in the samples.

The Helicopter Antenna Radiation Prediction Code (HARP)

NASA Technical Reports Server (NTRS)

Klevenow, F. T.; Lynch, B. G.; Newman, E. H.; Rojas, R. G.; Scheick, J. T.; Shamansky, H. T.; Sze, K. Y.

1990-01-01

The first nine months effort in the development of a user oriented computer code, referred to as the HARP code, for analyzing the radiation from helicopter antennas is described. The HARP code uses modern computer graphics to aid in the description and display of the helicopter geometry. At low frequencies the helicopter is modeled by polygonal plates, and the method of moments is used to compute the desired patterns. At high frequencies the helicopter is modeled by a composite ellipsoid and flat plates, and computations are made using the geometrical theory of diffraction. The HARP code will provide a user friendly interface, employing modern computer graphics, to aid the user to describe the helicopter geometry, select the method of computation, construct the desired high or low frequency model, and display the results.

Re-Computation of Numerical Results Contained in NACA Report No. 496

NASA Technical Reports Server (NTRS)

Perry, Boyd, III

2015-01-01

An extensive examination of NACA Report No. 496 (NACA 496), "General Theory of Aerodynamic Instability and the Mechanism of Flutter," by Theodore Theodorsen, is described. The examination included checking equations and solution methods and re-computing interim quantities and all numerical examples in NACA 496. The checks revealed that NACA 496 contains computational shortcuts (time- and effort-saving devices for engineers of the time) and clever artifices (employed in its solution methods), but, unfortunately, also contains numerous tripping points (aspects of NACA 496 that have the potential to cause confusion) and some errors. The re-computations were performed employing the methods and procedures described in NACA 496, but using modern computational tools. With some exceptions, the magnitudes and trends of the original results were in fair-to-very-good agreement with the re-computed results. The exceptions included what are speculated to be computational errors in the original in some instances and transcription errors in the original in others. Independent flutter calculations were performed and, in all cases, including those where the original and re-computed results differed significantly, were in excellent agreement with the re-computed results. Appendix A contains NACA 496; Appendix B contains a Matlab(Reistered) program that performs the re-computation of results; Appendix C presents three alternate solution methods, with examples, for the two-degree-of-freedom solution method of NACA 496; Appendix D contains the three-degree-of-freedom solution method (outlined in NACA 496 but never implemented), with examples.

Bring the "Real World" into the Classroom.

ERIC Educational Resources Information Center

Perkins, Joyce

1991-01-01

Discusses one teacher's methods for familiarizing vocational education students in a business computer applications class with computers. Describes a Christmas project in which the students became Santa's elves to elementary children in the telecommunications community. Describes the project's expansion into an overseas communications service…

Computational composite mechanics for aerospace propulsion structures

NASA Technical Reports Server (NTRS)

Chamis, C. C.

1986-01-01

Specialty methods are presented for the computational simulation of specific composite behavior. These methods encompass all aspects of composite mechanics, impact, progressive fracture and component specific simulation. Some of these methods are structured to computationally simulate, in parallel, the composite behavior and history from the initial fabrication through several missions and even to fracture. Select methods and typical results obtained from such simulations are described in detail in order to demonstrate the effectiveness of computationally simulating (1) complex composite structural behavior in general and (2) specific aerospace propulsion structural components in particular.

Computational composite mechanics for aerospace propulsion structures

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

1987-01-01

Specialty methods are presented for the computational simulation of specific composite behavior. These methods encompass all aspects of composite mechanics, impact, progressive fracture and component specific simulation. Some of these methods are structured to computationally simulate, in parallel, the composite behavior and history from the initial frabrication through several missions and even to fracture. Select methods and typical results obtained from such simulations are described in detail in order to demonstrate the effectiveness of computationally simulating: (1) complex composite structural behavior in general, and (2) specific aerospace propulsion structural components in particular.

The use of National Weather Service Data to Compute the Dose to the MEOI.

PubMed

Vickers, Linda

2018-05-01

The Turner method is the "benchmark method" for computing the stability class that is used to compute the X/Q (s m). The Turner method should be used to ascertain the validity of X/Q results determined by other methods. This paper used site-specific meteorological data obtained from the National Weather Service. The Turner method described herein is simple, quick, accurate, and transparent because all of the data, calculations, and results are visible for verification and validation with published literature.

Improved Adjoint-Operator Learning For A Neural Network

NASA Technical Reports Server (NTRS)

Toomarian, Nikzad; Barhen, Jacob

1995-01-01

Improved method of adjoint-operator learning reduces amount of computation and associated computational memory needed to make electronic neural network learn temporally varying pattern (e.g., to recognize moving object in image) in real time. Method extension of method described in "Adjoint-Operator Learning for a Neural Network" (NPO-18352).

A Computer Program for Solving a Set of Conditional Maximum Likelihood Equations Arising in the Rasch Model for Questionnaires.

ERIC Educational Resources Information Center

Andersen, Erling B.

A computer program for solving the conditional likelihood equations arising in the Rasch model for questionnaires is described. The estimation method and the computational problems involved are described in a previous research report by Andersen, but a summary of those results are given in two sections of this paper. A working example is also…

Computational Physics.

ERIC Educational Resources Information Center

Borcherds, P. H.

1986-01-01

Describes an optional course in "computational physics" offered at the University of Birmingham. Includes an introduction to numerical methods and presents exercises involving fast-Fourier transforms, non-linear least-squares, Monte Carlo methods, and the three-body problem. Recommends adding laboratory work into the course in the…

Formalisms for user interface specification and design

NASA Technical Reports Server (NTRS)

Auernheimer, Brent J.

1989-01-01

The application of formal methods to the specification and design of human-computer interfaces is described. A broad outline of human-computer interface problems, a description of the field of cognitive engineering and two relevant research results, the appropriateness of formal specification techniques, and potential NASA application areas are described.

A Graphical Approach to Quantitative Structural Geology.

ERIC Educational Resources Information Center

De Paor, Declan G.

1986-01-01

Describes how computer graphic methods can be used in teaching structural geology. Describes the design of a graphics workstation for the Apple microcomputer. Includes a listing of commands used with software to plot structures in a digitized form. Argues for the establishment of computer laboratories for structural geology classes. (TW)

Method for transferring data from an unsecured computer to a secured computer

DOEpatents

Nilsen, Curt A.

1997-01-01

A method is described for transferring data from an unsecured computer to a secured computer. The method includes transmitting the data and then receiving the data. Next, the data is retransmitted and rereceived. Then, it is determined if errors were introduced when the data was transmitted by the unsecured computer or received by the secured computer. Similarly, it is determined if errors were introduced when the data was retransmitted by the unsecured computer or rereceived by the secured computer. A warning signal is emitted from a warning device coupled to the secured computer if (i) an error was introduced when the data was transmitted or received, and (ii) an error was introduced when the data was retransmitted or rereceived.

Simulation of Nuclear Reactor Kinetics by the Monte Carlo Method

NASA Astrophysics Data System (ADS)

Gomin, E. A.; Davidenko, V. D.; Zinchenko, A. S.; Kharchenko, I. K.

2017-12-01

The KIR computer code intended for calculations of nuclear reactor kinetics using the Monte Carlo method is described. The algorithm implemented in the code is described in detail. Some results of test calculations are given.

Soil structure characterized using computed tomographic images

Treesearch

Zhanqi Cheng; Stephen H. Anderson; Clark J. Gantzer; J. W. Van Sambeek

2003-01-01

Fractal analysis of soil structure is a relatively new method for quantifying the effects of management systems on soil properties and quality. The objective of this work was to explore several methods of studying images to describe and quantify structure of soils under forest management. This research uses computed tomography and a topological method called Multiple...

Large-scale structural analysis: The structural analyst, the CSM Testbed and the NAS System

NASA Technical Reports Server (NTRS)

Knight, Norman F., Jr.; Mccleary, Susan L.; Macy, Steven C.; Aminpour, Mohammad A.

1989-01-01

The Computational Structural Mechanics (CSM) activity is developing advanced structural analysis and computational methods that exploit high-performance computers. Methods are developed in the framework of the CSM testbed software system and applied to representative complex structural analysis problems from the aerospace industry. An overview of the CSM testbed methods development environment is presented and some numerical methods developed on a CRAY-2 are described. Selected application studies performed on the NAS CRAY-2 are also summarized.

A SINDA thermal model using CAD/CAE technologies

NASA Technical Reports Server (NTRS)

Rodriguez, Jose A.; Spencer, Steve

1992-01-01

The approach to thermal analysis described by this paper is a technique that incorporates Computer Aided Design (CAD) and Computer Aided Engineering (CAE) to develop a thermal model that has the advantages of Finite Element Methods (FEM) without abandoning the unique advantages of Finite Difference Methods (FDM) in the analysis of thermal systems. The incorporation of existing CAD geometry, the powerful use of a pre and post processor and the ability to do interdisciplinary analysis, will be described.

Aeroelastic analysis of bridge girder section using computer modeling

DOT National Transportation Integrated Search

2001-05-01

This report describes the numerical simulation of wind flow around bridges using the Finite Element Method (FEM) and the principles of Computational Fluid Dynamics (CFD) and Computational Structural Dynamics (CSD). Since, the suspension bridges are p...

Simulation and visualization of face seal motion stability by means of computer generated movies

NASA Technical Reports Server (NTRS)

Etsion, I.; Auer, B. M.

1980-01-01

A computer aided design method for mechanical face seals is described. Based on computer simulation, the actual motion of the flexibly mounted element of the seal can be visualized. This is achieved by solving the equations of motion of this element, calculating the displacements in its various degrees of freedom vs. time, and displaying the transient behavior in the form of a motion picture. Incorporating such a method in the design phase allows one to detect instabilities and to correct undesirable behavior of the seal. A theoretical background is presented. Details of the motion display technique are described, and the usefulness of the method is demonstrated by an example of a noncontacting conical face seal.

Simulation and visualization of face seal motion stability by means of computer generated movies

NASA Technical Reports Server (NTRS)

Etsion, I.; Auer, B. M.

1981-01-01

A computer aided design method for mechanical face seals is described. Based on computer simulation, the actual motion of the flexibly mounted element of the seal can be visualized. This is achieved by solving the equations of motion of this element, calculating the displacements in its various degrees of freedom vs. time, and displaying the transient behavior in the form of a motion picture. Incorporating such a method in the design phase allows one to detect instabilities and to correct undesirable behavior of the seal. A theoretical background is presented. Details of the motion display technique are described, and the usefulness of the method is demonstrated by an example of a noncontacting conical face seal.

Developing a multimodal biometric authentication system using soft computing methods.

PubMed

Malcangi, Mario

2015-01-01

Robust personal authentication is becoming ever more important in computer-based applications. Among a variety of methods, biometric offers several advantages, mainly in embedded system applications. Hard and soft multi-biometric, combined with hard and soft computing methods, can be applied to improve the personal authentication process and to generalize the applicability. This chapter describes the embedded implementation of a multi-biometric (voiceprint and fingerprint) multimodal identification system based on hard computing methods (DSP) for feature extraction and matching, an artificial neural network (ANN) for soft feature pattern matching, and a fuzzy logic engine (FLE) for data fusion and decision.

A vectorized Lanczos eigensolver for high-performance computers

NASA Technical Reports Server (NTRS)

Bostic, Susan W.

1990-01-01

The computational strategies used to implement a Lanczos-based-method eigensolver on the latest generation of supercomputers are described. Several examples of structural vibration and buckling problems are presented that show the effects of using optimization techniques to increase the vectorization of the computational steps. The data storage and access schemes and the tools and strategies that best exploit the computer resources are presented. The method is implemented on the Convex C220, the Cray 2, and the Cray Y-MP computers. Results show that very good computation rates are achieved for the most computationally intensive steps of the Lanczos algorithm and that the Lanczos algorithm is many times faster than other methods extensively used in the past.

The solution of linear systems of equations with a structural analysis code on the NAS CRAY-2

NASA Technical Reports Server (NTRS)

Poole, Eugene L.; Overman, Andrea L.

1988-01-01

Two methods for solving linear systems of equations on the NAS Cray-2 are described. One is a direct method; the other is an iterative method. Both methods exploit the architecture of the Cray-2, particularly the vectorization, and are aimed at structural analysis applications. To demonstrate and evaluate the methods, they were installed in a finite element structural analysis code denoted the Computational Structural Mechanics (CSM) Testbed. A description of the techniques used to integrate the two solvers into the Testbed is given. Storage schemes, memory requirements, operation counts, and reformatting procedures are discussed. Finally, results from the new methods are compared with results from the initial Testbed sparse Choleski equation solver for three structural analysis problems. The new direct solvers described achieve the highest computational rates of the methods compared. The new iterative methods are not able to achieve as high computation rates as the vectorized direct solvers but are best for well conditioned problems which require fewer iterations to converge to the solution.

Theoretical and experimental study of a new method for prediction of profile drag of airfoil sections

NASA Technical Reports Server (NTRS)

Goradia, S. H.; Lilley, D. E.

1975-01-01

Theoretical and experimental studies are described which were conducted for the purpose of developing a new generalized method for the prediction of profile drag of single component airfoil sections with sharp trailing edges. This method aims at solution for the flow in the wake from the airfoil trailing edge to the large distance in the downstream direction; the profile drag of the given airfoil section can then easily be obtained from the momentum balance once the shape of velocity profile at a large distance from the airfoil trailing edge has been computed. Computer program subroutines have been developed for the computation of the profile drag and flow in the airfoil wake on CDC6600 computer. The required inputs to the computer program consist of free stream conditions and the characteristics of the boundary layers at the airfoil trailing edge or at the point of incipient separation in the neighborhood of airfoil trailing edge. The method described is quite generalized and hence can be extended to the solution of the profile drag for multi-component airfoil sections.

GRUMFOIL: A computer code for the viscous transonic flow over airfoils

NASA Technical Reports Server (NTRS)

Mead, H. R.; Melnik, R. E.

1985-01-01

A user's manual which describes the operation of the computer program, GRUMFOIL is presented. The program computes the viscous transonic flow over two dimensional airfoils using a boundary layer type viscid-inviscid interaction approach. The inviscid solution is obtained by a multigrid method for the full potential equation. The boundary layer solution is based on integral entrainment methods.

The Ins and Outs of DNA Fingerprinting the Infectious Fungi

PubMed Central

Soll, David R.

2000-01-01

DNA fingerprinting methods have evolved as major tools in fungal epidemiology. However, no single method has emerged as the method of choice, and some methods perform better than others at different levels of resolution. In this review, requirements for an effective DNA fingerprinting method are proposed and procedures are described for testing the efficacy of a method. In light of the proposed requirements, the most common methods now being used to DNA fingerprint the infectious fungi are described and assessed. These methods include restriction fragment length polymorphisms (RFLP), RFLP with hybridization probes, randomly amplified polymorphic DNA and other PCR-based methods, electrophoretic karyotyping, and sequencing-based methods. Procedures for computing similarity coefficients, generating phylogenetic trees, and testing the stability of clusters are then described. To facilitate the analysis of DNA fingerprinting data, computer-assisted methods are described. Finally, the problems inherent in the collection of test and control isolates are considered, and DNA fingerprinting studies of strain maintenance during persistent or recurrent infections, microevolution in infecting strains, and the origin of nosocomial infections are assessed in light of the preceding discussion of the ins and outs of DNA fingerprinting. The intent of this review is to generate an awareness of the need to verify the efficacy of each DNA fingerprinting method for the level of genetic relatedness necessary to answer the epidemiological question posed, to use quantitative methods to analyze DNA fingerprint data, to use computer-assisted DNA fingerprint analysis systems to analyze data, and to file data in a form that can be used in the future for retrospective and comparative studies. PMID:10756003

Methods and computer program documentation for determining anisotropic transmissivity tensor components of two-dimensional ground-water flow

USGS Publications Warehouse

Maslia, M.L.; Randolph, R.B.

1986-01-01

The theory of anisotropic aquifer hydraulic properties and a computer program, written in Fortran 77, developed to compute the components of the anisotropic transmissivity tensor of two-dimensional groundwater flow are described. To determine the tensor components using one pumping well and three observation wells, the type-curve and straight-line approximation methods are developed. These methods are based on the equation of drawdown developed for two-dimensional nonsteady flow in an infinite anisotropic aquifer. To determine tensor components using more than three observation wells, a weighted least squares optimization procedure is described for use with the type-curve and straight-line approximation methods. The computer program described in this report allows the type-curve, straight-line approximation, and weighted least squares optimization methods to be used in conjunction with data from observation and pumping wells. Three example applications using the computer program and field data gathered during geohydrologic investigations at a site near Dawsonville, Georgia , are provided to illustrate the use of the computer program. The example applications demonstrate the use of the type-curve method using three observation wells, the weighted least squares optimization method using eight observation wells and equal weighting, and the weighted least squares optimization method using eight observation wells and unequal weighting. Results obtained using the computer program indicate major transmissivity in the range of 347-296 sq ft/day, minor transmissivity in the range of 139-99 sq ft/day, aquifer anisotropy in the range of 3.54 to 2.14, principal direction of flow in the range of N. 45.9 degrees E. to N. 58.7 degrees E., and storage coefficient in the range of 0.0063 to 0.0037. The numerical results are in good agreement with field data gathered on the weathered crystalline rocks underlying the investigation site. Supplemental material provides definitions of variables, data requirements and corresponding formats, input data and output results for the example applications, and a listing of the Fortran 77 computer code. (Author 's abstract)

Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build

NASA Astrophysics Data System (ADS)

Schwegler, Eric; Challacombe, Matt; Head-Gordon, Martin

1997-06-01

A new linear scaling method for computation of the Cartesian Gaussian-based Hartree-Fock exchange matrix is described, which employs a method numerically equivalent to standard direct SCF, and which does not enforce locality of the density matrix. With a previously described method for computing the Coulomb matrix [J. Chem. Phys. 106, 5526 (1997)], linear scaling incremental Fock builds are demonstrated for the first time. Microhartree accuracy and linear scaling are achieved for restricted Hartree-Fock calculations on sequences of water clusters and polyglycine α-helices with the 3-21G and 6-31G basis sets. Eightfold speedups are found relative to our previous method. For systems with a small ionization potential, such as graphitic sheets, the method naturally reverts to the expected quadratic behavior. Also, benchmark 3-21G calculations attaining microhartree accuracy are reported for the P53 tetramerization monomer involving 698 atoms and 3836 basis functions.

Propagation of Computational Uncertainty Using the Modern Design of Experiments

NASA Technical Reports Server (NTRS)

DeLoach, Richard

2007-01-01

This paper describes the use of formally designed experiments to aid in the error analysis of a computational experiment. A method is described by which the underlying code is approximated with relatively low-order polynomial graduating functions represented by truncated Taylor series approximations to the true underlying response function. A resource-minimal approach is outlined by which such graduating functions can be estimated from a minimum number of case runs of the underlying computational code. Certain practical considerations are discussed, including ways and means of coping with high-order response functions. The distributional properties of prediction residuals are presented and discussed. A practical method is presented for quantifying that component of the prediction uncertainty of a computational code that can be attributed to imperfect knowledge of independent variable levels. This method is illustrated with a recent assessment of uncertainty in computational estimates of Space Shuttle thermal and structural reentry loads attributable to ice and foam debris impact on ascent.

Computer programs to assist in high resolution thermal denaturation and circular dichroism studies on nucleic acids

PubMed Central

Goodman, Thomas C.; Hardies, Stephen C.; Cortez, Carlos; Hillen, Wolfgang

1981-01-01

Computer programs are described that direct the collection, processing, and graphical display of numerical data obtained from high resolution thermal denaturation (1-3) and circular dichroism (4) studies. Besides these specific applications, the programs may also be useful, either directly or as programming models, in other types of spectrophotometric studies employing computers, programming languages, or instruments similar to those described here (see Materials and Methods). PMID:7335498

Methods of Stress Calculation in Rotating Disks

NASA Technical Reports Server (NTRS)

Tumarkin, S.

1944-01-01

The paper describes nethods of computing the stresses in disks of a given profile as well as methods of choosing the disk profiles for a given stress distribution for turhines, turbo blowers, and so forth. A new method of in tegrating the differential equations of Stodola leads to a simplification of the computation for disks of hyperbolic profile.

Computer Simulation as an Aid for Management of an Information System.

ERIC Educational Resources Information Center

Simmonds, W. H.; And Others

The aim of this study was to develop methods, based upon computer simulation, of designing information systems and illustrate the use of these methods by application to an information service. The method developed is based upon Monte Carlo and discrete event simulation techniques and is described in an earlier report - Sira report R412 Organizing…

Learning Experiences in Medical Education.

ERIC Educational Resources Information Center

Leggat, Peter A.

2000-01-01

Discusses the learning experience from both traditional and computer-assisted instructional methods. Describes the environments in which these methods are effective. Focuses on learning experiences in medical education and describes educational strategies, particularly the 'SPICES' model. Discusses the importance of mentoring in the psychosocial…

HyperCard to SPSS: improving data integrity.

PubMed

Gostel, R

1993-01-01

This article describes a database design that captures responses in a HyperCard stack and moves the data to SPSS for the Macintosh without the need to rekey data. Pregnant women used an interactive computer application with a touch screen to answer questions and receive educational information about fetal alcohol syndrome. A database design was created to capture survey responses through interaction with a computer by a sample of prenatal women during formative evaluation trials. The author does not compare this method of data collection to other methods. This article simply describes the method of data collection as a useful research tool.

Statistical energy analysis computer program, user's guide

NASA Technical Reports Server (NTRS)

Trudell, R. W.; Yano, L. I.

1981-01-01

A high frequency random vibration analysis, (statistical energy analysis (SEA) method) is examined. The SEA method accomplishes high frequency prediction of arbitrary structural configurations. A general SEA computer program is described. A summary of SEA theory, example problems of SEA program application, and complete program listing are presented.

Computational Electromagnetic Modeling of SansEC(Trade Mark) Sensors

NASA Technical Reports Server (NTRS)

Smith, Laura J.; Dudley, Kenneth L.; Szatkowski, George N.

2011-01-01

This paper describes the preliminary effort to apply computational design tools to aid in the development of an electromagnetic SansEC resonant sensor composite materials damage detection system. The computational methods and models employed on this research problem will evolve in complexity over time and will lead to the development of new computational methods and experimental sensor systems that demonstrate the capability to detect, diagnose, and monitor the damage of composite materials and structures on aerospace vehicles.

Universal quantum gates for Single Cooper Pair Box based quantum computing

NASA Technical Reports Server (NTRS)

Echternach, P.; Williams, C. P.; Dultz, S. C.; Braunstein, S.; Dowling, J. P.

2000-01-01

We describe a method for achieving arbitrary 1-qubit gates and controlled-NOT gates within the context of the Single Cooper Pair Box (SCB) approach to quantum computing. Such gates are sufficient to support universal quantum computation.

Viscous wing theory development. Volume 2: GRUMWING computer program user's manual

NASA Technical Reports Server (NTRS)

Chow, R. R.; Ogilvie, P. L.

1986-01-01

This report is a user's manual which describes the operation of the computer program, GRUMWING. The program computes the viscous transonic flow over three-dimensional wings using a boundary layer type viscid-inviscid interaction approach. The inviscid solution is obtained by an approximate factorization (AFZ)method for the full potential equation. The boundary layer solution is based on integral entrainment methods.

A distributed computing environment with support for constraint-based task scheduling and scientific experimentation

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

Ahrens, J.P.; Shapiro, L.G.; Tanimoto, S.L.

1997-04-01

This paper describes a computing environment which supports computer-based scientific research work. Key features include support for automatic distributed scheduling and execution and computer-based scientific experimentation. A new flexible and extensible scheduling technique that is responsive to a user`s scheduling constraints, such as the ordering of program results and the specification of task assignments and processor utilization levels, is presented. An easy-to-use constraint language for specifying scheduling constraints, based on the relational database query language SQL, is described along with a search-based algorithm for fulfilling these constraints. A set of performance studies show that the environment can schedule and executemore » program graphs on a network of workstations as the user requests. A method for automatically generating computer-based scientific experiments is described. Experiments provide a concise method of specifying a large collection of parameterized program executions. The environment achieved significant speedups when executing experiments; for a large collection of scientific experiments an average speedup of 3.4 on an average of 5.5 scheduled processors was obtained.« less

Facilitating arrhythmia simulation: the method of quantitative cellular automata modeling and parallel running

PubMed Central

Zhu, Hao; Sun, Yan; Rajagopal, Gunaretnam; Mondry, Adrian; Dhar, Pawan

2004-01-01

Background Many arrhythmias are triggered by abnormal electrical activity at the ionic channel and cell level, and then evolve spatio-temporally within the heart. To understand arrhythmias better and to diagnose them more precisely by their ECG waveforms, a whole-heart model is required to explore the association between the massively parallel activities at the channel/cell level and the integrative electrophysiological phenomena at organ level. Methods We have developed a method to build large-scale electrophysiological models by using extended cellular automata, and to run such models on a cluster of shared memory machines. We describe here the method, including the extension of a language-based cellular automaton to implement quantitative computing, the building of a whole-heart model with Visible Human Project data, the parallelization of the model on a cluster of shared memory computers with OpenMP and MPI hybrid programming, and a simulation algorithm that links cellular activity with the ECG. Results We demonstrate that electrical activities at channel, cell, and organ levels can be traced and captured conveniently in our extended cellular automaton system. Examples of some ECG waveforms simulated with a 2-D slice are given to support the ECG simulation algorithm. A performance evaluation of the 3-D model on a four-node cluster is also given. Conclusions Quantitative multicellular modeling with extended cellular automata is a highly efficient and widely applicable method to weave experimental data at different levels into computational models. This process can be used to investigate complex and collective biological activities that can be described neither by their governing differentiation equations nor by discrete parallel computation. Transparent cluster computing is a convenient and effective method to make time-consuming simulation feasible. Arrhythmias, as a typical case, can be effectively simulated with the methods described. PMID:15339335

The identification of the variation of atherosclerosis plaques by invasive and non-invasive methods

NASA Technical Reports Server (NTRS)

Selzer, R. H.; Blankenhorn, D. H.

1982-01-01

Computer-enhanced visualization of coronary arteries and lesions within them is discussed, comparing invasive and noninvasive methods. Trial design factors in computer lesions assessment are briefly discussed, and the use of the computer edge-tracking technique in that assessment is described. The results of a small pilot study conducted on serial cineangiograms of men with premature atherosclerosis are presented. A canine study to determine the feasibility of quantifying atherosclerosis from intravenous carotid angiograms is discussed. Comparative error for arterial and venous injection in the canines is determined, and the mode of processing the films to achieve better visualization is described. The application of the computer edge-tracking technique to an ultrasound image of the human carotid artery is also shown and briefly discussed.

A SCILAB Program for Computing General-Relativistic Models of Rotating Neutron Stars by Implementing Hartle's Perturbation Method

NASA Astrophysics Data System (ADS)

Papasotiriou, P. J.; Geroyannis, V. S.

We implement Hartle's perturbation method to the computation of relativistic rigidly rotating neutron star models. The program has been written in SCILAB (© INRIA ENPC), a matrix-oriented high-level programming language. The numerical method is described in very detail and is applied to many models in slow or fast rotation. We show that, although the method is perturbative, it gives accurate results for all practical purposes and it should prove an efficient tool for computing rapidly rotating pulsars.

Design of k-Space Channel Combination Kernels and Integration with Parallel Imaging

PubMed Central

Beatty, Philip J.; Chang, Shaorong; Holmes, James H.; Wang, Kang; Brau, Anja C. S.; Reeder, Scott B.; Brittain, Jean H.

2014-01-01

Purpose In this work, a new method is described for producing local k-space channel combination kernels using a small amount of low-resolution multichannel calibration data. Additionally, this work describes how these channel combination kernels can be combined with local k-space unaliasing kernels produced by the calibration phase of parallel imaging methods such as GRAPPA, PARS and ARC. Methods Experiments were conducted to evaluate both the image quality and computational efficiency of the proposed method compared to a channel-by-channel parallel imaging approach with image-space sum-of-squares channel combination. Results Results indicate comparable image quality overall, with some very minor differences seen in reduced field-of-view imaging. It was demonstrated that this method enables a speed up in computation time on the order of 3–16X for 32-channel data sets. Conclusion The proposed method enables high quality channel combination to occur earlier in the reconstruction pipeline, reducing computational and memory requirements for image reconstruction. PMID:23943602

A COMPUTATIONALLY EFFICIENT HYBRID APPROACH FOR DYNAMIC GAS/AEROSOL TRANSFER IN AIR QUALITY MODELS. (R826371C005)

EPA Science Inventory

Dynamic mass transfer methods have been developed to better describe the interaction of the aerosol population with semi-volatile species such as nitrate, ammonia, and chloride. Unfortunately, these dynamic methods are computationally expensive. Assumptions are often made to r...

The Location of Sources of Human Computer Processed Cerebral Potentials for the Automated Assessment of Visual Field Impairment

PubMed Central

Leisman, Gerald; Ashkenazi, Maureen

1979-01-01

Objective psychophysical techniques for investigating visual fields are described. The paper concerns methods for the collection and analysis of evoked potentials using a small laboratory computer and provides efficient methods for obtaining information about the conduction pathways of the visual system.

Using a Computer Simulation To Teach Science Process Skills to College Biology and Elementary Education Majors.

ERIC Educational Resources Information Center

Lee, Aimee T.; Hairston, Rosalina V.; Thames, Rachel; Lawrence, Tonya; Herron, Sherry S.

2002-01-01

Describes the Lateblight computer simulation implemented in the general biology laboratory and science methods course for elementary teachers to reinforce the processes of science and allow students to engage, explore, explain, elaborate, and evaluate the methods of building concepts in science. (Author/KHR)

Techtalk: Telecommunications for Improving Developmental Education.

ERIC Educational Resources Information Center

Caverly, David C.; Broderick, Bill

1993-01-01

Explains how to access the Internet, discussing hardware and software considerations, connectivity, and types of access available to users. Describes the uses of electronic mail; TELNET, a method for remotely logging onto another computer; and anonymous File Transfer Protocol (FTP), a method for downloading files from a remote computer. (MAB)

Automatic finite element generators

NASA Technical Reports Server (NTRS)

Wang, P. S.

1984-01-01

The design and implementation of a software system for generating finite elements and related computations are described. Exact symbolic computational techniques are employed to derive strain-displacement matrices and element stiffness matrices. Methods for dealing with the excessive growth of symbolic expressions are discussed. Automatic FORTRAN code generation is described with emphasis on improving the efficiency of the resultant code.

Monte Carlo method for computing density of states and quench probability of potential energy and enthalpy landscapes.

PubMed

Mauro, John C; Loucks, Roger J; Balakrishnan, Jitendra; Raghavan, Srikanth

2007-05-21

The thermodynamics and kinetics of a many-body system can be described in terms of a potential energy landscape in multidimensional configuration space. The partition function of such a landscape can be written in terms of a density of states, which can be computed using a variety of Monte Carlo techniques. In this paper, a new self-consistent Monte Carlo method for computing density of states is described that uses importance sampling and a multiplicative update factor to achieve rapid convergence. The technique is then applied to compute the equilibrium quench probability of the various inherent structures (minima) in the landscape. The quench probability depends on both the potential energy of the inherent structure and the volume of its corresponding basin in configuration space. Finally, the methodology is extended to the isothermal-isobaric ensemble in order to compute inherent structure quench probabilities in an enthalpy landscape.

Path-Following Solutions Of Nonlinear Equations

NASA Technical Reports Server (NTRS)

Barger, Raymond L.; Walters, Robert W.

1989-01-01

Report describes some path-following techniques for solution of nonlinear equations and compares with other methods. Use of multipurpose techniques applicable at more than one stage of path-following computation results in system relatively simple to understand, program, and use. Comparison of techniques with method of parametric differentiation (MPD) reveals definite advantages for path-following methods. Emphasis in investigation on multiuse techniques being applied at more than one stage of path-following computation. Incorporation of multipurpose techniques results in concise computer code relatively simple to use.

Prediction of overall and blade-element performance for axial-flow pump configurations

NASA Technical Reports Server (NTRS)

Serovy, G. K.; Kavanagh, P.; Okiishi, T. H.; Miller, M. J.

1973-01-01

A method and a digital computer program for prediction of the distributions of fluid velocity and properties in axial flow pump configurations are described and evaluated. The method uses the blade-element flow model and an iterative numerical solution of the radial equilbrium and continuity conditions. Correlated experimental results are used to generate alternative methods for estimating blade-element turning and loss characteristics. Detailed descriptions of the computer program are included, with example input and typical computed results.

High-performance equation solvers and their impact on finite element analysis

NASA Technical Reports Server (NTRS)

Poole, Eugene L.; Knight, Norman F., Jr.; Davis, D. Dale, Jr.

1990-01-01

The role of equation solvers in modern structural analysis software is described. Direct and iterative equation solvers which exploit vectorization on modern high-performance computer systems are described and compared. The direct solvers are two Cholesky factorization methods. The first method utilizes a novel variable-band data storage format to achieve very high computation rates and the second method uses a sparse data storage format designed to reduce the number of operations. The iterative solvers are preconditioned conjugate gradient methods. Two different preconditioners are included; the first uses a diagonal matrix storage scheme to achieve high computation rates and the second requires a sparse data storage scheme and converges to the solution in fewer iterations that the first. The impact of using all of the equation solvers in a common structural analysis software system is demonstrated by solving several representative structural analysis problems.

High-performance equation solvers and their impact on finite element analysis

NASA Technical Reports Server (NTRS)

Poole, Eugene L.; Knight, Norman F., Jr.; Davis, D. D., Jr.

1992-01-01

The role of equation solvers in modern structural analysis software is described. Direct and iterative equation solvers which exploit vectorization on modern high-performance computer systems are described and compared. The direct solvers are two Cholesky factorization methods. The first method utilizes a novel variable-band data storage format to achieve very high computation rates and the second method uses a sparse data storage format designed to reduce the number od operations. The iterative solvers are preconditioned conjugate gradient methods. Two different preconditioners are included; the first uses a diagonal matrix storage scheme to achieve high computation rates and the second requires a sparse data storage scheme and converges to the solution in fewer iterations that the first. The impact of using all of the equation solvers in a common structural analysis software system is demonstrated by solving several representative structural analysis problems.

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

Slattery, Stuart R

ExaMPM is a mini-application for the Material Point Method (MPM) for studying the application of MPM to future exascale computing systems. MPM is a general method for computational mechanics and fluids and is used in a wide variety of science and engineering disciplines to study problems with large deformations, phase change, fracture, and other phenomena. ExaMPM provides a reference implementation of MPM as described in the 1994 work of Sulsky et.al. (Sulsky, Deborah, Zhen Chen, and Howard L. Schreyer. "A particle method for history-dependent materials." Computer methods in applied mechanics and engineering 118.1-2 (1994): 179-196.). The software can solve basicmore » MPM problems in solid mechanics using the original algorithm of Sulsky with explicit time integration, basic geometries, and free-slip and no-slip boundary conditions as described in the reference. ExaMPM is intended to be used as a starting point to design new parallel algorithms for the next generation of DOE supercomputers.« less

Teaching about Fractals.

ERIC Educational Resources Information Center

Willson, Stephen J.

1991-01-01

Described is a course designed to teach students about fractals using various teaching methods including the computer. Discussed are why the course drew students, prerequisites, clientele, textbook, grading, computer usage, and the syllabus. (KR)

Graphical Methods: A Review of Current Methods and Computer Hardware and Software. Technical Report No. 27.

ERIC Educational Resources Information Center

Bessey, Barbara L.; And Others

Graphical methods for displaying data, as well as available computer software and hardware, are reviewed. The authors have emphasized the types of graphs which are most relevant to the needs of the National Center for Education Statistics (NCES) and its readers. The following types of graphs are described: tabulations, stem-and-leaf displays,…

Commonsense System Pricing; Or, How Much Will that $1,200 Computer Really Cost?

ERIC Educational Resources Information Center

Crawford, Walt

1984-01-01

Three methods employed to price and sell computer equipment are discussed: computer pricing, hardware pricing, system pricing (system includes complete computer and support hardware system and relatively complete software package). Advantages of system pricing are detailed, the author's system is described, and 10 systems currently available are…

Runtime support and compilation methods for user-specified data distributions

NASA Technical Reports Server (NTRS)

Ponnusamy, Ravi; Saltz, Joel; Choudhury, Alok; Hwang, Yuan-Shin; Fox, Geoffrey

1993-01-01

This paper describes two new ideas by which an HPF compiler can deal with irregular computations effectively. The first mechanism invokes a user specified mapping procedure via a set of compiler directives. The directives allow use of program arrays to describe graph connectivity, spatial location of array elements, and computational load. The second mechanism is a simple conservative method that in many cases enables a compiler to recognize that it is possible to reuse previously computed information from inspectors (e.g. communication schedules, loop iteration partitions, information that associates off-processor data copies with on-processor buffer locations). We present performance results for these mechanisms from a Fortran 90D compiler implementation.

A computer program for calculating laminar and turbulent boundary layers for two-dimensional time-dependent flows

NASA Technical Reports Server (NTRS)

Cebeci, T.; Carr, L. W.

1978-01-01

A computer program is described which provides solutions of two dimensional equations appropriate to laminar and turbulent boundary layers for boundary conditions with an external flow which fluctuates in magnitude. The program is based on the numerical solution of the governing boundary layer equations by an efficient two point finite difference method. An eddy viscosity formulation was used to model the Reynolds shear stress term. The main features of the method are briefly described and instructions for the computer program with a listing are provided. Sample calculations to demonstrate its usage and capabilities for laminar and turbulent unsteady boundary layers with an external flow which fluctuated in magnitude are presented.

A computer solution for the dynamic load, lubricant film thickness, and surface temperatures in spiral-bevel gears

NASA Technical Reports Server (NTRS)

Chao, H. C.; Baxter, M.; Cheng, H. S.

1983-01-01

A computer method for determining the dynamic load between spiral bevel pinion and gear teeth contact along the path of contact is described. The dynamic load analysis governs both the surface temperature and film thickness. Computer methods for determining the surface temperature, and film thickness are presented along with results obtained for a pair of typical spiral bevel gears.

AI/OR computational model for integrating qualitative and quantitative design methods

NASA Technical Reports Server (NTRS)

Agogino, Alice M.; Bradley, Stephen R.; Cagan, Jonathan; Jain, Pramod; Michelena, Nestor

1990-01-01

A theoretical framework for integrating qualitative and numerical computational methods for optimally-directed design is described. The theory is presented as a computational model and features of implementations are summarized where appropriate. To demonstrate the versatility of the methodology we focus on four seemingly disparate aspects of the design process and their interaction: (1) conceptual design, (2) qualitative optimal design, (3) design innovation, and (4) numerical global optimization.

A simplified application of the method of operators to the calculation of disturbed motions of an airplane

NASA Technical Reports Server (NTRS)

Jones, Robert T

1937-01-01

A simplified treatment of the application of Heaviside's operational methods to problems of airplane dynamics is given. Certain graphical methods and logarithmic formulas that lessen the amount of computation involved are explained. The problem representing a gust disturbance or control manipulation is taken up and it is pointed out that in certain cases arbitrary control manipulations may be dealt with as though they imposed specific constraints on the airplane, thus avoiding the necessity of any integration. The application of the calculations described in the text is illustrated by several examples chosen to show the use of the methods and the practicability of the graphical and logarithmic computations described.

Understanding the effects of diffusion and relaxation in magnetic resonance imaging using computational modeling

NASA Astrophysics Data System (ADS)

Russell, Greg

The work described in this dissertation was motivated by a desire to better understand the cellular pathology of ischemic stroke. Two of the three bodies of research presented herein address and issue directly related to the investigation of ischemic stroke through the use of diffusion weighted magnetic resonance imaging (DWMRI) methods. The first topic concerns the development of a computationally efficient finite difference method, designed to evaluate the impact of microscopic tissue properties on the formation of DWMRI signal. For the second body of work, the effect of changing the intrinsic diffusion coefficient of a restricted sample on clinical DWMRI experiments is explored. The final body of work, while motivated by the desire to understand stroke, addresses the issue of acquiring large amounts of MRI data well suited for quantitative analysis in reduced scan time. In theory, the method could be used to generate quantitative parametric maps, including those depicting information gleaned through the use of DWMRI methods. Chapter 1 provides an introduction to several topics. A description of the use of DWMRI methods in the study of ischemic stroke is covered. An introduction to the fundamental physical principles at work in MRI is also provided. In this section the means by which magnetization is created in MRI experiments, how MRI signal is induced, as well as the influence of spin-spin and spin-lattice relaxation are discussed. Attention is also given to describing how MRI measurements can be sensitized to diffusion through the use of qualitative and quantitative descriptions of the process. Finally, the reader is given a brief introduction to the use of numerical methods for solving partial differential equations. In Chapters 2, 3 and 4, three related bodies of research are presented in terms of research papers. In Chapter 2, a novel computational method is described. The method reduces the computation resources required to simulate DWMRI experiments. In Chapter 3, a detailed study on how changes in the intrinsic intracellular diffusion coefficient may influence clinical DWMRI experiments is described. In Chapter 4, a novel, non-steady state quantitative MRI method is described.

Numerical methods in Markov chain modeling

NASA Technical Reports Server (NTRS)

Philippe, Bernard; Saad, Youcef; Stewart, William J.

1989-01-01

Several methods for computing stationary probability distributions of Markov chains are described and compared. The main linear algebra problem consists of computing an eigenvector of a sparse, usually nonsymmetric, matrix associated with a known eigenvalue. It can also be cast as a problem of solving a homogeneous singular linear system. Several methods based on combinations of Krylov subspace techniques are presented. The performance of these methods on some realistic problems are compared.

An Improved Newton's Method.

ERIC Educational Resources Information Center

Mathews, John H.

1989-01-01

Describes Newton's method to locate roots of an equation using the Newton-Raphson iteration formula. Develops an adaptive method overcoming limitations of the iteration method. Provides the algorithm and computer program of the adaptive Newton-Raphson method. (YP)

Integral equation methods for computing likelihoods and their derivatives in the stochastic integrate-and-fire model.

PubMed

Paninski, Liam; Haith, Adrian; Szirtes, Gabor

2008-02-01

We recently introduced likelihood-based methods for fitting stochastic integrate-and-fire models to spike train data. The key component of this method involves the likelihood that the model will emit a spike at a given time t. Computing this likelihood is equivalent to computing a Markov first passage time density (the probability that the model voltage crosses threshold for the first time at time t). Here we detail an improved method for computing this likelihood, based on solving a certain integral equation. This integral equation method has several advantages over the techniques discussed in our previous work: in particular, the new method has fewer free parameters and is easily differentiable (for gradient computations). The new method is also easily adaptable for the case in which the model conductance, not just the input current, is time-varying. Finally, we describe how to incorporate large deviations approximations to very small likelihoods.

Computer-aided drug discovery research at a global contract research organization

NASA Astrophysics Data System (ADS)

Kitchen, Douglas B.

2017-03-01

Computer-aided drug discovery started at Albany Molecular Research, Inc in 1997. Over nearly 20 years the role of cheminformatics and computational chemistry has grown throughout the pharmaceutical industry and at AMRI. This paper will describe the infrastructure and roles of CADD throughout drug discovery and some of the lessons learned regarding the success of several methods. Various contributions provided by computational chemistry and cheminformatics in chemical library design, hit triage, hit-to-lead and lead optimization are discussed. Some frequently used computational chemistry techniques are described. The ways in which they may contribute to discovery projects are presented based on a few examples from recent publications.

Computer-aided drug discovery research at a global contract research organization.

PubMed

Kitchen, Douglas B

2017-03-01

Computer-aided drug discovery started at Albany Molecular Research, Inc in 1997. Over nearly 20 years the role of cheminformatics and computational chemistry has grown throughout the pharmaceutical industry and at AMRI. This paper will describe the infrastructure and roles of CADD throughout drug discovery and some of the lessons learned regarding the success of several methods. Various contributions provided by computational chemistry and cheminformatics in chemical library design, hit triage, hit-to-lead and lead optimization are discussed. Some frequently used computational chemistry techniques are described. The ways in which they may contribute to discovery projects are presented based on a few examples from recent publications.

A fully parallel in time and space algorithm for simulating the electrical activity of a neural tissue.

PubMed

Bedez, Mathieu; Belhachmi, Zakaria; Haeberlé, Olivier; Greget, Renaud; Moussaoui, Saliha; Bouteiller, Jean-Marie; Bischoff, Serge

2016-01-15

The resolution of a model describing the electrical activity of neural tissue and its propagation within this tissue is highly consuming in term of computing time and requires strong computing power to achieve good results. In this study, we present a method to solve a model describing the electrical propagation in neuronal tissue, using parareal algorithm, coupling with parallelization space using CUDA in graphical processing unit (GPU). We applied the method of resolution to different dimensions of the geometry of our model (1-D, 2-D and 3-D). The GPU results are compared with simulations from a multi-core processor cluster, using message-passing interface (MPI), where the spatial scale was parallelized in order to reach a comparable calculation time than that of the presented method using GPU. A gain of a factor 100 in term of computational time between sequential results and those obtained using the GPU has been obtained, in the case of 3-D geometry. Given the structure of the GPU, this factor increases according to the fineness of the geometry used in the computation. To the best of our knowledge, it is the first time such a method is used, even in the case of neuroscience. Parallelization time coupled with GPU parallelization space allows for drastically reducing computational time with a fine resolution of the model describing the propagation of the electrical signal in a neuronal tissue. Copyright © 2015 Elsevier B.V. All rights reserved.

Integrating structure-based and ligand-based approaches for computational drug design.

PubMed

Wilson, Gregory L; Lill, Markus A

2011-04-01

Methods utilized in computer-aided drug design can be classified into two major categories: structure based and ligand based, using information on the structure of the protein or on the biological and physicochemical properties of bound ligands, respectively. In recent years there has been a trend towards integrating these two methods in order to enhance the reliability and efficiency of computer-aided drug-design approaches by combining information from both the ligand and the protein. This trend resulted in a variety of methods that include: pseudoreceptor methods, pharmacophore methods, fingerprint methods and approaches integrating docking with similarity-based methods. In this article, we will describe the concepts behind each method and selected applications.

Application of interactive computer graphics in wind-tunnel dynamic model testing

NASA Technical Reports Server (NTRS)

Doggett, R. V., Jr.; Hammond, C. E.

1975-01-01

The computer-controlled data-acquisition system recently installed for use with a transonic dynamics tunnel was described. This includes a discussion of the hardware/software features of the system. A subcritical response damping technique, called the combined randomdec/moving-block method, for use in windtunnel-model flutter testing, that has been implemented on the data-acquisition system, is described in some detail. Some results using the method are presented and the importance of using interactive graphics in applying the technique in near real time during wind-tunnel test operations is discussed.

Numerical study of combustion processes in afterburners

NASA Technical Reports Server (NTRS)

Zhou, Xiaoqing; Zhang, Xiaochun

1986-01-01

Mathematical models and numerical methods are presented for computer modeling of aeroengine afterburners. A computer code GEMCHIP is described briefly. The algorithms SIMPLER, for gas flow predictions, and DROPLET, for droplet flow calculations, are incorporated in this code. The block correction technique is adopted to facilitate convergence. The method of handling irregular shapes of combustors and flameholders is described. The predicted results for a low-bypass-ratio turbofan afterburner in the cases of gaseous combustion and multiphase spray combustion are provided and analyzed, and engineering guides for afterburner optimization are presented.

Design and Analysis Tools for Supersonic Inlets

NASA Technical Reports Server (NTRS)

Slater, John W.; Folk, Thomas C.

2009-01-01

Computational tools are being developed for the design and analysis of supersonic inlets. The objective is to update existing tools and provide design and low-order aerodynamic analysis capability for advanced inlet concepts. The Inlet Tools effort includes aspects of creating an electronic database of inlet design information, a document describing inlet design and analysis methods, a geometry model for describing the shape of inlets, and computer tools that implement the geometry model and methods. The geometry model has a set of basic inlet shapes that include pitot, two-dimensional, axisymmetric, and stream-traced inlet shapes. The inlet model divides the inlet flow field into parts that facilitate the design and analysis methods. The inlet geometry model constructs the inlet surfaces through the generation and transformation of planar entities based on key inlet design factors. Future efforts will focus on developing the inlet geometry model, the inlet design and analysis methods, a Fortran 95 code to implement the model and methods. Other computational platforms, such as Java, will also be explored.

Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions

PubMed Central

Náray-Szabó, Gábor; Oláh, Julianna; Krámos, Balázs

2013-01-01

Most enzyme reactions involve formation and cleavage of covalent bonds, while electrostatic effects, as well as dynamics of the active site and surrounding protein regions, may also be crucial. Accordingly, special computational methods are needed to provide an adequate description, which combine quantum mechanics for the reactive region with molecular mechanics and molecular dynamics describing the environment and dynamic effects, respectively. In this review we intend to give an overview to non-specialists on various enzyme models as well as established computational methods and describe applications to some specific cases. For the treatment of various enzyme mechanisms, special approaches are often needed to obtain results, which adequately refer to experimental data. As a result of the spectacular progress in the last two decades, most enzyme reactions can be quite precisely treated by various computational methods. PMID:24970187

The computation of three-dimensional flows using unstructured grids

NASA Technical Reports Server (NTRS)

Morgan, K.; Peraire, J.; Peiro, J.; Hassan, O.

1991-01-01

A general method is described for automatically discretizing, into unstructured assemblies of tetrahedra, the three-dimensional solution domains of complex shape which are of interest in practical computational aerodynamics. An algorithm for the solution of the compressible Euler equations which can be implemented on such general unstructured tetrahedral grids is described. This is an explicit cell-vertex scheme which follows a general Taylor-Galerkin philosophy. The approach is employed to compute a transonic inviscid flow over a standard wing and the results are shown to compare favorably with experimental observations. As a more practical demonstration, the method is then applied to the analysis of inviscid flow over a complete modern fighter configuration. The effect of using mesh adaptivity is illustrated when the method is applied to the solution of high speed flow in an engine inlet.

Computer design of porous active materials at different dimensional scales

NASA Astrophysics Data System (ADS)

Nasedkin, Andrey

2017-12-01

The paper presents a mathematical and computer modeling of effective properties of porous piezoelectric materials of three types: with ordinary porosity, with metallized pore surfaces, and with nanoscale porosity structure. The described integrated approach includes the effective moduli method of composite mechanics, simulation of representative volumes, and finite element method.

Sleep Better at Night...Back Up Your Data.

ERIC Educational Resources Information Center

Smith, Russell

1996-01-01

Discusses the need to back up computer files, and describes the technological evolution of back-up methods. Reviews tape drive and external hard drive back-up products offered by computer companies and presents back-up strategies to use with all back-up methods. A sidebar lists information on the reviewed products. (JMV)

Neural networks applications to control and computations

NASA Technical Reports Server (NTRS)

Luxemburg, Leon A.

1994-01-01

Several interrelated problems in the area of neural network computations are described. First an interpolation problem is considered, then a control problem is reduced to a problem of interpolation by a neural network via Lyapunov function approach, and finally a new, faster method of learning as compared with the gradient descent method, was introduced.

Teaching Inorganic Photophysics and Photochemistry with Three Ruthenium(II) Polypyridyl Complexes: A Computer-Based Exercise

ERIC Educational Resources Information Center

Garino, Claudio; Terenzi, Alessio; Barone, Giampaolo; Salassa, Luca

2016-01-01

Among computational methods, DFT (density functional theory) and TD-DFT (time-dependent DFT) are widely used in research to describe, "inter alia," the optical properties of transition metal complexes. Inorganic/physical chemistry courses for undergraduate students treat such methods, but quite often only from the theoretical point of…

Multiscale Reactive Molecular Dynamics

DTIC Science & Technology

2012-08-15

biology cannot be described without considering electronic and nuclear-level dynamics and their coupling to slower, cooperative motions of the system ...coupling to slower, cooperative motions of the system . These inherently multiscale problems require computationally efficient and accurate methods to...condensed phase systems with computational efficiency orders of magnitudes greater than currently possible with ab initio simulation methods, thus

A Computer Algebra Approach to Solving Chemical Equilibria in General Chemistry

ERIC Educational Resources Information Center

Kalainoff, Melinda; Lachance, Russ; Riegner, Dawn; Biaglow, Andrew

2012-01-01

In this article, we report on a semester-long study of the incorporation into our general chemistry course, of advanced algebraic and computer algebra techniques for solving chemical equilibrium problems. The method presented here is an alternative to the commonly used concentration table method for describing chemical equilibria in general…

Integrating computer programs for engineering analysis and design

NASA Technical Reports Server (NTRS)

Wilhite, A. W.; Crisp, V. K.; Johnson, S. C.

1983-01-01

The design of a third-generation system for integrating computer programs for engineering and design has been developed for the Aerospace Vehicle Interactive Design (AVID) system. This system consists of an engineering data management system, program interface software, a user interface, and a geometry system. A relational information system (ARIS) was developed specifically for the computer-aided engineering system. It is used for a repository of design data that are communicated between analysis programs, for a dictionary that describes these design data, for a directory that describes the analysis programs, and for other system functions. A method is described for interfacing independent analysis programs into a loosely-coupled design system. This method emphasizes an interactive extension of analysis techniques and manipulation of design data. Also, integrity mechanisms exist to maintain database correctness for multidisciplinary design tasks by an individual or a team of specialists. Finally, a prototype user interface program has been developed to aid in system utilization.

Interactive Terascale Particle Visualization

NASA Technical Reports Server (NTRS)

Ellsworth, David; Green, Bryan; Moran, Patrick

2004-01-01

This paper describes the methods used to produce an interactive visualization of a 2 TB computational fluid dynamics (CFD) data set using particle tracing (streaklines). We use the method introduced by Bruckschen et al. [2001] that pre-computes a large number of particles, stores them on disk using a space-filling curve ordering that minimizes seeks, and then retrieves and displays the particles according to the user's command. We describe how the particle computation can be performed using a PC cluster, how the algorithm can be adapted to work with a multi-block curvilinear mesh, and how the out-of-core visualization can be scaled to 296 billion particles while still achieving interactive performance on PG hardware. Compared to the earlier work, our data set size and total number of particles are an order of magnitude larger. We also describe a new compression technique that allows the lossless compression of the particles by 41% and speeds the particle retrieval by about 30%.

Meshfree and efficient modeling of swimming cells

NASA Astrophysics Data System (ADS)

Gallagher, Meurig T.; Smith, David J.

2018-05-01

Locomotion in Stokes flow is an intensively studied problem because it describes important biological phenomena such as the motility of many species' sperm, bacteria, algae, and protozoa. Numerical computations can be challenging, particularly in three dimensions, due to the presence of moving boundaries and complex geometries; methods which combine ease of implementation and computational efficiency are therefore needed. A recently proposed method to discretize the regularized Stokeslet boundary integral equation without the need for a connected mesh is applied to the inertialess locomotion problem in Stokes flow. The mathematical formulation and key aspects of the computational implementation in matlab® or GNU Octave are described, followed by numerical experiments with biflagellate algae and multiple uniflagellate sperm swimming between no-slip surfaces, for which both swimming trajectories and flow fields are calculated. These computational experiments required minutes of time on modest hardware; an extensible implementation is provided in a GitHub repository. The nearest-neighbor discretization dramatically improves convergence and robustness, a key challenge in extending the regularized Stokeslet method to complicated three-dimensional biological fluid problems.

Accurate hybrid stochastic simulation of a system of coupled chemical or biochemical reactions.

PubMed

Salis, Howard; Kaznessis, Yiannis

2005-02-01

The dynamical solution of a well-mixed, nonlinear stochastic chemical kinetic system, described by the Master equation, may be exactly computed using the stochastic simulation algorithm. However, because the computational cost scales with the number of reaction occurrences, systems with one or more "fast" reactions become costly to simulate. This paper describes a hybrid stochastic method that partitions the system into subsets of fast and slow reactions, approximates the fast reactions as a continuous Markov process, using a chemical Langevin equation, and accurately describes the slow dynamics using the integral form of the "Next Reaction" variant of the stochastic simulation algorithm. The key innovation of this method is its mechanism of efficiently monitoring the occurrences of slow, discrete events while simultaneously simulating the dynamics of a continuous, stochastic or deterministic process. In addition, by introducing an approximation in which multiple slow reactions may occur within a time step of the numerical integration of the chemical Langevin equation, the hybrid stochastic method performs much faster with only a marginal decrease in accuracy. Multiple examples, including a biological pulse generator and a large-scale system benchmark, are simulated using the exact and proposed hybrid methods as well as, for comparison, a previous hybrid stochastic method. Probability distributions of the solutions are compared and the weak errors of the first two moments are computed. In general, these hybrid methods may be applied to the simulation of the dynamics of a system described by stochastic differential, ordinary differential, and Master equations.

Evaluating the Appropriateness of a New Computer-Administered Measure of Adaptive Function for Children and Youth with Autism Spectrum Disorders

ERIC Educational Resources Information Center

Coster, Wendy J.; Kramer, Jessica M.; Tian, Feng; Dooley, Meghan; Liljenquist, Kendra; Kao, Ying-Chia; Ni, Pengsheng

2016-01-01

The Pediatric Evaluation of Disability Inventory-Computer Adaptive Test is an alternative method for describing the adaptive function of children and youth with disabilities using a computer-administered assessment. This study evaluated the performance of the Pediatric Evaluation of Disability Inventory-Computer Adaptive Test with a national…

New cellular automaton model for magnetohydrodynamics

NASA Technical Reports Server (NTRS)

Chen, Hudong; Matthaeus, William H.

1987-01-01

A new type of two-dimensional cellular automation method is introduced for computation of magnetohydrodynamic fluid systems. Particle population is described by a 36-component tensor referred to a hexagonal lattice. By appropriate choice of the coefficients that control the modified streaming algorithm and the definition of the macroscopic fields, it is possible to compute both Lorentz-force and magnetic-induction effects. The method is local in the microscopic space and therefore suited to massively parallel computations.

IMP: Interactive mass properties program. Volume 1: Program description

NASA Technical Reports Server (NTRS)

Stewart, W. A.

1976-01-01

A method of computing a weights and center of gravity analysis of a flight vehicle using interactive graphical capabilities of the Adage 340 computer is described. The equations used to calculate area, volume, and mass properties are based on elemental surface characteristics. The input/output methods employ the graphic support of the Adage computer. Several interactive program options are available for analyzing the mass properties of a vehicle. These options are explained.

Arithmetic Circuit Verification Based on Symbolic Computer Algebra

NASA Astrophysics Data System (ADS)

Watanabe, Yuki; Homma, Naofumi; Aoki, Takafumi; Higuchi, Tatsuo

This paper presents a formal approach to verify arithmetic circuits using symbolic computer algebra. Our method describes arithmetic circuits directly with high-level mathematical objects based on weighted number systems and arithmetic formulae. Such circuit description can be effectively verified by polynomial reduction techniques using Gröbner Bases. In this paper, we describe how the symbolic computer algebra can be used to describe and verify arithmetic circuits. The advantageous effects of the proposed approach are demonstrated through experimental verification of some arithmetic circuits such as multiply-accumulator and FIR filter. The result shows that the proposed approach has a definite possibility of verifying practical arithmetic circuits.

Two inviscid computational simulations of separated flow about airfoils

NASA Technical Reports Server (NTRS)

Barnwell, R. W.

1976-01-01

Two inviscid computational simulations of separated flow about airfoils are described. The basic computational method is the line relaxation finite-difference method. Viscous separation is approximated with inviscid free-streamline separation. The point of separation is specified, and the pressure in the separation region is calculated. In the first simulation, the empiricism of constant pressure in the separation region is employed. This empiricism is easier to implement with the present method than with singularity methods. In the second simulation, acoustic theory is used to determine the pressure in the separation region. The results of both simulations are compared with experiment.

SWECS tower dynamics analysis methods and results

NASA Technical Reports Server (NTRS)

Wright, A. D.; Sexton, J. H.; Butterfield, C. P.; Thresher, R. M.

1981-01-01

Several different tower dynamics analysis methods and computer codes were used to determine the natural frequencies and mode shapes of both guyed and freestanding wind turbine towers. These analysis methods are described and the results for two types of towers, a guyed tower and a freestanding tower, are shown. The advantages and disadvantages in the use of and the accuracy of each method are also described.

The CSM testbed software system: A development environment for structural analysis methods on the NAS CRAY-2

NASA Technical Reports Server (NTRS)

Gillian, Ronnie E.; Lotts, Christine G.

1988-01-01

The Computational Structural Mechanics (CSM) Activity at Langley Research Center is developing methods for structural analysis on modern computers. To facilitate that research effort, an applications development environment has been constructed to insulate the researcher from the many computer operating systems of a widely distributed computer network. The CSM Testbed development system was ported to the Numerical Aerodynamic Simulator (NAS) Cray-2, at the Ames Research Center, to provide a high end computational capability. This paper describes the implementation experiences, the resulting capability, and the future directions for the Testbed on supercomputers.

Computer-Based Training for Library Staff: From Demonstration to Continuing Program.

ERIC Educational Resources Information Center

Bayne, Pauline S.

1993-01-01

Describes a demonstration project developed at the University of Tennessee (Knoxville) libraries to train nonprofessional library staff with computer-based training using HyperCard that was created by librarians rather than by computer programmers. Evaluation methods are discussed, including formative and summative evaluation; and modifications…

Computer Aided Design in Engineering Education.

ERIC Educational Resources Information Center

Gobin, R.

1986-01-01

Discusses the use of Computer Aided Design (CAD) and Computer Aided Manufacturing (CAM) systems in an undergraduate engineering education program. Provides a rationale for CAD/CAM use in the already existing engineering program. Describes the methods used in choosing the systems, some initial results, and warnings for first-time users. (TW)

Incorporating the gas analyzer response time in gas exchange computations.

PubMed

Mitchell, R R

1979-11-01

A simple method for including the gas analyzer response time in the breath-by-breath computation of gas exchange rates is described. The method uses a difference equation form of a model for the gas analyzer in the computation of oxygen uptake and carbon dioxide production and avoids a numerical differentiation required to correct the gas fraction wave forms. The effect of not accounting for analyzer response time is shown to be a 20% underestimation in gas exchange rate. The present method accurately measures gas exchange rate, is relatively insensitive to measurement errors in the analyzer time constant, and does not significantly increase the computation time.

Digital Documentation: Using Computers to Create Multimedia Reports.

ERIC Educational Resources Information Center

Speitel, Tom; And Others

1996-01-01

Describes methods for creating integrated multimedia documents using recent advances in print, audio, and video digitization that bring added usefulness to computers as data acquisition, processing, and presentation tools. Discusses advantages of digital documentation. (JRH)

Computational efficiency for the surface renewal method

NASA Astrophysics Data System (ADS)

Kelley, Jason; Higgins, Chad

2018-04-01

Measuring surface fluxes using the surface renewal (SR) method requires programmatic algorithms for tabulation, algebraic calculation, and data quality control. A number of different methods have been published describing automated calibration of SR parameters. Because the SR method utilizes high-frequency (10 Hz+) measurements, some steps in the flux calculation are computationally expensive, especially when automating SR to perform many iterations of these calculations. Several new algorithms were written that perform the required calculations more efficiently and rapidly, and that tested for sensitivity to length of flux averaging period, ability to measure over a large range of lag timescales, and overall computational efficiency. These algorithms utilize signal processing techniques and algebraic simplifications that demonstrate simple modifications that dramatically improve computational efficiency. The results here complement efforts by other authors to standardize a robust and accurate computational SR method. Increased speed of computation time grants flexibility to implementing the SR method, opening new avenues for SR to be used in research, for applied monitoring, and in novel field deployments.

Method to Measure Total Noise Temperature of a Wireless Receiver During Operation

NASA Technical Reports Server (NTRS)

Young, Lawrence E. (Inventor); Esterhuizen, Stephan X. (Inventor); Turbiner, Dmitry (Inventor)

2014-01-01

An electromagnetic signal receiver and methods for determining the noise level and signal power in a signal of interest while the receiver is operating. In some embodiments, the signal of interest is a GPS signal. The receiver includes a noise source that provides a noise signal of known power during intervals while the signal of interest is observed. By measuring a signal-to-noise ratio for the signal of interest and the noise power in the signal of interest, the noise level and signal power of the signal of interest can be computed. Various methods of making the measurements and computing the power of the signal of interest are described. Applications of the system and method are described.

Computational wave dynamics for innovative design of coastal structures

PubMed Central

GOTOH, Hitoshi; OKAYASU, Akio

2017-01-01

For innovative designs of coastal structures, Numerical Wave Flumes (NWFs), which are solvers of Navier-Stokes equation for free-surface flows, are key tools. In this article, various methods and techniques for NWFs are overviewed. In the former half, key techniques of NWFs, namely the interface capturing (MAC, VOF, C-CUP) and significance of NWFs in comparison with the conventional wave models are described. In the latter part of this article, recent improvements of the particle method are shown as one of cores of NWFs. Methods for attenuating unphysical pressure fluctuation and improving accuracy, such as CMPS method for momentum conservation, Higher-order Source of Poisson Pressure Equation (PPE), Higher-order Laplacian, Error-Compensating Source in PPE, and Gradient Correction for ensuring Taylor-series consistency, are reviewed briefly. Finally, the latest new frontier of the accurate particle method, including Dynamic Stabilization for providing minimum-required artificial repulsive force to improve stability of computation, and Space Potential Particle for describing the exact free-surface boundary condition, is described. PMID:29021506

Pest management in Douglas-fir seed orchards: a microcomputer decision method

Treesearch

James B. Hoy; Michael I. Haverty

1988-01-01

The computer program described provides a Douglas-fir seed orchard manager (user) with a quantitative method for making insect pest management decisions on a desk-top computer. The decision system uses site-specific information such as estimates of seed crop size, insect attack rates, insecticide efficacy and application costs, weather, and crop value. At sites where...

A FORTRAN Program for Computing Refractive Index Using the Double Variation Method.

ERIC Educational Resources Information Center

Blanchard, Frank N.

1984-01-01

Describes a computer program which calculates a best estimate of refractive index and dispersion from a large number of observations using the double variation method of measuring refractive index along with Sellmeier constants of the immersion oils. Program listing with examples will be provided on written request to the author. (Author/JM)

A Guide to Analyzing Message-Response Sequences and Group Interaction Patterns in Computer-Mediated Communication

ERIC Educational Resources Information Center

Jeong, Allan

2005-01-01

This paper proposes a set of methods and a framework for evaluating, modeling, and predicting group interactions in computer-mediated communication. The method of sequential analysis is described along with specific software tools and techniques to facilitate the analysis of message-response sequences. In addition, the Dialogic Theory and its…

Gaussian windows: A tool for exploring multivariate data

NASA Technical Reports Server (NTRS)

Jaeckel, Louis A.

1990-01-01

Presented here is a method for interactively exploring a large set of quantitative multivariate data, in order to estimate the shape of the underlying density function. It is assumed that the density function is more or less smooth, but no other specific assumptions are made concerning its structure. The local structure of the data in a given region may be examined by viewing the data through a Gaussian window, whose location and shape are chosen by the user. A Gaussian window is defined by giving each data point a weight based on a multivariate Gaussian function. The weighted sample mean and sample covariance matrix are then computed, using the weights attached to the data points. These quantities are used to compute an estimate of the shape of the density function in the window region. The local structure of the data is described by a method similar to the method of principal components. By taking many such local views of the data, we can form an idea of the structure of the data set. The method is applicable in any number of dimensions. The method can be used to find and describe simple structural features such as peaks, valleys, and saddle points in the density function, and also extended structures in higher dimensions. With some practice, we can apply our geometrical intuition to these structural features in any number of dimensions, so that we can think about and describe the structure of the data. Since the computations involved are relatively simple, the method can easily be implemented on a small computer.

A general method for calculating three-dimensional compressible laminar and turbulent boundary layers on arbitrary wings

NASA Technical Reports Server (NTRS)

Cebeci, T.; Kaups, K.; Ramsey, J. A.

1977-01-01

The method described utilizes a nonorthogonal coordinate system for boundary-layer calculations. It includes a geometry program that represents the wing analytically, and a velocity program that computes the external velocity components from a given experimental pressure distribution when the external velocity distribution is not computed theoretically. The boundary layer method is general, however, and can also be used for an external velocity distribution computed theoretically. Several test cases were computed by this method and the results were checked with other numerical calculations and with experiments when available. A typical computation time (CPU) on an IBM 370/165 computer for one surface of a wing which roughly consist of 30 spanwise stations and 25 streamwise stations, with 30 points across the boundary layer is less than 30 seconds for an incompressible flow and a little more for a compressible flow.

Comparing In-Class and Out-of-Class Computer-Based Tests to Traditional Paper-and-Pencil Tests in Introductory Psychology Courses

ERIC Educational Resources Information Center

Frein, Scott T.

2011-01-01

This article describes three experiments comparing paper-and-pencil tests (PPTs) to computer-based tests (CBTs) in terms of test method preferences and student performance. In Experiment 1, students took tests using three methods: PPT in class, CBT in class, and CBT at the time and place of their choosing. Results indicate that test method did not…

Computational methods for structural load and resistance modeling

NASA Technical Reports Server (NTRS)

Thacker, B. H.; Millwater, H. R.; Harren, S. V.

1991-01-01

An automated capability for computing structural reliability considering uncertainties in both load and resistance variables is presented. The computations are carried out using an automated Advanced Mean Value iteration algorithm (AMV +) with performance functions involving load and resistance variables obtained by both explicit and implicit methods. A complete description of the procedures used is given as well as several illustrative examples, verified by Monte Carlo Analysis. In particular, the computational methods described in the paper are shown to be quite accurate and efficient for a material nonlinear structure considering material damage as a function of several primitive random variables. The results show clearly the effectiveness of the algorithms for computing the reliability of large-scale structural systems with a maximum number of resolutions.

Conservative boundary conditions for 3D gas dynamics problems

NASA Technical Reports Server (NTRS)

Gerasimov, B. P.; Karagichev, A. B.; Semushin, S. A.

1986-01-01

A method is described for 3D-gas dynamics computer simulation in regions of complicated shape by means of nonadjusted rectangular grids providing unified treatment of various problems. Some test problem computation results are given.

Top 10 "Smart" Technologies for Schools.

ERIC Educational Resources Information Center

Fodeman, Doug; Holzberg, Carol S.; Kennedy, Kristen; McIntire, Todd; McLester, Susan; Ohler, Jason; Parham, Charles; Poftak, Amy; Schrock, Kathy; Warlick, David

2002-01-01

Describes 10 smart technologies for education, including voice to text software; mobile computing; hybrid computing; virtual reality; artificial intelligence; telementoring; assessment methods; digital video production; fingerprint recognition; and brain functions. Lists pertinent Web sites for each technology. (LRW)

Third-order accurate conservative method on unstructured meshes for gasdynamic simulations

NASA Astrophysics Data System (ADS)

Shirobokov, D. A.

2017-04-01

A third-order accurate finite-volume method on unstructured meshes is proposed for solving viscous gasdynamic problems. The method is described as applied to the advection equation. The accuracy of the method is verified by computing the evolution of a vortex on meshes of various degrees of detail with variously shaped cells. Additionally, unsteady flows around a cylinder and a symmetric airfoil are computed. The numerical results are presented in the form of plots and tables.

Maximum entropy method applied to deblurring images on a MasPar MP-1 computer

NASA Technical Reports Server (NTRS)

Bonavito, N. L.; Dorband, John; Busse, Tim

1991-01-01

A statistical inference method based on the principle of maximum entropy is developed for the purpose of enhancing and restoring satellite images. The proposed maximum entropy image restoration method is shown to overcome the difficulties associated with image restoration and provide the smoothest and most appropriate solution consistent with the measured data. An implementation of the method on the MP-1 computer is described, and results of tests on simulated data are presented.

Computational Design of DNA-Binding Proteins.

PubMed

Thyme, Summer; Song, Yifan

2016-01-01

Predicting the outcome of engineered and naturally occurring sequence perturbations to protein-DNA interfaces requires accurate computational modeling technologies. It has been well established that computational design to accommodate small numbers of DNA target site substitutions is possible. This chapter details the basic method of design used in the Rosetta macromolecular modeling program that has been successfully used to modulate the specificity of DNA-binding proteins. More recently, combining computational design and directed evolution has become a common approach for increasing the success rate of protein engineering projects. The power of such high-throughput screening depends on computational methods producing multiple potential solutions. Therefore, this chapter describes several protocols for increasing the diversity of designed output. Lastly, we describe an approach for building comparative models of protein-DNA complexes in order to utilize information from homologous sequences. These models can be used to explore how nature modulates specificity of protein-DNA interfaces and potentially can even be used as starting templates for further engineering.

KU-Band rendezvous radar performance computer simulation model

NASA Technical Reports Server (NTRS)

Griffin, J. W.

1980-01-01

The preparation of a real time computer simulation model of the KU band rendezvous radar to be integrated into the shuttle mission simulator (SMS), the shuttle engineering simulator (SES), and the shuttle avionics integration laboratory (SAIL) simulator is described. To meet crew training requirements a radar tracking performance model, and a target modeling method were developed. The parent simulation/radar simulation interface requirements, and the method selected to model target scattering properties, including an application of this method to the SPAS spacecraft are described. The radar search and acquisition mode performance model and the radar track mode signal processor model are examined and analyzed. The angle, angle rate, range, and range rate tracking loops are also discussed.

A Novel Method to Compute Breathing Volumes via Motion Capture Systems: Design and Experimental Trials.

PubMed

Massaroni, Carlo; Cassetta, Eugenio; Silvestri, Sergio

2017-10-01

Respiratory assessment can be carried out by using motion capture systems. A geometrical model is mandatory in order to compute the breathing volume as a function of time from the markers' trajectories. This study describes a novel model to compute volume changes and calculate respiratory parameters by using a motion capture system. The novel method, ie, prism-based method, computes the volume enclosed within the chest by defining 82 prisms from the 89 markers attached to the subject chest. Volumes computed with this method are compared to spirometry volumes and to volumes computed by a conventional method based on the tetrahedron's decomposition of the chest wall and integrated in a commercial motion capture system. Eight healthy volunteers were enrolled and 30 seconds of quiet breathing data collected from each of them. Results show a better agreement between volumes computed by the prism-based method and the spirometry (discrepancy of 2.23%, R 2  = .94) compared to the agreement between volumes computed by the conventional method and the spirometry (discrepancy of 3.56%, R 2  = .92). The proposed method also showed better performances in the calculation of respiratory parameters. Our findings open up prospects for the further use of the new method in the breathing assessment via motion capture systems.

The ReaxFF reactive force-field: Development, applications, and future directions

DOE PAGES

Senftle, Thomas; Hong, Sungwook; Islam, Md Mahbubul; ...

2016-03-04

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFFmore » method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. As a result, this article provides an overview of the development, application, and future directions of the ReaxFF method.« less

Enhanced Molecular Dynamics Methods Applied to Drug Design Projects.

PubMed

Ziada, Sonia; Braka, Abdennour; Diharce, Julien; Aci-Sèche, Samia; Bonnet, Pascal

2018-01-01

Nobel Laureate Richard P. Feynman stated: "[…] everything that living things do can be understood in terms of jiggling and wiggling of atoms […]." The importance of computer simulations of macromolecules, which use classical mechanics principles to describe atom behavior, is widely acknowledged and nowadays, they are applied in many fields such as material sciences and drug discovery. With the increase of computing power, molecular dynamics simulations can be applied to understand biological mechanisms at realistic timescales. In this chapter, we share our computational experience providing a global view of two of the widely used enhanced molecular dynamics methods to study protein structure and dynamics through the description of their characteristics, limits and we provide some examples of their applications in drug design. We also discuss the appropriate choice of software and hardware. In a detailed practical procedure, we describe how to set up, run, and analyze two main molecular dynamics methods, the umbrella sampling (US) and the accelerated molecular dynamics (aMD) methods.

A synchronized computational architecture for generalized bilateral control of robot arms

NASA Technical Reports Server (NTRS)

Bejczy, Antal K.; Szakaly, Zoltan

1987-01-01

This paper describes a computational architecture for an interconnected high speed distributed computing system for generalized bilateral control of robot arms. The key method of the architecture is the use of fully synchronized, interrupt driven software. Since an objective of the development is to utilize the processing resources efficiently, the synchronization is done in the hardware level to reduce system software overhead. The architecture also achieves a balaced load on the communication channel. The paper also describes some architectural relations to trading or sharing manual and automatic control.

A computing method for spatial accessibility based on grid partition

NASA Astrophysics Data System (ADS)

Ma, Linbing; Zhang, Xinchang

2007-06-01

An accessibility computing method and process based on grid partition was put forward in the paper. As two important factors impacting on traffic, density of road network and relative spatial resistance for difference land use was integrated into computing traffic cost in each grid. A* algorithms was inducted to searching optimum traffic cost of grids path, a detailed searching process and definition of heuristic evaluation function was described in the paper. Therefore, the method can be implemented more simply and its data source is obtained more easily. Moreover, by changing heuristic searching information, more reasonable computing result can be obtained. For confirming our research, a software package was developed with C# language under ArcEngine9 environment. Applying the computing method, a case study on accessibility of business districts in Guangzhou city was carried out.

A Series of Molecular Dynamics and Homology Modeling Computer Labs for an Undergraduate Molecular Modeling Course

ERIC Educational Resources Information Center

Elmore, Donald E.; Guayasamin, Ryann C.; Kieffer, Madeleine E.

2010-01-01

As computational modeling plays an increasingly central role in biochemical research, it is important to provide students with exposure to common modeling methods in their undergraduate curriculum. This article describes a series of computer labs designed to introduce undergraduate students to energy minimization, molecular dynamics simulations,…

Computer analysis of arteriograms

NASA Technical Reports Server (NTRS)

Selzer, R. H.; Armstrong, J. H.; Beckenbach, E. B.; Blankenhorn, D. H.; Crawford, D. W.; Brooks, S. H.; Sanmarco, M. E.

1977-01-01

A computer system has been developed to quantify the degree of atherosclerosis in the human femoral artery. The analysis involves first scanning and digitizing angiographic film, then tracking the outline of the arterial image and finally computing the relative amount of roughness or irregularity in the vessel wall. The image processing system and method are described.

An Exploratory Study of the Implementation of Computer Technology in an American Islamic Private School

ERIC Educational Resources Information Center

Saleem, Mohammed M.

2009-01-01

This exploratory study of the implementation of computer technology in an American Islamic private school leveraged the case study methodology and ethnographic methods informed by symbolic interactionism and the framework of the Muslim Diaspora. The study focused on describing the implementation of computer technology and identifying the…

Sub-domain methods for collaborative electromagnetic computations

NASA Astrophysics Data System (ADS)

Soudais, Paul; Barka, André

2006-06-01

In this article, we describe a sub-domain method for electromagnetic computations based on boundary element method. The benefits of the sub-domain method are that the computation can be split between several companies for collaborative studies; also the computation time can be reduced by one or more orders of magnitude especially in the context of parametric studies. The accuracy and efficiency of this technique is assessed by RCS computations on an aircraft air intake with duct and rotating engine mock-up called CHANNEL. Collaborative results, obtained by combining two sets of sub-domains computed by two companies, are compared with measurements on the CHANNEL mock-up. The comparisons are made for several angular positions of the engine to show the benefits of the method for parametric studies. We also discuss the accuracy of two formulations of the sub-domain connecting scheme using edge based or modal field expansion. To cite this article: P. Soudais, A. Barka, C. R. Physique 7 (2006).

A parallel Jacobson-Oksman optimization algorithm. [parallel processing (computers)

NASA Technical Reports Server (NTRS)

Straeter, T. A.; Markos, A. T.

1975-01-01

A gradient-dependent optimization technique which exploits the vector-streaming or parallel-computing capabilities of some modern computers is presented. The algorithm, derived by assuming that the function to be minimized is homogeneous, is a modification of the Jacobson-Oksman serial minimization method. In addition to describing the algorithm, conditions insuring the convergence of the iterates of the algorithm and the results of numerical experiments on a group of sample test functions are presented. The results of these experiments indicate that this algorithm will solve optimization problems in less computing time than conventional serial methods on machines having vector-streaming or parallel-computing capabilities.

Computer-Assisted Traffic Engineering Using Assignment, Optimal Signal Setting, and Modal Split

DOT National Transportation Integrated Search

1978-05-01

Methods of traffic assignment, traffic signal setting, and modal split analysis are combined in a set of computer-assisted traffic engineering programs. The system optimization and user optimization traffic assignments are described. Travel time func...

The Computer Bulletin Board.

ERIC Educational Resources Information Center

Collins, Michael J.; Vitz, Ed

1988-01-01

Examines two computer interfaced lab experiments: 1) discusses the automation of a Perkin Elmer 337 infrared spectrophotometer noting the mechanical and electronic changes needed; 2) uses the Gouy method and Lotus Measure software to automate magnetic susceptibility determinations. Methodology is described. (MVL)

Teaching Oscillations with a Small Computer.

ERIC Educational Resources Information Center

Calvo, J. L.; And Others

1983-01-01

Describes a simple, inexpensive electronic circuit used as a small analog computer in an experimental approach to the study of oscillations. Includes circuit diagram and an example of the method using steps followed by students studying underdamped oscillatory motion. (JN)

A method of evaluating crown fuels in forest stands.

Treesearch

Rodney W. Sando; Charles H. Wick

1972-01-01

A method of describing the crown fuels in a forest fuel complex based on crown weight and crown volume was developed. A computer program is an integral part of the method. Crown weight data are presented in graphical form and are separated into hardwood and coniferous fuels. The fuel complex is described using total crown weight per acre, mean height to the base of...

Singularity computations

NASA Technical Reports Server (NTRS)

Swedlow, J. L.

1976-01-01

An approach is described for singularity computations based on a numerical method for elastoplastic flow to delineate radial and angular distribution of field quantities and measure the intensity of the singularity. The method is applicable to problems in solid mechanics and lends itself to certain types of heat flow and fluid motion studies. Its use is not limited to linear, elastic, small strain, or two-dimensional situations.

An Educational MONTE CARLO Simulation/Animation Program for the Cosmic Rays Muons and a Prototype Computer-Driven Hardware Display.

ERIC Educational Resources Information Center

Kalkanis, G.; Sarris, M. M.

1999-01-01

Describes an educational software program for the study of and detection methods for the cosmic ray muons passing through several light transparent materials (i.e., water, air, etc.). Simulates muons and Cherenkov photons' paths and interactions and visualizes/animates them on the computer screen using Monte Carlo methods/techniques which employ…

Measure the Earth's Radius and the Speed of Light with Simple and Inexpensive Computer-Based Experiments

ERIC Educational Resources Information Center

Martin, Michael J.

2004-01-01

With new and inexpensive computer-based methods, measuring the speed of light and the Earth's radius--historically difficult endeavors--can be simple enough to be tackled by high school and college students working in labs that have limited budgets. In this article, the author describes two methods of estimating the Earth's radius using two…

Rocket exhaust plume computer program improvement. Volume 1: Summary: Method of characteristics nozzle and plume programs

NASA Technical Reports Server (NTRS)

Ratliff, A. W.; Smith, S. D.; Penny, N. M.

1972-01-01

A summary is presented of the various documents that discuss and describe the computer programs and analysis techniques which are available for rocket nozzle and exhaust plume calculations. The basic method of characteristics program is discussed, along with such auxiliary programs as the plume impingement program, the plot program and the thermochemical properties program.

Fault management for data systems

NASA Technical Reports Server (NTRS)

Boyd, Mark A.; Iverson, David L.; Patterson-Hine, F. Ann

1993-01-01

Issues related to automating the process of fault management (fault diagnosis and response) for data management systems are considered. Substantial benefits are to be gained by successful automation of this process, particularly for large, complex systems. The use of graph-based models to develop a computer assisted fault management system is advocated. The general problem is described and the motivation behind choosing graph-based models over other approaches for developing fault diagnosis computer programs is outlined. Some existing work in the area of graph-based fault diagnosis is reviewed, and a new fault management method which was developed from existing methods is offered. Our method is applied to an automatic telescope system intended as a prototype for future lunar telescope programs. Finally, an application of our method to general data management systems is described.

Computer Series, 39.

ERIC Educational Resources Information Center

Moore, John W., Ed.

1983-01-01

Describes use of Warnier-Orr program design method for preparing general chemistry tutorial on ideal gas calculations. This program (BASIC-PLUS) is available from the author. Also describes a multipurpose computerized class record system at the University of Toledo. (JN)

A method of estimating cubic volume in felled trees

Treesearch

Frederick E. Hampf; C. Allen Bickford

1959-01-01

This paper describes a new method of computing the gross volume of felled trees or sections of trees. The method has many applications, but most are limited to forest research and management, especially in making surveys.

Derivation and computation of discrete-delay and continuous-delay SDEs in mathematical biology.

PubMed

Allen, Edward J

2014-06-01

Stochastic versions of several discrete-delay and continuous-delay differential equations, useful in mathematical biology, are derived from basic principles carefully taking into account the demographic, environmental, or physiological randomness in the dynamic processes. In particular, stochastic delay differential equation (SDDE) models are derived and studied for Nicholson's blowflies equation, Hutchinson's equation, an SIS epidemic model with delay, bacteria/phage dynamics, and glucose/insulin levels. Computational methods for approximating the SDDE models are described. Comparisons between computational solutions of the SDDEs and independently formulated Monte Carlo calculations support the accuracy of the derivations and of the computational methods.

Advances in medical image computing.

PubMed

Tolxdorff, T; Deserno, T M; Handels, H; Meinzer, H-P

2009-01-01

Medical image computing has become a key technology in high-tech applications in medicine and an ubiquitous part of modern imaging systems and the related processes of clinical diagnosis and intervention. Over the past years significant progress has been made in the field, both on methodological and on application level. Despite this progress there are still big challenges to meet in order to establish image processing routinely in health care. In this issue, selected contributions of the German Conference on Medical Image Processing (BVM) are assembled to present latest advances in the field of medical image computing. The winners of scientific awards of the German Conference on Medical Image Processing (BVM) 2008 were invited to submit a manuscript on their latest developments and results for possible publication in Methods of Information in Medicine. Finally, seven excellent papers were selected to describe important aspects of recent advances in the field of medical image processing. The selected papers give an impression of the breadth and heterogeneity of new developments. New methods for improved image segmentation, non-linear image registration and modeling of organs are presented together with applications of image analysis methods in different medical disciplines. Furthermore, state-of-the-art tools and techniques to support the development and evaluation of medical image processing systems in practice are described. The selected articles describe different aspects of the intense development in medical image computing. The image processing methods presented enable new insights into the patient's image data and have the future potential to improve medical diagnostics and patient treatment.

ARTVAL user guide : user guide for the ARTerial eVALuation computational engine.

DOT National Transportation Integrated Search

2015-06-01

This document provides guidance on the use of the ARTVAL (Arterial Evaluation) computational : engine. The engine implements the Quick Estimation Method for Urban Streets (QEM-US) : described in Highway Capacity Manual (HCM2010) as the core computati...

Memory reduction through higher level language hardware

NASA Technical Reports Server (NTRS)

Kerner, H.; Gellman, L.

1972-01-01

Application of large scale integration in computers to reduce size and manufacturing costs and to produce improvements in logic function is discussed. Use of FORTRAN 4 as computer language for this purpose is described. Effectiveness of method in storing information is illustrated.

Ligand design by a combinatorial approach based on modeling and experiment: application to HLA-DR4

NASA Astrophysics Data System (ADS)

Evensen, Erik; Joseph-McCarthy, Diane; Weiss, Gregory A.; Schreiber, Stuart L.; Karplus, Martin

2007-07-01

Combinatorial synthesis and large scale screening methods are being used increasingly in drug discovery, particularly for finding novel lead compounds. Although these "random" methods sample larger areas of chemical space than traditional synthetic approaches, only a relatively small percentage of all possible compounds are practically accessible. It is therefore helpful to select regions of chemical space that have greater likelihood of yielding useful leads. When three-dimensional structural data are available for the target molecule this can be achieved by applying structure-based computational design methods to focus the combinatorial library. This is advantageous over the standard usage of computational methods to design a small number of specific novel ligands, because here computation is employed as part of the combinatorial design process and so is required only to determine a propensity for binding of certain chemical moieties in regions of the target molecule. This paper describes the application of the Multiple Copy Simultaneous Search (MCSS) method, an active site mapping and de novo structure-based design tool, to design a focused combinatorial library for the class II MHC protein HLA-DR4. Methods for the synthesizing and screening the computationally designed library are presented; evidence is provided to show that binding was achieved. Although the structure of the protein-ligand complex could not be determined, experimental results including cross-exclusion of a known HLA-DR4 peptide ligand (HA) by a compound from the library. Computational model building suggest that at least one of the ligands designed and identified by the methods described binds in a mode similar to that of native peptides.

Medical students’ attitudes and perspectives regarding novel computer-based practical spot tests compared to traditional practical spot tests

PubMed Central

Wijerathne, Buddhika; Rathnayake, Geetha

2013-01-01

Background Most universities currently practice traditional practical spot tests to evaluate students. However, traditional methods have several disadvantages. Computer-based examination techniques are becoming more popular among medical educators worldwide. Therefore incorporating the computer interface in practical spot testing is a novel concept that may minimize the shortcomings of traditional methods. Assessing students’ attitudes and perspectives is vital in understanding how students perceive the novel method. Methods One hundred and sixty medical students were randomly allocated to either a computer-based spot test (n=80) or a traditional spot test (n=80). The students rated their attitudes and perspectives regarding the spot test method soon after the test. The results were described comparatively. Results Students had higher positive attitudes towards the computer-based practical spot test compared to the traditional spot test. Their recommendations to introduce the novel practical spot test method for future exams and to other universities were statistically significantly higher. Conclusions The computer-based practical spot test is viewed as more acceptable to students than the traditional spot test. PMID:26451213

Measuring Model Rocket Engine Thrust Curves

ERIC Educational Resources Information Center

Penn, Kim; Slaton, William V.

2010-01-01

This paper describes a method and setup to quickly and easily measure a model rocket engine's thrust curve using a computer data logger and force probe. Horst describes using Vernier's LabPro and force probe to measure the rocket engine's thrust curve; however, the method of attaching the rocket to the force probe is not discussed. We show how a…

Image analysis and modeling in medical image computing. Recent developments and advances.

PubMed

Handels, H; Deserno, T M; Meinzer, H-P; Tolxdorff, T

2012-01-01

Medical image computing is of growing importance in medical diagnostics and image-guided therapy. Nowadays, image analysis systems integrating advanced image computing methods are used in practice e.g. to extract quantitative image parameters or to support the surgeon during a navigated intervention. However, the grade of automation, accuracy, reproducibility and robustness of medical image computing methods has to be increased to meet the requirements in clinical routine. In the focus theme, recent developments and advances in the field of modeling and model-based image analysis are described. The introduction of models in the image analysis process enables improvements of image analysis algorithms in terms of automation, accuracy, reproducibility and robustness. Furthermore, model-based image computing techniques open up new perspectives for prediction of organ changes and risk analysis of patients. Selected contributions are assembled to present latest advances in the field. The authors were invited to present their recent work and results based on their outstanding contributions to the Conference on Medical Image Computing BVM 2011 held at the University of Lübeck, Germany. All manuscripts had to pass a comprehensive peer review. Modeling approaches and model-based image analysis methods showing new trends and perspectives in model-based medical image computing are described. Complex models are used in different medical applications and medical images like radiographic images, dual-energy CT images, MR images, diffusion tensor images as well as microscopic images are analyzed. The applications emphasize the high potential and the wide application range of these methods. The use of model-based image analysis methods can improve segmentation quality as well as the accuracy and reproducibility of quantitative image analysis. Furthermore, image-based models enable new insights and can lead to a deeper understanding of complex dynamic mechanisms in the human body. Hence, model-based image computing methods are important tools to improve medical diagnostics and patient treatment in future.

Different but Similar: Computer Use Patterns between Young Korean Males and Females

ERIC Educational Resources Information Center

Lim, Keol; Meier, Ellen B.

2011-01-01

This study was developed to identify and describe new trends and gender differences in the use of computers and the Internet in South Korea. In this mixed-method study, both quantitative and qualitative techniques were used. Results indicated that both males and females used computers generally for four purposes: social networking, personal…

Convective Weather Forecast Quality Metrics for Air Traffic Management Decision-Making

NASA Technical Reports Server (NTRS)

Chatterji, Gano B.; Gyarfas, Brett; Chan, William N.; Meyn, Larry A.

2006-01-01

Since numerical weather prediction models are unable to accurately forecast the severity and the location of the storm cells several hours into the future when compared with observation data, there has been a growing interest in probabilistic description of convective weather. The classical approach for generating uncertainty bounds consists of integrating the state equations and covariance propagation equations forward in time. This step is readily recognized as the process update step of the Kalman Filter algorithm. The second well known method, known as the Monte Carlo method, consists of generating output samples by driving the forecast algorithm with input samples selected from distributions. The statistical properties of the distributions of the output samples are then used for defining the uncertainty bounds of the output variables. This method is computationally expensive for a complex model compared to the covariance propagation method. The main advantage of the Monte Carlo method is that a complex non-linear model can be easily handled. Recently, a few different methods for probabilistic forecasting have appeared in the literature. A method for computing probability of convection in a region using forecast data is described in Ref. 5. Probability at a grid location is computed as the fraction of grid points, within a box of specified dimensions around the grid location, with forecast convection precipitation exceeding a specified threshold. The main limitation of this method is that the results are dependent on the chosen dimensions of the box. The examples presented Ref. 5 show that this process is equivalent to low-pass filtering of the forecast data with a finite support spatial filter. References 6 and 7 describe the technique for computing percentage coverage within a 92 x 92 square-kilometer box and assigning the value to the center 4 x 4 square-kilometer box. This technique is same as that described in Ref. 5. Characterizing the forecast, following the process described in Refs. 5 through 7, in terms of percentage coverage or confidence level is notionally sound compared to characterizing in terms of probabilities because the probability of the forecast being correct can only be determined using actual observations. References 5 through 7 only use the forecast data and not the observations. The method for computing the probability of detection, false alarm ratio and several forecast quality metrics (Skill Scores) using both the forecast and observation data are given in Ref. 2. This paper extends the statistical verification method in Ref. 2 to determine co-occurrence probabilities. The method consists of computing the probability that a severe weather cell (grid location) is detected in the observation data in the neighborhood of the severe weather cell in the forecast data. Probabilities of occurrence at the grid location and in its neighborhood with higher severity, and with lower severity in the observation data compared to that in the forecast data are examined. The method proposed in Refs. 5 through 7 is used for computing the probability that a certain number of cells in the neighborhood of severe weather cells in the forecast data are seen as severe weather cells in the observation data. Finally, the probability of existence of gaps in the observation data in the neighborhood of severe weather cells in forecast data is computed. Gaps are defined as openings between severe weather cells through which an aircraft can safely fly to its intended destination. The rest of the paper is organized as follows. Section II summarizes the statistical verification method described in Ref. 2. The extension of this method for computing the co-occurrence probabilities in discussed in Section HI. Numerical examples using NCWF forecast data and NCWD observation data are presented in Section III to elucidate the characteristics of the co-occurrence probabilities. This section also discusses the procedure for computing throbabilities that the severity of convection in the observation data will be higher or lower in the neighborhood of grid locations compared to that indicated at the grid locations in the forecast data. The probability of coverage of neighborhood grid cells is also described via examples in this section. Section IV discusses the gap detection algorithm and presents a numerical example to illustrate the method. The locations of the detected gaps in the observation data are used along with the locations of convective weather cells in the forecast data to determine the probability of existence of gaps in the neighborhood of these cells. Finally, the paper is concluded in Section V.

A conceptual framework for managing clinical processes.

PubMed

Buffone, G J; Moreau, D

1997-01-01

Reengineering of the health care delivery system is underway, as is the transformation of the processes and methods used for recording information describing patient care (i.e., the development of a computer-based record). This report describes the use of object-oriented analysis and design to develop and implement clinical process reengineering as well as the organization of clinical data. In addition, the facility of the proposed framework for implementing workflow computing is discussed.

Formal modeling of a system of chemical reactions under uncertainty.

PubMed

Ghosh, Krishnendu; Schlipf, John

2014-10-01

We describe a novel formalism representing a system of chemical reactions, with imprecise rates of reactions and concentrations of chemicals, and describe a model reduction method, pruning, based on the chemical properties. We present two algorithms, midpoint approximation and interval approximation, for construction of efficient model abstractions with uncertainty in data. We evaluate computational feasibility by posing queries in computation tree logic (CTL) on a prototype of extracellular-signal-regulated kinase (ERK) pathway.

Algorithm for Surface of Translation Attached Radiators (A-STAR). Volume 2. Users manual

NASA Astrophysics Data System (ADS)

Medgyesimitschang, L. N.; Putnam, J. M.

1982-05-01

A hierarchy of computer programs implementing the method of moments for bodies of translation (MM/BOT) is described. The algorithm treats the far-field radiation from off-surface and aperture antennas on finite-length open or closed bodies of arbitrary cross section. The near fields and antenna coupling on such bodies are computed. The theoretical development underlying the algorithm is described in Volume 1 of this report.

Plane-Wave DFT Methods for Chemistry

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

Bylaska, Eric J.

A detailed description of modern plane-wave DFT methods and software (contained in the NWChem package) are described that allow for both geometry optimization and ab initio molecular dynamics simulations. Significant emphasis is placed on aspects of these methods that are of interest to computational chemists and useful for simulating chemistry, including techniques for calculating charged systems, exact exchange (i.e. hybrid DFT methods), and highly efficient AIMD/MM methods. Sample applications on the structure of the goethite+water interface and the hydrolysis of nitroaromatic molecules are described.

A computer program for the design and analysis of low-speed airfoils

NASA Technical Reports Server (NTRS)

Eppler, R.; Somers, D. M.

1980-01-01

A conformal mapping method for the design of airfoils with prescribed velocity distribution characteristics, a panel method for the analysis of the potential flow about given airfoils, and a boundary layer method have been combined. With this combined method, airfoils with prescribed boundary layer characteristics can be designed and airfoils with prescribed shapes can be analyzed. All three methods are described briefly. The program and its input options are described. A complete listing is given as an appendix.

Approximate methods in gamma-ray skyshine calculations

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

Faw, R.E.; Roseberry, M.L.; Shultis, J.K.

1985-11-01

Gamma-ray skyshine, an important component of the radiation field in the environment of a nuclear power plant, has recently been studied in relation to storage of spent fuel and nuclear waste. This paper reviews benchmark skyshine experiments and transport calculations against which computational procedures may be tested. The paper also addresses the applicability of simplified computational methods involving single-scattering approximations. One such method, suitable for microcomputer implementation, is described and results are compared with other work.

HOMAR: A computer code for generating homotopic grids using algebraic relations: User's manual

NASA Technical Reports Server (NTRS)

Moitra, Anutosh

1989-01-01

A computer code for fast automatic generation of quasi-three-dimensional grid systems for aerospace configurations is described. The code employs a homotopic method to algebraically generate two-dimensional grids in cross-sectional planes, which are stacked to produce a three-dimensional grid system. Implementation of the algebraic equivalents of the homotopic relations for generating body geometries and grids are explained. Procedures for controlling grid orthogonality and distortion are described. Test cases with description and specification of inputs are presented in detail. The FORTRAN computer program and notes on implementation and use are included.

Next-generation genotype imputation service and methods.

PubMed

Das, Sayantan; Forer, Lukas; Schönherr, Sebastian; Sidore, Carlo; Locke, Adam E; Kwong, Alan; Vrieze, Scott I; Chew, Emily Y; Levy, Shawn; McGue, Matt; Schlessinger, David; Stambolian, Dwight; Loh, Po-Ru; Iacono, William G; Swaroop, Anand; Scott, Laura J; Cucca, Francesco; Kronenberg, Florian; Boehnke, Michael; Abecasis, Gonçalo R; Fuchsberger, Christian

2016-10-01

Genotype imputation is a key component of genetic association studies, where it increases power, facilitates meta-analysis, and aids interpretation of signals. Genotype imputation is computationally demanding and, with current tools, typically requires access to a high-performance computing cluster and to a reference panel of sequenced genomes. Here we describe improvements to imputation machinery that reduce computational requirements by more than an order of magnitude with no loss of accuracy in comparison to standard imputation tools. We also describe a new web-based service for imputation that facilitates access to new reference panels and greatly improves user experience and productivity.

On 3-D inelastic analysis methods for hot section components (base program)

NASA Technical Reports Server (NTRS)

Wilson, R. B.; Bak, M. J.; Nakazawa, S.; Banerjee, P. K.

1986-01-01

A 3-D Inelastic Analysis Method program is described. This program consists of a series of new computer codes embodying a progression of mathematical models (mechanics of materials, special finite element, boundary element) for streamlined analysis of: (1) combustor liners, (2) turbine blades, and (3) turbine vanes. These models address the effects of high temperatures and thermal/mechanical loadings on the local (stress/strain)and global (dynamics, buckling) structural behavior of the three selected components. Three computer codes, referred to as MOMM (Mechanics of Materials Model), MHOST (Marc-Hot Section Technology), and BEST (Boundary Element Stress Technology), have been developed and are briefly described in this report.

Calculating Relativistic Transition Matrix Elements for Hydrogenic Atoms Using Monte Carlo Methods

NASA Astrophysics Data System (ADS)

Alexander, Steven; Coldwell, R. L.

2015-03-01

The nonrelativistic transition matrix elements for hydrogen atoms can be computed exactly and these expressions are given in a number of classic textbooks. The relativistic counterparts of these equations can also be computed exactly but these expressions have been described in only a few places in the literature. In part, this is because the relativistic equations lack the elegant simplicity of the nonrelativistic equations. In this poster I will describe how variational Monte Carlo methods can be used to calculate the energy and properties of relativistic hydrogen atoms and how the wavefunctions for these systems can be used to calculate transition matrix elements.

Conceptual design of a Bitter-magnet toroidal-field system for the ZEPHYR Ignition Test Reactor

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

Williams, J.E.C.; Becker, H.D.; Bobrov, E.S.

1981-05-01

The following problems are described and discussed: (1) parametric studies - these studies examine among other things the interdependence of throat stresses, plasma parameters (margins of ignition) and stored energy. The latter is a measure of cost and is minimized in the present design; (2) magnet configuration - the shape of the plates are considered in detail including standard turns, turns located at beam ports, diagnostic and closure flanges; (3) ripple computation - this section describes the codes by which ripple is computed; (4) field diffusion and nuclear heating - the effect of magnetic field diffusion on heating is consideredmore » along with neutron heating. Current, field and temperature profiles are computed; (5) finite element analysis - the two and three dimensional finite element codes are described and the results discussed in detail; (6) structures engineering - this considers the calculation of critical stresses due to toroidal and overturning forces and discusses the method of constraint of these forces. The Materials Testing Program is also discussed; (7) fabrication - the methods available for the manufacture of the constituent parts of the Bitter plates, the method of assembly and remote maintenance are summarized.« less

CSM research: Methods and application studies

NASA Technical Reports Server (NTRS)

Knight, Norman F., Jr.

1989-01-01

Computational mechanics is that discipline of applied science and engineering devoted to the study of physical phenomena by means of computational methods based on mathematical modeling and simulation, utilizing digital computers. The discipline combines theoretical and applied mechanics, approximation theory, numerical analysis, and computer science. Computational mechanics has had a major impact on engineering analysis and design. When applied to structural mechanics, the discipline is referred to herein as computational structural mechanics. Complex structures being considered by NASA for the 1990's include composite primary aircraft structures and the space station. These structures will be much more difficult to analyze than today's structures and necessitate a major upgrade in computerized structural analysis technology. NASA has initiated a research activity in structural analysis called Computational Structural Mechanics (CSM). The broad objective of the CSM activity is to develop advanced structural analysis technology that will exploit modern and emerging computers, such as those with vector and/or parallel processing capabilities. Here, the current research directions for the Methods and Application Studies Team of the Langley CSM activity are described.

Cross-bispectrum computation and variance estimation

NASA Technical Reports Server (NTRS)

Lii, K. S.; Helland, K. N.

1981-01-01

A method for the estimation of cross-bispectra of discrete real time series is developed. The asymptotic variance properties of the bispectrum are reviewed, and a method for the direct estimation of bispectral variance is given. The symmetry properties are described which minimize the computations necessary to obtain a complete estimate of the cross-bispectrum in the right-half-plane. A procedure is given for computing the cross-bispectrum by subdividing the domain into rectangular averaging regions which help reduce the variance of the estimates and allow easy application of the symmetry relationships to minimize the computational effort. As an example of the procedure, the cross-bispectrum of a numerically generated, exponentially distributed time series is computed and compared with theory.

A simplified analysis of propulsion installation losses for computerized aircraft design

NASA Technical Reports Server (NTRS)

Morris, S. J., Jr.; Nelms, W. P., Jr.; Bailey, R. O.

1976-01-01

A simplified method is presented for computing the installation losses of aircraft gas turbine propulsion systems. The method has been programmed for use in computer aided conceptual aircraft design studies that cover a broad range of Mach numbers and altitudes. The items computed are: inlet size, pressure recovery, additive drag, subsonic spillage drag, bleed and bypass drags, auxiliary air systems drag, boundary-layer diverter drag, nozzle boattail drag, and the interference drag on the region adjacent to multiple nozzle installations. The methods for computing each of these installation effects are described and computer codes for the calculation of these effects are furnished. The results of these methods are compared with selected data for the F-5A and other aircraft. The computer program can be used with uninstalled engine performance information which is currently supplied by a cycle analysis program. The program, including comments, is about 600 FORTRAN statements long, and uses both theoretical and empirical techniques.

Algebraic properties of automata associated to Petri nets and applications to computation in biological systems.

PubMed

Egri-Nagy, Attila; Nehaniv, Chrystopher L

2008-01-01

Biochemical and genetic regulatory networks are often modeled by Petri nets. We study the algebraic structure of the computations carried out by Petri nets from the viewpoint of algebraic automata theory. Petri nets comprise a formalized graphical modeling language, often used to describe computation occurring within biochemical and genetic regulatory networks, but the semantics may be interpreted in different ways in the realm of automata. Therefore, there are several different ways to turn a Petri net into a state-transition automaton. Here, we systematically investigate different conversion methods and describe cases where they may yield radically different algebraic structures. We focus on the existence of group components of the corresponding transformation semigroups, as these reflect symmetries of the computation occurring within the biological system under study. Results are illustrated by applications to the Petri net modelling of intermediary metabolism. Petri nets with inhibition are shown to be computationally rich, regardless of the particular interpretation method. Along these lines we provide a mathematical argument suggesting a reason for the apparent all-pervasiveness of inhibitory connections in living systems.

Wireless Infrared Networking in the Duke Paperless Classroom.

ERIC Educational Resources Information Center

Stetten, George D.; Guthrie, Scott D.

1995-01-01

Discusses wireless (diffuse infrared) networking technology to link laptop computers in a computer programming and numerical methods course at Duke University (North Carolina). Describes products and technologies, and effects on classroom dynamics. Reports on effective instructional strategies for lecture, solving student problems, building shared…

The decoding of majority-multiplexed signals by means of dyadic convolution

NASA Astrophysics Data System (ADS)

Losev, V. V.

1980-09-01

The maximum likelihood method can often not be used for the decoding of majority-multiplexed signals because of the large number of computations required. This paper describes a fast dyadic convolution transform which can be used to reduce the number of computations.

Computer-aided roll pass design in rolling of airfoil shapes

NASA Technical Reports Server (NTRS)

Akgerman, N.; Lahoti, G. D.; Altan, T.

1980-01-01

This paper describes two computer-aided design (CAD) programs developed for modeling the shape rolling process for airfoil sections. The first program, SHPROL, uses a modular upper-bound method of analysis and predicts the lateral spread, elongation, and roll torque. The second program, ROLPAS, predicts the stresses, roll separating force, the roll torque and the details of metal flow by simulating the rolling process, using the slab method of analysis. ROLPAS is an interactive program; it offers graphic display capabilities and allows the user to interact with the computer via a keyboard, CRT, and a light pen. The accuracy of the computerized models was evaluated by (a) rolling a selected airfoil shape at room temperature from 1018 steel and isothermally at high temperature from Ti-6Al-4V, and (b) comparing the experimental results with computer predictions. The comparisons indicated that the CAD systems, described here, are useful for practical engineering purposes and can be utilized in roll pass design and analysis for airfoil and similar shapes.

Integrating electronic conferencing to enhance problem solving in nursing.

PubMed

Witucki, J M; Hodson, K E; Malm, L D

1996-01-01

The authors describe how a computer-mediated conference was integrated into a baccalaureate nursing program clinical course. They discuss methods used in implementing the conference, including a technical review of the software and hardware, and methods of implementing and monitoring the conference with students. Examples of discussion items, student and faculty responses to posted items, and responses to use of the computer-mediated conference are included. Results and recommendations from this experience will be useful to other schools integrating computer-mediated conference technology into the nursing school curriculum.

Finite element analysis and computer graphics visualization of flow around pitching and plunging airfoils

NASA Technical Reports Server (NTRS)

Bratanow, T.; Ecer, A.

1973-01-01

A general computational method for analyzing unsteady flow around pitching and plunging airfoils was developed. The finite element method was applied in developing an efficient numerical procedure for the solution of equations describing the flow around airfoils. The numerical results were employed in conjunction with computer graphics techniques to produce visualization of the flow. The investigation involved mathematical model studies of flow in two phases: (1) analysis of a potential flow formulation and (2) analysis of an incompressible, unsteady, viscous flow from Navier-Stokes equations.

Multi-loop Integrand Reduction with Computational Algebraic Geometry

NASA Astrophysics Data System (ADS)

Badger, Simon; Frellesvig, Hjalte; Zhang, Yang

2014-06-01

We discuss recent progress in multi-loop integrand reduction methods. Motivated by the possibility of an automated construction of multi-loop amplitudes via generalized unitarity cuts we describe a procedure to obtain a general parameterisation of any multi-loop integrand in a renormalizable gauge theory. The method relies on computational algebraic geometry techniques such as Gröbner bases and primary decomposition of ideals. We present some results for two and three loop amplitudes obtained with the help of the MACAULAY2 computer algebra system and the Mathematica package BASISDET.

A comparison of two central difference schemes for solving the Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Maksymiuk, C. M.; Swanson, R. C.; Pulliam, T. H.

1990-01-01

Five viscous transonic airfoil cases were computed by two significantly different computational fluid dynamics codes: An explicit finite-volume algorithm with multigrid, and an implicit finite-difference approximate-factorization method with Eigenvector diagonalization. Both methods are described in detail, and their performance on the test cases is compared. The codes utilized the same grids, turbulence model, and computer to provide the truest test of the algorithms. The two approaches produce very similar results, which, for attached flows, also agree well with experimental results; however, the explicit code is considerably faster.

Implicit method for the computation of unsteady flows on unstructured grids

NASA Technical Reports Server (NTRS)

Venkatakrishnan, V.; Mavriplis, D. J.

1995-01-01

An implicit method for the computation of unsteady flows on unstructured grids is presented. Following a finite difference approximation for the time derivative, the resulting nonlinear system of equations is solved at each time step by using an agglomeration multigrid procedure. The method allows for arbitrarily large time steps and is efficient in terms of computational effort and storage. Inviscid and viscous unsteady flows are computed to validate the procedure. The issue of the mass matrix which arises with vertex-centered finite volume schemes is addressed. The present formulation allows the mass matrix to be inverted indirectly. A mesh point movement and reconnection procedure is described that allows the grids to evolve with the motion of bodies. As an example of flow over bodies in relative motion, flow over a multi-element airfoil system undergoing deployment is computed.

The Computer and Society: Our Servant-Our Master? A Unit of the Social Education Materials Project, "People and Change."

ERIC Educational Resources Information Center

Brownlow, David; And Others

Arranged in three sections, this resource for secondary school students provides an introduction to the computer's impact on society. The first section surveys historical methods of recording and storing information: clay tablets, papyrus, and books. The second section describes how computers work and ways they can be used. Also considered are the…

Kinetic isotope effects and how to describe them

PubMed Central

Karandashev, Konstantin; Xu, Zhen-Hao; Meuwly, Markus; Vaníček, Jiří; Richardson, Jeremy O.

2017-01-01

We review several methods for computing kinetic isotope effects in chemical reactions including semiclassical and quantum instanton theory. These methods describe both the quantization of vibrational modes as well as tunneling and are applied to the ⋅H + H2 and ⋅H + CH4 reactions. The absolute rate constants computed with the semiclassical instanton method both using on-the-fly electronic structure calculations and fitted potential-energy surfaces are also compared directly with exact quantum dynamics results. The error inherent in the instanton approximation is found to be relatively small and similar in magnitude to that introduced by using fitted surfaces. The kinetic isotope effect computed by the quantum instanton is even more accurate, and although it is computationally more expensive, the efficiency can be improved by path-integral acceleration techniques. We also test a simple approach for designing potential-energy surfaces for the example of proton transfer in malonaldehyde. The tunneling splittings are computed, and although they are found to deviate from experimental results, the ratio of the splitting to that of an isotopically substituted form is in much better agreement. We discuss the strengths and limitations of the potential-energy surface and based on our findings suggest ways in which it can be improved. PMID:29282447

Development and application of a non-Gaussian atmospheric turbulence model for use in flight simulators

NASA Technical Reports Server (NTRS)

Reeves, P. M.; Campbell, G. S.; Ganzer, V. M.; Joppa, R. G.

1974-01-01

A method is described for generating time histories which model the frequency content and certain non-Gaussian probability characteristics of atmospheric turbulence including the large gusts and patchy nature of turbulence. Methods for time histories using either analog or digital computation are described. A STOL airplane was programmed into a 6-degree-of-freedom flight simulator, and turbulence time histories from several atmospheric turbulence models were introduced. The pilots' reactions are described.

Interpolation Method Needed for Numerical Uncertainty Analysis of Computational Fluid Dynamics

NASA Technical Reports Server (NTRS)

Groves, Curtis; Ilie, Marcel; Schallhorn, Paul

2014-01-01

Using Computational Fluid Dynamics (CFD) to predict a flow field is an approximation to the exact problem and uncertainties exist. There is a method to approximate the errors in CFD via Richardson's Extrapolation. This method is based off of progressive grid refinement. To estimate the errors in an unstructured grid, the analyst must interpolate between at least three grids. This paper describes a study to find an appropriate interpolation scheme that can be used in Richardson's extrapolation or other uncertainty method to approximate errors. Nomenclature

Probabilistic structural analysis methods of hot engine structures

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Hopkins, D. A.

1989-01-01

Development of probabilistic structural analysis methods for hot engine structures is a major activity at Lewis Research Center. Recent activities have focused on extending the methods to include the combined uncertainties in several factors on structural response. This paper briefly describes recent progress on composite load spectra models, probabilistic finite element structural analysis, and probabilistic strength degradation modeling. Progress is described in terms of fundamental concepts, computer code development, and representative numerical results.

Calculation of laminar heating rates on three-dimensional configurations using the axisymmetric analogue

NASA Technical Reports Server (NTRS)

Hamilton, H. H., II

1980-01-01

A theoretical method was developed for computing approximate laminar heating rates on three dimensional configurations at angle of attack. The method is based on the axisymmetric analogue which is used to reduce the three dimensional boundary layer equations along surface streamlines to an equivalent axisymmetric form by using the metric coefficient which describes streamline divergence (or convergence). The method was coupled with a three dimensional inviscid flow field program for computing surface streamline paths, metric coefficients, and boundary layer edge conditions.

Bayesian networks and statistical analysis application to analyze the diagnostic test accuracy

NASA Astrophysics Data System (ADS)

Orzechowski, P.; Makal, Jaroslaw; Onisko, A.

2005-02-01

The computer aided BPH diagnosis system based on Bayesian network is described in the paper. First result are compared to a given statistical method. Different statistical methods are used successfully in medicine for years. However, the undoubted advantages of probabilistic methods make them useful in application in newly created systems which are frequent in medicine, but do not have full and competent knowledge. The article presents advantages of the computer aided BPH diagnosis system in clinical practice for urologists.

Algorithms and software used in selecting structure of machine-training cluster based on neurocomputers

NASA Astrophysics Data System (ADS)

Romanchuk, V. A.; Lukashenko, V. V.

2018-05-01

The technique of functioning of a control system by a computing cluster based on neurocomputers is proposed. Particular attention is paid to the method of choosing the structure of the computing cluster due to the fact that the existing methods are not effective because of a specialized hardware base - neurocomputers, which are highly parallel computer devices with an architecture different from the von Neumann architecture. A developed algorithm for choosing the computational structure of a cloud cluster is described, starting from the direction of data transfer in the flow control graph of the program and its adjacency matrix.

Computational structures technology and UVA Center for CST

NASA Technical Reports Server (NTRS)

Noor, Ahmed K.

1992-01-01

Rapid advances in computer hardware have had a profound effect on various engineering and mechanics disciplines, including the materials, structures, and dynamics disciplines. A new technology, computational structures technology (CST), has recently emerged as an insightful blend between material modeling, structural and dynamic analysis and synthesis on the one hand, and other disciplines such as computer science, numerical analysis, and approximation theory, on the other hand. CST is an outgrowth of finite element methods developed over the last three decades. The focus of this presentation is on some aspects of CST which can impact future airframes and propulsion systems, as well as on the newly established University of Virginia (UVA) Center for CST. The background and goals for CST are described along with the motivations for developing CST, and a brief discussion is made on computational material modeling. We look at the future in terms of technical needs, computing environment, and research directions. The newly established UVA Center for CST is described. One of the research projects of the Center is described, and a brief summary of the presentation is given.

APC: A New Code for Atmospheric Polarization Computations

NASA Technical Reports Server (NTRS)

Korkin, Sergey V.; Lyapustin, Alexei I.; Rozanov, Vladimir V.

2014-01-01

A new polarized radiative transfer code Atmospheric Polarization Computations (APC) is described. The code is based on separation of the diffuse light field into anisotropic and smooth (regular) parts. The anisotropic part is computed analytically. The smooth regular part is computed numerically using the discrete ordinates method. Vertical stratification of the atmosphere, common types of bidirectional surface reflection and scattering by spherical particles or spheroids are included. A particular consideration is given to computation of the bidirectional polarization distribution function (BPDF) of the waved ocean surface.

Vectorization of transport and diffusion computations on the CDC Cyber 205

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

Abu-Shumays, I.K.

1986-01-01

The development and testing of alternative numerical methods and computational algorithms specifically designed for the vectorization of transport and diffusion computations on a Control Data Corporation (CDC) Cyber 205 vector computer are described. Two solution methods for the discrete ordinates approximation to the transport equation are summarized and compared. Factors of 4 to 7 reduction in run times for certain large transport problems were achieved on a Cyber 205 as compared with run times on a CDC-7600. The solution of tridiagonal systems of linear equations, central to several efficient numerical methods for multidimensional diffusion computations and essential for fluid flowmore » and other physics and engineering problems, is also dealt with. Among the methods tested, a combined odd-even cyclic reduction and modified Cholesky factorization algorithm for solving linear symmetric positive definite tridiagonal systems is found to be the most effective for these systems on a Cyber 205. For large tridiagonal systems, computation with this algorithm is an order of magnitude faster on a Cyber 205 than computation with the best algorithm for tridiagonal systems on a CDC-7600.« less

Nonlinear relaxation algorithms for circuit simulation

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

Saleh, R.A.

Circuit simulation is an important Computer-Aided Design (CAD) tool in the design of Integrated Circuits (IC). However, the standard techniques used in programs such as SPICE result in very long computer-run times when applied to large problems. In order to reduce the overall run time, a number of new approaches to circuit simulation were developed and are described. These methods are based on nonlinear relaxation techniques and exploit the relative inactivity of large circuits. Simple waveform-processing techniques are described to determine the maximum possible speed improvement that can be obtained by exploiting this property of large circuits. Three simulation algorithmsmore » are described, two of which are based on the Iterated Timing Analysis (ITA) method and a third based on the Waveform-Relaxation Newton (WRN) method. New programs that incorporate these techniques were developed and used to simulate a variety of industrial circuits. The results from these simulations are provided. The techniques are shown to be much faster than the standard approach. In addition, a number of parallel aspects of these algorithms are described, and a general space-time model of parallel-task scheduling is developed.« less

The application of a computer data acquisition system to a new high temperature tribometer

NASA Technical Reports Server (NTRS)

Bonham, Charles D.; Dellacorte, Christopher

1991-01-01

The two data acquisition computer programs are described which were developed for a high temperature friction and wear test apparatus, a tribometer. The raw data produced by the tribometer and the methods used to sample that data are explained. In addition, the instrumentation and computer hardware and software are presented. Also shown is how computer data acquisition was applied to increase convenience and productivity on a high temperature tribometer.

The application of a computer data acquisition system for a new high temperature tribometer

NASA Technical Reports Server (NTRS)

Bonham, Charles D.; Dellacorte, Christopher

1990-01-01

The two data acquisition computer programs are described which were developed for a high temperature friction and wear test apparatus, a tribometer. The raw data produced by the tribometer and the methods used to sample that data are explained. In addition, the instrumentation and computer hardware and software are presented. Also shown is how computer data acquisition was applied to increase convenience and productivity on a high temperature tribometer.

A Different Approach to Have Science and Technology Student-Teachers Gain Varied Methods in Laboratory Applications: A Sample of Computer Assisted POE Application

ERIC Educational Resources Information Center

Saka, Arzu

2012-01-01

The purpose of this study is to develop a new approach and assess the application for the science and technology student-teachers to gain varied laboratory methods in science and technology teaching. It is also aimed to describe the computer-assisted POE application in the subject of "Photosynthesis-Light" developed in the context of…

A comparison of acceleration methods for solving the neutron transport k-eigenvalue problem

NASA Astrophysics Data System (ADS)

Willert, Jeffrey; Park, H.; Knoll, D. A.

2014-10-01

Over the past several years a number of papers have been written describing modern techniques for numerically computing the dominant eigenvalue of the neutron transport criticality problem. These methods fall into two distinct categories. The first category of methods rewrite the multi-group k-eigenvalue problem as a nonlinear system of equations and solve the resulting system using either a Jacobian-Free Newton-Krylov (JFNK) method or Nonlinear Krylov Acceleration (NKA), a variant of Anderson Acceleration. These methods are generally successful in significantly reducing the number of transport sweeps required to compute the dominant eigenvalue. The second category of methods utilize Moment-Based Acceleration (or High-Order/Low-Order (HOLO) Acceleration). These methods solve a sequence of modified diffusion eigenvalue problems whose solutions converge to the solution of the original transport eigenvalue problem. This second class of methods is, in our experience, always superior to the first, as most of the computational work is eliminated by the acceleration from the LO diffusion system. In this paper, we review each of these methods. Our computational results support our claim that the choice of which nonlinear solver to use, JFNK or NKA, should be secondary. The primary computational savings result from the implementation of a HOLO algorithm. We display computational results for a series of challenging multi-dimensional test problems.

Electronic Learning in Yugoslavia.

ERIC Educational Resources Information Center

Barker, Philip G.

1990-01-01

Describes a course taught at the University of Zagreb (Yugoslavia) on electronic learning methods based upon computer-assisted learning techniques. The course content is outlined, including lectures, workshops, videotapes, demonstration software, and courseware authoring; a multimedia teaching laboratory is described; and an evaluation of course…

Precise Determination of the Absorption Maximum in Wide Bands

ERIC Educational Resources Information Center

Eriksson, Karl-Hugo; And Others

1977-01-01

A precise method of determining absorption maxima where Gaussian functions occur is described. The method is based on a logarithmic transformation of the Gaussian equation and is suited for a mini-computer. (MR)

Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis.

PubMed

Kearns, F L; Hudson, P S; Boresch, S; Woodcock, H L

2016-01-01

Enzyme activity is inherently linked to free energies of transition states, ligand binding, protonation/deprotonation, etc.; these free energies, and thus enzyme function, can be affected by residue mutations, allosterically induced conformational changes, and much more. Therefore, being able to predict free energies associated with enzymatic processes is critical to understanding and predicting their function. Free energy simulation (FES) has historically been a computational challenge as it requires both the accurate description of inter- and intramolecular interactions and adequate sampling of all relevant conformational degrees of freedom. The hybrid quantum mechanical molecular mechanical (QM/MM) framework is the current tool of choice when accurate computations of macromolecular systems are essential. Unfortunately, robust and efficient approaches that employ the high levels of computational theory needed to accurately describe many reactive processes (ie, ab initio, DFT), while also including explicit solvation effects and accounting for extensive conformational sampling are essentially nonexistent. In this chapter, we will give a brief overview of two recently developed methods that mitigate several major challenges associated with QM/MM FES: the QM non-Boltzmann Bennett's acceptance ratio method and the QM nonequilibrium work method. We will also describe usage of these methods to calculate free energies associated with (1) relative properties and (2) along reaction paths, using simple test cases with relevance to enzymes examples. © 2016 Elsevier Inc. All rights reserved.

Methods for Creating and Animating a Computer Model Depicting the Structure and Function of the Sarcoplasmic Reticulum Calcium ATPase Enzyme.

ERIC Educational Resources Information Center

Chen, Alice Y.; McKee, Nancy

1999-01-01

Describes the developmental process used to visualize the calcium ATPase enzyme of the sarcoplasmic reticulum which involves evaluating scientific information, consulting scientists, model making, storyboarding, and creating and editing in a computer medium. (Author/CCM)

A Structure for Creating Quality Software.

ERIC Educational Resources Information Center

Christensen, Larry C.; Bodey, Michael R.

1990-01-01

Addresses the issue of assuring quality software for use in computer-aided instruction and presents a structure by which developers can create quality courseware. Differences between courseware and computer-aided instruction software are discussed, methods for testing software are described, and human factors issues as well as instructional design…

Method for nonlinear exponential regression analysis

NASA Technical Reports Server (NTRS)

Junkin, B. G.

1972-01-01

Two computer programs developed according to two general types of exponential models for conducting nonlinear exponential regression analysis are described. Least squares procedure is used in which the nonlinear problem is linearized by expanding in a Taylor series. Program is written in FORTRAN 5 for the Univac 1108 computer.

The Improvement of Efficiency in the Numerical Computation of Orbit Trajectories

NASA Technical Reports Server (NTRS)

Dyer, J.; Danchick, R.; Pierce, S.; Haney, R.

1972-01-01

An analysis, system design, programming, and evaluation of results are described for numerical computation of orbit trajectories. Evaluation of generalized methods, interaction of different formulations for satellite motion, transformation of equations of motion and integrator loads, and development of efficient integrators are also considered.

Promoting Technology-Assisted Active Learning in Computer Science Education

ERIC Educational Resources Information Center

Gao, Jinzhu; Hargis, Jace

2010-01-01

This paper describes specific active learning strategies for teaching computer science, integrating both instructional technologies and non-technology-based strategies shown to be effective in the literature. The theoretical learning components addressed include an intentional method to help students build metacognitive abilities, as well as…

GPUs benchmarking in subpixel image registration algorithm

NASA Astrophysics Data System (ADS)

Sanz-Sabater, Martin; Picazo-Bueno, Jose Angel; Micó, Vicente; Ferrerira, Carlos; Granero, Luis; Garcia, Javier

2015-05-01

Image registration techniques are used among different scientific fields, like medical imaging or optical metrology. The straightest way to calculate shifting between two images is using the cross correlation, taking the highest value of this correlation image. Shifting resolution is given in whole pixels which cannot be enough for certain applications. Better results can be achieved interpolating both images, as much as the desired resolution we want to get, and applying the same technique described before, but the memory needed by the system is significantly higher. To avoid memory consuming we are implementing a subpixel shifting method based on FFT. With the original images, subpixel shifting can be achieved multiplying its discrete Fourier transform by a linear phase with different slopes. This method is high time consuming method because checking a concrete shifting means new calculations. The algorithm, highly parallelizable, is very suitable for high performance computing systems. GPU (Graphics Processing Unit) accelerated computing became very popular more than ten years ago because they have hundreds of computational cores in a reasonable cheap card. In our case, we are going to register the shifting between two images, doing the first approach by FFT based correlation, and later doing the subpixel approach using the technique described before. We consider it as `brute force' method. So we will present a benchmark of the algorithm consisting on a first approach (pixel resolution) and then do subpixel resolution approaching, decreasing the shifting step in every loop achieving a high resolution in few steps. This program will be executed in three different computers. At the end, we will present the results of the computation, with different kind of CPUs and GPUs, checking the accuracy of the method, and the time consumed in each computer, discussing the advantages, disadvantages of the use of GPUs.

Robust Flutter Margin Analysis that Incorporates Flight Data

NASA Technical Reports Server (NTRS)

Lind, Rick; Brenner, Martin J.

1998-01-01

An approach for computing worst-case flutter margins has been formulated in a robust stability framework. Uncertainty operators are included with a linear model to describe modeling errors and flight variations. The structured singular value, mu, computes a stability margin that directly accounts for these uncertainties. This approach introduces a new method of computing flutter margins and an associated new parameter for describing these margins. The mu margins are robust margins that indicate worst-case stability estimates with respect to the defined uncertainty. Worst-case flutter margins are computed for the F/A-18 Systems Research Aircraft using uncertainty sets generated by flight data analysis. The robust margins demonstrate flight conditions for flutter may lie closer to the flight envelope than previously estimated by p-k analysis.

The Shortlist Method for fast computation of the Earth Mover's Distance and finding optimal solutions to transportation problems.

PubMed

Gottschlich, Carsten; Schuhmacher, Dominic

2014-01-01

Finding solutions to the classical transportation problem is of great importance, since this optimization problem arises in many engineering and computer science applications. Especially the Earth Mover's Distance is used in a plethora of applications ranging from content-based image retrieval, shape matching, fingerprint recognition, object tracking and phishing web page detection to computing color differences in linguistics and biology. Our starting point is the well-known revised simplex algorithm, which iteratively improves a feasible solution to optimality. The Shortlist Method that we propose substantially reduces the number of candidates inspected for improving the solution, while at the same time balancing the number of pivots required. Tests on simulated benchmarks demonstrate a considerable reduction in computation time for the new method as compared to the usual revised simplex algorithm implemented with state-of-the-art initialization and pivot strategies. As a consequence, the Shortlist Method facilitates the computation of large scale transportation problems in viable time. In addition we describe a novel method for finding an initial feasible solution which we coin Modified Russell's Method.

The Shortlist Method for Fast Computation of the Earth Mover's Distance and Finding Optimal Solutions to Transportation Problems

PubMed Central

Gottschlich, Carsten; Schuhmacher, Dominic

2014-01-01

Finding solutions to the classical transportation problem is of great importance, since this optimization problem arises in many engineering and computer science applications. Especially the Earth Mover's Distance is used in a plethora of applications ranging from content-based image retrieval, shape matching, fingerprint recognition, object tracking and phishing web page detection to computing color differences in linguistics and biology. Our starting point is the well-known revised simplex algorithm, which iteratively improves a feasible solution to optimality. The Shortlist Method that we propose substantially reduces the number of candidates inspected for improving the solution, while at the same time balancing the number of pivots required. Tests on simulated benchmarks demonstrate a considerable reduction in computation time for the new method as compared to the usual revised simplex algorithm implemented with state-of-the-art initialization and pivot strategies. As a consequence, the Shortlist Method facilitates the computation of large scale transportation problems in viable time. In addition we describe a novel method for finding an initial feasible solution which we coin Modified Russell's Method. PMID:25310106

Automatic code generation in SPARK: Applications of computer algebra and compiler-compilers

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

Nataf, J.M.; Winkelmann, F.

We show how computer algebra and compiler-compilers are used for automatic code generation in the Simulation Problem Analysis and Research Kernel (SPARK), an object oriented environment for modeling complex physical systems that can be described by differential-algebraic equations. After a brief overview of SPARK, we describe the use of computer algebra in SPARK's symbolic interface, which generates solution code for equations that are entered in symbolic form. We also describe how the Lex/Yacc compiler-compiler is used to achieve important extensions to the SPARK simulation language, including parametrized macro objects and steady-state resetting of a dynamic simulation. The application of thesemore » methods to solving the partial differential equations for two-dimensional heat flow is illustrated.« less

Automatic code generation in SPARK: Applications of computer algebra and compiler-compilers

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

Nataf, J.M.; Winkelmann, F.

We show how computer algebra and compiler-compilers are used for automatic code generation in the Simulation Problem Analysis and Research Kernel (SPARK), an object oriented environment for modeling complex physical systems that can be described by differential-algebraic equations. After a brief overview of SPARK, we describe the use of computer algebra in SPARK`s symbolic interface, which generates solution code for equations that are entered in symbolic form. We also describe how the Lex/Yacc compiler-compiler is used to achieve important extensions to the SPARK simulation language, including parametrized macro objects and steady-state resetting of a dynamic simulation. The application of thesemore » methods to solving the partial differential equations for two-dimensional heat flow is illustrated.« less

Numerical analysis of spectral properties of coupled oscillator Schroedinger operators. I - Single and double well anharmonic oscillators

NASA Technical Reports Server (NTRS)

Isaacson, D.; Isaacson, E. L.; Paes-Leme, P. J.; Marchesin, D.

1981-01-01

Several methods for computing many eigenvalues and eigenfunctions of a single anharmonic oscillator Schroedinger operator whose potential may have one or two minima are described. One of the methods requires the solution of an ill-conditioned generalized eigenvalue problem. This method has the virtue of using a bounded amount of work to achieve a given accuracy in both the single and double well regions. Rigorous bounds are given, and it is proved that the approximations converge faster than any inverse power of the size of the matrices needed to compute them. The results of computations for the g:phi(4):1 theory are presented. These results indicate that the methods actually converge exponentially fast.

Cognitive Approaches for Medicine in Cloud Computing.

PubMed

Ogiela, Urszula; Takizawa, Makoto; Ogiela, Lidia

2018-03-03

This paper will present the application potential of the cognitive approach to data interpretation, with special reference to medical areas. The possibilities of using the meaning approach to data description and analysis will be proposed for data analysis tasks in Cloud Computing. The methods of cognitive data management in Cloud Computing are aimed to support the processes of protecting data against unauthorised takeover and they serve to enhance the data management processes. The accomplishment of the proposed tasks will be the definition of algorithms for the execution of meaning data interpretation processes in safe Cloud Computing. • We proposed a cognitive methods for data description. • Proposed a techniques for secure data in Cloud Computing. • Application of cognitive approaches for medicine was described.

Computational structural mechanics for engine structures

NASA Technical Reports Server (NTRS)

Chamis, C. C.

1989-01-01

The computational structural mechanics (CSM) program at Lewis encompasses: (1) fundamental aspects for formulating and solving structural mechanics problems, and (2) development of integrated software systems to computationally simulate the performance/durability/life of engine structures. It is structured to mainly supplement, complement, and whenever possible replace, costly experimental efforts which are unavoidable during engineering research and development programs. Specific objectives include: investigate unique advantages of parallel and multiprocesses for: reformulating/solving structural mechanics and formulating/solving multidisciplinary mechanics and develop integrated structural system computational simulators for: predicting structural performances, evaluating newly developed methods, and for identifying and prioritizing improved/missing methods needed. Herein the CSM program is summarized with emphasis on the Engine Structures Computational Simulator (ESCS). Typical results obtained using ESCS are described to illustrate its versatility.

Advanced information society(5)

NASA Astrophysics Data System (ADS)

Tanizawa, Ippei

Based on the advancement of information network technology information communication forms informationalized society giving significant impact on business activities and life style in it. The information network has been backed up technologically by development of computer technology and has got great contribution by enhanced computer technology and communication equipments. Information is transferred by digital and analog methods. Technical development which has brought out multifunctioned modems of communication equipments in analog mode, and construction of advanced information communication network which has come out by joint work of computer and communication under digital technique, are described. The trend in institutional matter and standardization of electrical communication is also described showing some examples of value-added network (VAN).

Manual for Program PSTRESS: Peel stress computation

NASA Technical Reports Server (NTRS)

Barkey, Derek A.; Madan, Ram C.

1987-01-01

Described is the use of the interactive FORTRAN computer program PSTRESS, which computes a closed form solution for two bonded plates subjected to applied moments, vertical shears, and in-plane forces. The program calculates in-plane stresses in the plates, deflections of the plates, and peel and shear stresses in the adhesive. The document briefly outlines the analytical method used by PSTRESS, describes the input and output of the program, and presents a sample analysis. The results of the latter are shown to be within a few percent of results obtained using a NASTRAN finite element analysis. An appendix containing a listing of PSTRESS is included.

Euler Flow Computations on Non-Matching Unstructured Meshes

NASA Technical Reports Server (NTRS)

Gumaste, Udayan

1999-01-01

Advanced fluid solvers to predict aerodynamic performance-coupled treatment of multiple fields are described. The interaction between the fluid and structural components in the bladed regions of the engine is investigated with respect to known blade failures caused by either flutter or forced vibrations. Methods are developed to describe aeroelastic phenomena for internal flows in turbomachinery by accounting for the increased geometric complexity, mutual interaction between adjacent structural components and presence of thermal and geometric loading. The computer code developed solves the full three dimensional aeroelastic problem of-stage. The results obtained show that flow computations can be performed on non-matching finite-volume unstructured meshes with second order spatial accuracy.

SEEK: A FORTRAN optimization program using a feasible directions gradient search

NASA Technical Reports Server (NTRS)

Savage, M.

1995-01-01

This report describes the use of computer program 'SEEK' which works in conjunction with two user-written subroutines and an input data file to perform an optimization procedure on a user's problem. The optimization method uses a modified feasible directions gradient technique. SEEK is written in ANSI standard Fortran 77, has an object size of about 46K bytes, and can be used on a personal computer running DOS. This report describes the use of the program and discusses the optimizing method. The program use is illustrated with four example problems: a bushing design, a helical coil spring design, a gear mesh design, and a two-parameter Weibull life-reliability curve fit.

Probabilistic Structural Analysis Methods for select space propulsion system components (PSAM). Volume 3: Literature surveys and technical reports

NASA Technical Reports Server (NTRS)

1992-01-01

The technical effort and computer code developed during the first year are summarized. Several formulations for Probabilistic Finite Element Analysis (PFEA) are described with emphasis on the selected formulation. The strategies being implemented in the first-version computer code to perform linear, elastic PFEA is described. The results of a series of select Space Shuttle Main Engine (SSME) component surveys are presented. These results identify the critical components and provide the information necessary for probabilistic structural analysis.

Diffuse-Interface Methods in Fluid Mechanics

NASA Technical Reports Server (NTRS)

Anderson, D. M.; McFadden, G. B.; Wheeler, A. A.

1997-01-01

The authors review the development of diffuse-interface models of hydrodynamics and their application to a wide variety of interfacial phenomena. The authors discuss the issues involved in formulating diffuse-interface models for single-component and binary fluids. Recent applications and computations using these models are discussed in each case. Further, the authors address issues including sharp-interface analyses that relate these models to the classical free-boundary problem, related computational approaches to describe interfacial phenomena, and related approaches describing fully-miscible fluids.

Computer prediction of three-dimensional potential flow fields in which aircraft propellers operate: Computer program description and users manual

NASA Technical Reports Server (NTRS)

Jumper, S. J.

1979-01-01

A method was developed for predicting the potential flow velocity field at the plane of a propeller operating under the influence of a wing-fuselage-cowl or nacelle combination. A computer program was written which predicts the three dimensional potential flow field. The contents of the program, its input data, and its output results are described.

Theory for computing the size and shape of a region of influence associated with a maneuvering vehicle

NASA Technical Reports Server (NTRS)

Barger, R. L.

1980-01-01

A general procedure for computing the region of influence of a maneuvering vehicle is described. Basic differential geometric relations, including the use of a general trajectory parameter and the introduction of auxiliary variables in the envelope theory are presented. To illustrate the application of the method, the destruct region for a maneuvering fighter firing missiles is computed.

Analysis of the possibilities and limits of the Moldflow method

NASA Astrophysics Data System (ADS)

Brierre, M.

1982-01-01

The Moldflow information and computation service is presented. Moldflow is a computer program and data bank available as a computer aid to dimensioning thermoplastic injection molding equipment and processes. It is based on the simultaneous solution of thermal and rheological equations and is intended to completely simulate the injection process. The Moldflow system is described and algorithms are discussed, based on Moldflow listings.

An Initial Look at Alternative Computing Technologies for the Intelligence Community

DTIC Science & Technology

2014-01-01

Recommendation (N-1): Guide hardware development with lessons from machine learning and neuroscience . Neuro-inspired computing suffers from a lack...not new to either the government or industry. We have described Google’s approach. The government—most notably The National Security Agency ( NSA ) and...increasing accumulation of knowledge in neuroscience and bio-molecular methods, new computational techniques may become available in the near future

Optimal Multicomponent Analysis Using the Generalized Standard Addition Method.

ERIC Educational Resources Information Center

Raymond, Margaret; And Others

1983-01-01

Describes an experiment on the simultaneous determination of chromium and magnesium by spectophotometry modified to include the Generalized Standard Addition Method computer program, a multivariate calibration method that provides optimal multicomponent analysis in the presence of interference and matrix effects. Provides instructions for…

Radiation and scattering from bodies of translation. Volume 2: User's manual, computer program documentation

NASA Astrophysics Data System (ADS)

Medgyesi-Mitschang, L. N.; Putnam, J. M.

1980-04-01

A hierarchy of computer programs implementing the method of moments for bodies of translation (MM/BOT) is described. The algorithm treats the far-field radiation and scattering from finite-length open cylinders of arbitrary cross section as well as the near fields and aperture-coupled fields for rectangular apertures on such bodies. The theoretical development underlying the algorithm is described in Volume 1. The structure of the computer algorithm is such that no a priori knowledge of the method of moments technique or detailed FORTRAN experience are presupposed for the user. A set of carefully drawn example problems illustrates all the options of the algorithm. For more detailed understanding of the workings of the codes, special cross referencing to the equations in Volume 1 is provided. For additional clarity, comment statements are liberally interspersed in the code listings, summarized in the present volume.

Multi-criteria decision making development of ion chromatographic method for determination of inorganic anions in oilfield waters based on artificial neural networks retention model.

PubMed

Stefanović, Stefica Cerjan; Bolanča, Tomislav; Luša, Melita; Ukić, Sime; Rogošić, Marko

2012-02-24

This paper describes the development of ad hoc methodology for determination of inorganic anions in oilfield water, since their composition often significantly differs from the average (concentration of components and/or matrix). Therefore, fast and reliable method development has to be performed in order to ensure the monitoring of desired properties under new conditions. The method development was based on computer assisted multi-criteria decision making strategy. The used criteria were: maximal value of objective functions used, maximal robustness of the separation method, minimal analysis time, and maximal retention distance between two nearest components. Artificial neural networks were used for modeling of anion retention. The reliability of developed method was extensively tested by the validation of performance characteristics. Based on validation results, the developed method shows satisfactory performance characteristics, proving the successful application of computer assisted methodology in the described case study. Copyright © 2011 Elsevier B.V. All rights reserved.

A Simple MO Treatment of Metal Clusters.

ERIC Educational Resources Information Center

Sahyun, M. R. V.

1980-01-01

Illustrates how a qualitative description of the geometry and electronic characteristics of homogeneous metal clusters can be obtained using semiempirical MO (molecular orbital theory) methods. Computer applications of MO methods to inorganic systems are also described. (CS)

Computational Medicine: Translating Models to Clinical Care

PubMed Central

Winslow, Raimond L.; Trayanova, Natalia; Geman, Donald; Miller, Michael I.

2013-01-01

Because of the inherent complexity of coupled nonlinear biological systems, the development of computational models is necessary for achieving a quantitative understanding of their structure and function in health and disease. Statistical learning is applied to high-dimensional biomolecular data to create models that describe relationships between molecules and networks. Multiscale modeling links networks to cells, organs, and organ systems. Computational approaches are used to characterize anatomic shape and its variations in health and disease. In each case, the purposes of modeling are to capture all that we know about disease and to develop improved therapies tailored to the needs of individuals. We discuss advances in computational medicine, with specific examples in the fields of cancer, diabetes, cardiology, and neurology. Advances in translating these computational methods to the clinic are described, as well as challenges in applying models for improving patient health. PMID:23115356

REST: a computer system for estimating logging residue by using the line-intersect method

Treesearch

A. Jeff Martin

1975-01-01

A computer program was designed to accept logging-residue measurements obtained by line-intersect sampling and transform them into summaries useful for the land manager. The features of the program, along with inputs and outputs, are briefly described, with a note on machine compatibility.

A Hybrid Computer Simulation to Generate the DNA Distribution of a Cell Population.

ERIC Educational Resources Information Center

Griebling, John L.; Adams, William S.

1981-01-01

Described is a method of simulating the formation of a DNA distribution, on which statistical results and experimentally measured parameters from DNA distribution and percent-labeled mitosis studies are combined. An EAI-680 and DECSystem-10 Hybrid Computer configuration are used. (Author/CS)

Educational Research and Theory Perspectives on Intelligent Computer-Assisted Instruction.

ERIC Educational Resources Information Center

Tennyson, Robert D.; Christensen, Dean L.

This paper defines the next generation of intelligent computer-assisted instructional systems (ICAI) by depicting the elaborations and extensions offered by educational research and theory perspectives to enhance the ICAI environment. The first section describes conventional ICAI systems, which use expert systems methods and have three modules: a…

The microcomputer scientific software series 7: data recorder program for storing plant lists and calculating synecological coordinates.

Treesearch

Kevin Nimerfro; Gary Brand

1993-01-01

Describes a computer program designed for data recorders that stores plant lists and computes synecological coordinates from the stored list. The method of synecological coordinates uses plant species present on a site to quantify the site`s environmental factors.

Plotit-method of interactively plotting input data for the vorlax computer program. [computerized aircraft configuration design

NASA Technical Reports Server (NTRS)

Denn, F. M.

1978-01-01

Geometric input plotting to the VORLAX computer program by means of an interactive remote terminal is reported. The software consists of a procedure file and two programs. The programs and procedure file are described and a sample execution is presented.

Customized Geological Map Patterns for the Macintosh Computer.

ERIC Educational Resources Information Center

Boyer, Paul Slayton

1986-01-01

Describes how the graphics capabilities of the Apple Macintosh computer can be used in geological teaching by customizing fill patterns with lithologic symbols. Presents two methods for doing this: creating a dummy document, or by changing the pattern resource resident in the operating system. Special symbols can also replace fonts. (TW)

Putting Life into Computer-Based Training: The Creation of an Epidemiologic Case Study.

ERIC Educational Resources Information Center

Gathany, Nancy C.; Stehr-Green, Jeanette K.

1994-01-01

Describes the design of "Pharyngitis in Louisiana," a computer-based epidemiologic case study that was created to teach students how to conduct disease outbreak investigations. Topics discussed include realistic content portrayals; graphics; interactive teaching methods; interaction between the instructional designer and the medical…

Research in Distance Education: A System Modeling Approach.

ERIC Educational Resources Information Center

Saba, Farhad; Twitchell, David

1988-01-01

Describes how a computer simulation research method can be used for studying distance education systems. Topics discussed include systems research in distance education; a technique of model development using the System Dynamics approach and DYNAMO simulation language; and a computer simulation of a prototype model. (18 references) (LRW)

Digital computer operation of a nuclear reactor

DOEpatents

Colley, R.W.

1982-06-29

A method is described for the safe operation of a complex system such as a nuclear reactor using a digital computer. The computer is supplied with a data base containing a list of the safe state of the reactor and a list of operating instructions for achieving a safe state when the actual state of the reactor does not correspond to a listed safe state, the computer selects operating instructions to return the reactor to a safe state.

Digital computer operation of a nuclear reactor

DOEpatents

Colley, Robert W.

1984-01-01

A method is described for the safe operation of a complex system such as a nuclear reactor using a digital computer. The computer is supplied with a data base containing a list of the safe state of the reactor and a list of operating instructions for achieving a safe state when the actual state of the reactor does not correspond to a listed safe state, the computer selects operating instructions to return the reactor to a safe state.

The Health Services Mobility Study Method of Task Analysis and Curriculum Design. Research Report No. 11. Volume 3: Using the Computer to Develop Job Ladders.

ERIC Educational Resources Information Center

Gilpatrick, Eleanor

This document is volume 3 of a four-volume report which describes the components of the Health Services Mobility Study (HSMS) method of task analysis, job ladder design, and curriculum development. Divided into four chapters, volume 3 is a manual for using HSMS computer based statistical procedures to design job structures and job ladders. Chapter…

Development of the Glenn-HT Computer Code to Enable Time-Filtered Navier-Stokes (TFNS) Simulations and Application to Film Cooling on a Flat Plate Through Long Cooling Tubes

NASA Technical Reports Server (NTRS)

Ameri, Ali; Shyam, Vikram; Rigby, David; Poinsatte, Philip; Thurman, Douglas; Steinthorsson, Erlendur

2014-01-01

Computational fluid dynamics (CFD) analysis using Reynolds-averaged Navier-Stokes (RANS) formulation for turbomachinery-related flows has enabled improved engine component designs. RANS methodology has limitations which are related to its inability to accurately describe the spectrum of flow phenomena encountered in engines. Examples of flows that are difficult to compute accurately with RANS include phenomena such as laminarturbulent transition, turbulent mixing due to mixing of streams, and separated flows. Large eddy simulation (LES) can improve accuracy but at a considerably higher cost. In recent years, hybrid schemes which take advantage of both unsteady RANS and LES have been proposed. This study investigated an alternative scheme, the time-filtered Navier-Stokes (TFNS) method applied to compressible flows. The method developed by Shih and Liu was implemented in the Glenn-HT code and applied to film cooling flows. In this report the method and its implementation is briefly described. The film effectiveness results obtained for film cooling from a row of 30 holes with a pitch of 3.0 diameters emitting air at a nominal density ratio of unity and four blowing ratios of 0.5, 1.0, 1.5 and 2.0 are shown. Flow features under those conditions are also described.

Characterization of Meta-Materials Using Computational Electromagnetic Methods

NASA Technical Reports Server (NTRS)

Deshpande, Manohar; Shin, Joon

2005-01-01

An efficient and powerful computational method is presented to synthesize a meta-material to specified electromagnetic properties. Using the periodicity of meta-materials, the Finite Element Methodology (FEM) is developed to estimate the reflection and transmission through the meta-material structure for a normal plane wave incidence. For efficient computations of the reflection and transmission over a wide band frequency range through a meta-material a Finite Difference Time Domain (FDTD) approach is also developed. Using the Nicholson-Ross method and the Genetic Algorithms, a robust procedure to extract electromagnetic properties of meta-material from the knowledge of its reflection and transmission coefficients is described. Few numerical examples are also presented to validate the present approach.

Topics in linear optical quantum computation

NASA Astrophysics Data System (ADS)

Glancy, Scott Charles

This thesis covers several topics in optical quantum computation. A quantum computer is a computational device which is able to manipulate information by performing unitary operations on some physical system whose state can be described as a vector (or mixture of vectors) in a Hilbert space. The basic unit of information, called the qubit, is considered to be a system with two orthogonal states, which are assigned logical values of 0 and 1. Photons make excellent candidates to serve as qubits. They have little interactions with the environment. Many operations can be performed using very simple linear optical devices such as beam splitters and phase shifters. Photons can easily be processed through circuit-like networks. Operations can be performed in very short times. Photons are ideally suited for the long-distance communication of quantum information. The great difficulty in constructing an optical quantum computer is that photons naturally interact weakly with one another. This thesis first gives a brief review of two early approaches to optical quantum computation. It will describe how any discrete unitary operation can be performed using a single photon and a network of beam splitters, and how the Kerr effect can be used to construct a two photon logic gate. Second, this work provides a thorough introduction to the linear optical quantum computer developed by Knill, Laflamme, and Milburn. It then presents this author's results on the reliability of this scheme when implemented using imperfect photon detectors. This author finds that quantum computers of this sort cannot be built using current technology. Third, this dissertation describes a method for constructing a linear optical quantum computer using nearly orthogonal coherent states of light as the qubits. It shows how a universal set of logic operations can be performed, including calculations of the fidelity with which these operations may be accomplished. It discusses methods for reducing and correcting errors and recovering from failed operations. Lastly it describes an analysis of the long distance transmission of the coherent state qubits and shows how transmission errors can be corrected.

Evaluating Computer-Generated Domain-Oriented Vocabularies.

ERIC Educational Resources Information Center

Damerau, Fred J.

1990-01-01

Discusses methods for automatically compiling domain-oriented vocabularies in natural language systems and describes techniques for evaluating the quality of the resulting word lists. A study is described that used subject headings from Grolier's Encyclopedia and the United Press International newswire, and filters for removing high frequency…

20 CFR 404.201 - What is included in this subpart?

Code of Federal Regulations, 2010 CFR

2010-04-01

... age 62) after 1978. (3) In §§ 404.220 through 404.222, we describe the average-monthly-wage method we... §§ 404.260 through 404.261, we describe how we compute the special minimum PIA for long-term, low-paid...

Perspective: Quantum mechanical methods in biochemistry and biophysics.

PubMed

Cui, Qiang

2016-10-14

In this perspective article, I discuss several research topics relevant to quantum mechanical (QM) methods in biophysical and biochemical applications. Due to the immense complexity of biological problems, the key is to develop methods that are able to strike the proper balance of computational efficiency and accuracy for the problem of interest. Therefore, in addition to the development of novel ab initio and density functional theory based QM methods for the study of reactive events that involve complex motifs such as transition metal clusters in metalloenzymes, it is equally important to develop inexpensive QM methods and advanced classical or quantal force fields to describe different physicochemical properties of biomolecules and their behaviors in complex environments. Maintaining a solid connection of these more approximate methods with rigorous QM methods is essential to their transferability and robustness. Comparison to diverse experimental observables helps validate computational models and mechanistic hypotheses as well as driving further development of computational methodologies.

Analyzing the security of an existing computer system

NASA Technical Reports Server (NTRS)

Bishop, M.

1986-01-01

Most work concerning secure computer systems has dealt with the design, verification, and implementation of provably secure computer systems, or has explored ways of making existing computer systems more secure. The problem of locating security holes in existing systems has received considerably less attention; methods generally rely on thought experiments as a critical step in the procedure. The difficulty is that such experiments require that a large amount of information be available in a format that makes correlating the details of various programs straightforward. This paper describes a method of providing such a basis for the thought experiment by writing a special manual for parts of the operating system, system programs, and library subroutines.

An investigation of several numerical procedures for time-asymptotic compressible Navier-Stokes solutions

NASA Technical Reports Server (NTRS)

Rudy, D. H.; Morris, D. J.; Blanchard, D. K.; Cooke, C. H.; Rubin, S. G.

1975-01-01

The status of an investigation of four numerical techniques for the time-dependent compressible Navier-Stokes equations is presented. Results for free shear layer calculations in the Reynolds number range from 1000 to 81000 indicate that a sequential alternating-direction implicit (ADI) finite-difference procedure requires longer computing times to reach steady state than a low-storage hopscotch finite-difference procedure. A finite-element method with cubic approximating functions was found to require excessive computer storage and computation times. A fourth method, an alternating-direction cubic spline technique which is still being tested, is also described.

Computer program for pulsed thermocouples with corrections for radiation effects

NASA Technical Reports Server (NTRS)

Will, H. A.

1981-01-01

A pulsed thermocouple was used for measuring gas temperatures above the melting point of common thermocouples. This was done by allowing the thermocouple to heat until it approaches its melting point and then turning on the protective cooling gas. This method required a computer to extrapolate the thermocouple data to the higher gas temperatures. A method that includes the effect of radiation in the extrapolation is described. Computations of gas temperature are provided, along with the estimate of the final thermocouple wire temperature. Results from tests on high temperature combustor research rigs are presented.

Understanding Racial and Ethnic Disparities in U.S. Infant Mortality Rates

MedlinePlus

... 37–38 weeks of gestation. Data source and methods This report is based on data from the ... infant mortality rates is computed using the Kitagawa method, which is described in detail elsewhere ( 10 ). Preterm- ...

A Recursive Method for Calculating Certain Partition Functions.

ERIC Educational Resources Information Center

Woodrum, Luther; And Others

1978-01-01

Describes a simple recursive method for calculating the partition function and average energy of a system consisting of N electrons and L energy levels. Also, presents an efficient APL computer program to utilize the recursion relation. (Author/GA)

The Distributed Diagonal Force Decomposition Method for Parallelizing Molecular Dynamics Simulations

PubMed Central

Boršnik, Urban; Miller, Benjamin T.; Brooks, Bernard R.; Janežič, Dušanka

2011-01-01

Parallelization is an effective way to reduce the computational time needed for molecular dynamics simulations. We describe a new parallelization method, the distributed-diagonal force decomposition method, with which we extend and improve the existing force decomposition methods. Our new method requires less data communication during molecular dynamics simulations than replicated data and current force decomposition methods, increasing the parallel efficiency. It also dynamically load-balances the processors' computational load throughout the simulation. The method is readily implemented in existing molecular dynamics codes and it has been incorporated into the CHARMM program, allowing its immediate use in conjunction with the many molecular dynamics simulation techniques that are already present in the program. We also present the design of the Force Decomposition Machine, a cluster of personal computers and networks that is tailored to running molecular dynamics simulations using the distributed diagonal force decomposition method. The design is expandable and provides various degrees of fault resilience. This approach is easily adaptable to computers with Graphics Processing Units because it is independent of the processor type being used. PMID:21793007

Parametric Representation of the Speaker's Lips for Multimodal Sign Language and Speech Recognition

NASA Astrophysics Data System (ADS)

Ryumin, D.; Karpov, A. A.

2017-05-01

In this article, we propose a new method for parametric representation of human's lips region. The functional diagram of the method is described and implementation details with the explanation of its key stages and features are given. The results of automatic detection of the regions of interest are illustrated. A speed of the method work using several computers with different performances is reported. This universal method allows applying parametrical representation of the speaker's lipsfor the tasks of biometrics, computer vision, machine learning, and automatic recognition of face, elements of sign languages, and audio-visual speech, including lip-reading.

QM Automata: A New Class of Restricted Quantum Membrane Automata.

PubMed

Giannakis, Konstantinos; Singh, Alexandros; Kastampolidou, Kalliopi; Papalitsas, Christos; Andronikos, Theodore

2017-01-01

The term "Unconventional Computing" describes the use of non-standard methods and models in computing. It is a recently established field, with many interesting and promising results. In this work we combine notions from quantum computing with aspects of membrane computing to define what we call QM automata. Specifically, we introduce a variant of quantum membrane automata that operate in accordance with the principles of quantum computing. We explore the functionality and capabilities of the QM automata through indicative examples. Finally we suggest future directions for research on QM automata.

A transient performance method for CO2 removal with regenerable adsorbents

NASA Technical Reports Server (NTRS)

Hwang, K. C.

1972-01-01

A computer program is described which can be used to predict the transient performance of vacuum-desorbed sorbent beds for CO2 or water removal, and composite beds of two sorbents for simultaneous humidity control and CO2 removal. The program was written primarily for silica gel and molecular sieve inorganic sorbents, but can be used for a variety of adsorbent materials. Part 2 of this report describes a computer program which can be used to predict performance for multiple-bed CO2-removal sorbent systems. This program is an expanded version of the composite sorbent bed program described in Part 1.

Efficient multitasking of Choleski matrix factorization on CRAY supercomputers

NASA Technical Reports Server (NTRS)

Overman, Andrea L.; Poole, Eugene L.

1991-01-01

A Choleski method is described and used to solve linear systems of equations that arise in large scale structural analysis. The method uses a novel variable-band storage scheme and is structured to exploit fast local memory caches while minimizing data access delays between main memory and vector registers. Several parallel implementations of this method are described for the CRAY-2 and CRAY Y-MP computers demonstrating the use of microtasking and autotasking directives. A portable parallel language, FORCE, is used for comparison with the microtasked and autotasked implementations. Results are presented comparing the matrix factorization times for three representative structural analysis problems from runs made in both dedicated and multi-user modes on both computers. CPU and wall clock timings are given for the parallel implementations and are compared to single processor timings of the same algorithm.

Preliminary demonstration of a robust controller design method

NASA Technical Reports Server (NTRS)

Anderson, L. R.

1980-01-01

Alternative computational procedures for obtaining a feedback control law which yields a control signal based on measurable quantitites are evaluated. The three methods evaluated are: (1) the standard linear quadratic regulator design model; (2) minimization of the norm of the feedback matrix, k via nonlinear programming subject to the constraint that the closed loop eigenvalues be in a specified domain in the complex plane; and (3) maximize the angles between the closed loop eigenvectors in combination with minimizing the norm of K also via the constrained nonlinear programming. The third or robust design method was chosen to yield a closed loop system whose eigenvalues are insensitive to small changes in the A and B matrices. The relationship between orthogonality of closed loop eigenvectors and the sensitivity of closed loop eigenvalues is described. Computer programs are described.

Computational Fluid Dynamics Uncertainty Analysis for Payload Fairing Spacecraft Environmental Control Systems

NASA Technical Reports Server (NTRS)

Groves, Curtis E.

2013-01-01

Spacecraft thermal protection systems are at risk of being damaged due to airflow produced from Environmental Control Systems. There are inherent uncertainties and errors associated with using Computational Fluid Dynamics to predict the airflow field around a spacecraft from the Environmental Control System. This proposal describes an approach to validate the uncertainty in using Computational Fluid Dynamics to predict airflow speeds around an encapsulated spacecraft. The research described here is absolutely cutting edge. Quantifying the uncertainty in analytical predictions is imperative to the success of any simulation-based product. The method could provide an alternative to traditional"validation by test only'' mentality. This method could be extended to other disciplines and has potential to provide uncertainty for any numerical simulation, thus lowering the cost of performing these verifications while increasing the confidence in those predictions. Spacecraft requirements can include a maximum airflow speed to protect delicate instruments during ground processing. Computationaf Fluid Dynamics can be used to veritY these requirements; however, the model must be validated by test data. The proposed research project includes the following three objectives and methods. Objective one is develop, model, and perform a Computational Fluid Dynamics analysis of three (3) generic, non-proprietary, environmental control systems and spacecraft configurations. Several commercially available solvers have the capability to model the turbulent, highly three-dimensional, incompressible flow regime. The proposed method uses FLUENT and OPEN FOAM. Objective two is to perform an uncertainty analysis of the Computational Fluid . . . Dynamics model using the methodology found in "Comprehensive Approach to Verification and Validation of Computational Fluid Dynamics Simulations". This method requires three separate grids and solutions, which quantify the error bars around Computational Fluid Dynamics predictions. The method accounts for all uncertainty terms from both numerical and input variables. Objective three is to compile a table of uncertainty parameters that could be used to estimate the error in a Computational Fluid Dynamics model of the Environmental Control System /spacecraft system. Previous studies have looked at the uncertainty in a Computational Fluid Dynamics model for a single output variable at a single point, for example the re-attachment length of a backward facing step. To date, the author is the only person to look at the uncertainty in the entire computational domain. For the flow regime being analyzed (turbulent, threedimensional, incompressible), the error at a single point can propagate into the solution both via flow physics and numerical methods. Calculating the uncertainty in using Computational Fluid Dynamics to accurately predict airflow speeds around encapsulated spacecraft in is imperative to the success of future missions.

Model-based registration for assessment of spinal deformities in idiopathic scoliosis

NASA Astrophysics Data System (ADS)

Forsberg, Daniel; Lundström, Claes; Andersson, Mats; Knutsson, Hans

2014-01-01

Detailed analysis of spinal deformity is important within orthopaedic healthcare, in particular for assessment of idiopathic scoliosis. This paper addresses this challenge by proposing an image analysis method, capable of providing a full three-dimensional spine characterization. The proposed method is based on the registration of a highly detailed spine model to image data from computed tomography. The registration process provides an accurate segmentation of each individual vertebra and the ability to derive various measures describing the spinal deformity. The derived measures are estimated from landmarks attached to the spine model and transferred to the patient data according to the registration result. Evaluation of the method provides an average point-to-surface error of 0.9 mm ± 0.9 (comparing segmentations), and an average target registration error of 2.3 mm ± 1.7 (comparing landmarks). Comparing automatic and manual measurements of axial vertebral rotation provides a mean absolute difference of 2.5° ± 1.8, which is on a par with other computerized methods for assessing axial vertebral rotation. A significant advantage of our method, compared to other computerized methods for rotational measurements, is that it does not rely on vertebral symmetry for computing the rotational measures. The proposed method is fully automatic and computationally efficient, only requiring three to four minutes to process an entire image volume covering vertebrae L5 to T1. Given the use of landmarks, the method can be readily adapted to estimate other measures describing a spinal deformity by changing the set of employed landmarks. In addition, the method has the potential to be utilized for accurate segmentations of the vertebrae in routine computed tomography examinations, given the relatively low point-to-surface error.

Methods and compositions for protection of cells and tissues from computed tomography radiation

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

Grdina, David J.

Described are methods for preventing or inhibiting genomic instability and in cells affected by diagnostic radiology procedures employing ionizing radiation. Embodiments include methods of preventing or inhibiting genomic instability and in cells affected by computed tomography (CT) radiation. Subjects receiving ionizing radiation may be those persons suspected of having cancer, or cancer patients having received or currently receiving cancer therapy, and or those patients having received previous ionizing radiation, including those who are approaching or have exceeded the recommended total radiation dose for a person.

Frequency-Domain Identification Of Aeroelastic Modes

NASA Technical Reports Server (NTRS)

Acree, C. W., Jr.; Tischler, Mark B.

1991-01-01

Report describes flight measurements and frequency-domain analyses of aeroelastic vibrational modes of wings of XV-15 tilt-rotor aircraft. Begins with description of flight-test methods. Followed by brief discussion of methods of analysis, which include Fourier-transform computations using chirp z transformers, use of coherence and other spectral functions, and methods and computer programs to obtain frequencies and damping coefficients from measurements. Includes brief description of results of flight tests and comparisions among various experimental and theoretical results. Ends with section on conclusions and recommended improvements in techniques.

An Eulerian/Lagrangian method for computing blade/vortex impingement

NASA Technical Reports Server (NTRS)

Steinhoff, John; Senge, Heinrich; Yonghu, Wenren

1991-01-01

A combined Eulerian/Lagrangian approach to calculating helicopter rotor flows with concentrated vortices is described. The method computes a general evolving vorticity distribution without any significant numerical diffusion. Concentrated vortices can be accurately propagated over long distances on relatively coarse grids with cores only several grid cells wide. The method is demonstrated for a blade/vortex impingement case in 2D and 3D where a vortex is cut by a rotor blade, and the results are compared to previous 2D calculations involving a fifth-order Navier-Stokes solver on a finer grid.

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

Aurich, Maike K.; Fleming, Ronan M. T.; Thiele, Ines

Metabolomic data sets provide a direct read-out of cellular phenotypes and are increasingly generated to study biological questions. Previous work, by us and others, revealed the potential of analyzing extracellular metabolomic data in the context of the metabolic model using constraint-based modeling. With the MetaboTools, we make our methods available to the broader scientific community. The MetaboTools consist of a protocol, a toolbox, and tutorials of two use cases. The protocol describes, in a step-wise manner, the workflow of data integration, and computational analysis. The MetaboTools comprise the Matlab code required to complete the workflow described in the protocol. Tutorialsmore » explain the computational steps for integration of two different data sets and demonstrate a comprehensive set of methods for the computational analysis of metabolic models and stratification thereof into different phenotypes. The presented workflow supports integrative analysis of multiple omics data sets. Importantly, all analysis tools can be applied to metabolic models without performing the entire workflow. Taken together, the MetaboTools constitute a comprehensive guide to the intra-model analysis of extracellular metabolomic data from microbial, plant, or human cells. In conclusion, this computational modeling resource offers a broad set of computational analysis tools for a wide biomedical and non-biomedical research community.« less

A method for interactive specification of multiple-block topologies

NASA Technical Reports Server (NTRS)

Sorenson, Reese L.; Mccann, Karen M.

1991-01-01

A method is presented for dealing with the vast amount of topological and other data which must be specified to generate a multiple-block computational grid. Specific uses of the graphical capabilities of a powerful scientific workstation are described which reduce the burden on the user of collecting and formatting such large amounts of data. A program to implement this method, 3DPREP, is described. A plotting transformation algorithm, some useful software tools, notes on programming, and a database organization are also presented. Example grids developed using the method are shown.

High temperature composite analyzer (HITCAN) user's manual, version 1.0

NASA Technical Reports Server (NTRS)

Lackney, J. J.; Singhal, S. N.; Murthy, P. L. N.; Gotsis, P.

1993-01-01

This manual describes 'how-to-use' the computer code, HITCAN (HIgh Temperature Composite ANalyzer). HITCAN is a general purpose computer program for predicting nonlinear global structural and local stress-strain response of arbitrarily oriented, multilayered high temperature metal matrix composite structures. This code combines composite mechanics and laminate theory with an internal data base for material properties of the constituents (matrix, fiber and interphase). The thermo-mechanical properties of the constituents are considered to be nonlinearly dependent on several parameters including temperature, stress and stress rate. The computation procedure for the analysis of the composite structures uses the finite element method. HITCAN is written in FORTRAN 77 computer language and at present has been configured and executed on the NASA Lewis Research Center CRAY XMP and YMP computers. This manual describes HlTCAN's capabilities and limitations followed by input/execution/output descriptions and example problems. The input is described in detail including (1) geometry modeling, (2) types of finite elements, (3) types of analysis, (4) material data, (5) types of loading, (6) boundary conditions, (7) output control, (8) program options, and (9) data bank.

Quantum Computing and Second Quantization

DOE PAGES

Makaruk, Hanna Ewa

2017-02-10

Quantum computers are by their nature many particle quantum systems. Both the many-particle arrangement and being quantum are necessary for the existence of the entangled states, which are responsible for the parallelism of the quantum computers. Second quantization is a very important approximate method of describing such systems. This lecture will present the general idea of the second quantization, and discuss shortly some of the most important formulations of second quantization.

Quantum Computing and Second Quantization

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

Makaruk, Hanna Ewa

Quantum computers are by their nature many particle quantum systems. Both the many-particle arrangement and being quantum are necessary for the existence of the entangled states, which are responsible for the parallelism of the quantum computers. Second quantization is a very important approximate method of describing such systems. This lecture will present the general idea of the second quantization, and discuss shortly some of the most important formulations of second quantization.

Decoding 2D-PAGE complex maps: relevance to proteomics.

PubMed

Pietrogrande, Maria Chiara; Marchetti, Nicola; Dondi, Francesco; Righetti, Pier Giorgio

2006-03-20

This review describes two mathematical approaches useful for decoding the complex signal of 2D-PAGE maps of protein mixtures. These methods are helpful for interpreting the large amount of data of each 2D-PAGE map by extracting all the analytical information hidden therein by spot overlapping. Here the basic theory and application to 2D-PAGE maps are reviewed: the means for extracting information from the experimental data and their relevance to proteomics are discussed. One method is based on the quantitative theory of statistical model of peak overlapping (SMO) using the spot experimental data (intensity and spatial coordinates). The second method is based on the study of the 2D-autocovariance function (2D-ACVF) computed on the experimental digitised map. They are two independent methods that are able to extract equal and complementary information from the 2D-PAGE map. Both methods permit to obtain fundamental information on the sample complexity and the separation performance and to single out ordered patterns present in spot positions: the availability of two independent procedures to compute the same separation parameters is a powerful tool to estimate the reliability of the obtained results. The SMO procedure is an unique tool to quantitatively estimate the degree of spot overlapping present in the map, while the 2D-ACVF method is particularly powerful in simply singling out the presence of order in the spot position from the complexity of the whole 2D map, i.e., spot trains. The procedures were validated by extensive numerical computation on computer-generated maps describing experimental 2D-PAGE gels of protein mixtures. Their applicability to real samples was tested on reference maps obtained from literature sources. The review describes the most relevant information for proteomics: sample complexity, separation performance, overlapping extent, identification of spot trains related to post-translational modifications (PTMs).

Influence matrix program for aerodynamic lifting surface theory. [in subsonic flows

NASA Technical Reports Server (NTRS)

Medan, R. T.; Ray, K. S.

1973-01-01

A users manual is described for a USA FORTRAN 4 computer program which computes an aerodynamic influence matrix and is one of several computer programs used to analyze lifting, thin wings in steady, subsonic flow according to a kernel function method lifting surface theory. The most significant features of the program are that it can treat unsymmetrical wings, control points can be placed on the leading and/or trailing edges, and a stable, efficient algorithm is used to compute the influence matrix.

DoD High Performance Computing Modernization Program Users Group Conference (HPCMP UGC 2011) Held in Portland, Oregon on June 20-23, 2011

DTIC Science & Technology

2011-06-01

4. Conclusion The Web -based AGeS system described in this paper is a computationally-efficient and scalable system for high- throughput genome...method for protecting web services involves making them more resilient to attack using autonomic computing techniques. This paper presents our initial...20–23, 2011 2011 DoD High Performance Computing Modernzation Program Users Group Conference HPCMP UGC 2011 The papers in this book comprise the

A convolution model for computing the far-field directivity of a parametric loudspeaker array.

PubMed

Shi, Chuang; Kajikawa, Yoshinobu

2015-02-01

This paper describes a method to compute the far-field directivity of a parametric loudspeaker array (PLA), whereby the steerable parametric loudspeaker can be implemented when phased array techniques are applied. The convolution of the product directivity and the Westervelt's directivity is suggested, substituting for the past practice of using the product directivity only. Computed directivity of a PLA using the proposed convolution model achieves significant improvement in agreement to measured directivity at a negligible computational cost.

Ensuring the validity of calculated subcritical limits

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

Clark, H.K.

1977-01-01

The care taken at the Savannah River Laboratory and Plant to ensure the validity of calculated subcritical limits is described. Close attention is given to ANSI N16.1-1975, ''Validation of Calculational Methods for Nuclear Criticality Safety.'' The computer codes used for criticality safety computations, which are listed and are briefly described, have been placed in the SRL JOSHUA system to facilitate calculation and to reduce input errors. A driver module, KOKO, simplifies and standardizes input and links the codes together in various ways. For any criticality safety evaluation, correlations of the calculational methods are made with experiment to establish bias. Occasionallymore » subcritical experiments are performed expressly to provide benchmarks. Calculated subcritical limits contain an adequate but not excessive margin to allow for uncertainty in the bias. The final step in any criticality safety evaluation is the writing of a report describing the calculations and justifying the margin.« less

Worst-Case Flutter Margins from F/A-18 Aircraft Aeroelastic Data

NASA Technical Reports Server (NTRS)

Lind, Rick; Brenner, Marty

1997-01-01

An approach for computing worst-case flutter margins has been formulated in a robust stability framework. Uncertainty operators are included with a linear model to describe modeling errors and flight variations. The structured singular value, micron, computes a stability margin which directly accounts for these uncertainties. This approach introduces a new method of computing flutter margins and an associated new parameter for describing these margins. The micron margins are robust margins which indicate worst-case stability estimates with respect to the defined uncertainty. Worst-case flutter margins are computed for the F/A-18 SRA using uncertainty sets generated by flight data analysis. The robust margins demonstrate flight conditions for flutter may lie closer to the flight envelope than previously estimated by p-k analysis.

Parallel grid generation algorithm for distributed memory computers

NASA Technical Reports Server (NTRS)

Moitra, Stuti; Moitra, Anutosh

1994-01-01

A parallel grid-generation algorithm and its implementation on the Intel iPSC/860 computer are described. The grid-generation scheme is based on an algebraic formulation of homotopic relations. Methods for utilizing the inherent parallelism of the grid-generation scheme are described, and implementation of multiple levELs of parallelism on multiple instruction multiple data machines are indicated. The algorithm is capable of providing near orthogonality and spacing control at solid boundaries while requiring minimal interprocessor communications. Results obtained on the Intel hypercube for a blended wing-body configuration are used to demonstrate the effectiveness of the algorithm. Fortran implementations bAsed on the native programming model of the iPSC/860 computer and the Express system of software tools are reported. Computational gains in execution time speed-up ratios are given.

Phase computations and phase models for discrete molecular oscillators.

PubMed

Suvak, Onder; Demir, Alper

2012-06-11

Biochemical oscillators perform crucial functions in cells, e.g., they set up circadian clocks. The dynamical behavior of oscillators is best described and analyzed in terms of the scalar quantity, phase. A rigorous and useful definition for phase is based on the so-called isochrons of oscillators. Phase computation techniques for continuous oscillators that are based on isochrons have been used for characterizing the behavior of various types of oscillators under the influence of perturbations such as noise. In this article, we extend the applicability of these phase computation methods to biochemical oscillators as discrete molecular systems, upon the information obtained from a continuous-state approximation of such oscillators. In particular, we describe techniques for computing the instantaneous phase of discrete, molecular oscillators for stochastic simulation algorithm generated sample paths. We comment on the accuracies and derive certain measures for assessing the feasibilities of the proposed phase computation methods. Phase computation experiments on the sample paths of well-known biological oscillators validate our analyses. The impact of noise that arises from the discrete and random nature of the mechanisms that make up molecular oscillators can be characterized based on the phase computation techniques proposed in this article. The concept of isochrons is the natural choice upon which the phase notion of oscillators can be founded. The isochron-theoretic phase computation methods that we propose can be applied to discrete molecular oscillators of any dimension, provided that the oscillatory behavior observed in discrete-state does not vanish in a continuous-state approximation. Analysis of the full versatility of phase noise phenomena in molecular oscillators will be possible if a proper phase model theory is developed, without resorting to such approximations.

Phase computations and phase models for discrete molecular oscillators

PubMed Central

2012-01-01

Background Biochemical oscillators perform crucial functions in cells, e.g., they set up circadian clocks. The dynamical behavior of oscillators is best described and analyzed in terms of the scalar quantity, phase. A rigorous and useful definition for phase is based on the so-called isochrons of oscillators. Phase computation techniques for continuous oscillators that are based on isochrons have been used for characterizing the behavior of various types of oscillators under the influence of perturbations such as noise. Results In this article, we extend the applicability of these phase computation methods to biochemical oscillators as discrete molecular systems, upon the information obtained from a continuous-state approximation of such oscillators. In particular, we describe techniques for computing the instantaneous phase of discrete, molecular oscillators for stochastic simulation algorithm generated sample paths. We comment on the accuracies and derive certain measures for assessing the feasibilities of the proposed phase computation methods. Phase computation experiments on the sample paths of well-known biological oscillators validate our analyses. Conclusions The impact of noise that arises from the discrete and random nature of the mechanisms that make up molecular oscillators can be characterized based on the phase computation techniques proposed in this article. The concept of isochrons is the natural choice upon which the phase notion of oscillators can be founded. The isochron-theoretic phase computation methods that we propose can be applied to discrete molecular oscillators of any dimension, provided that the oscillatory behavior observed in discrete-state does not vanish in a continuous-state approximation. Analysis of the full versatility of phase noise phenomena in molecular oscillators will be possible if a proper phase model theory is developed, without resorting to such approximations. PMID:22687330

Probabilistic Methods for Structural Reliability and Risk

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

2007-01-01

A formal method is described to quantify structural reliability and risk in the presence of a multitude of uncertainties. The method is based on the materials behavior level where primitive variables with their respective scatters are used to describe that behavior. Computational simulation is then used to propagate those uncertainties to the structural scale where reliability and risk are usually specified. A sample case is described to illustrate the effectiveness, versatility, and maturity of the method. Typical results from this method demonstrate that the method is mature and that it can be used for future strategic projections and planning to assure better, cheaper, faster products for competitive advantages in world markets. The results also indicate that the methods are suitable for predicting remaining life in aging or deteriorating structures.

A method for evaluating the murine pulmonary vasculature using micro-computed tomography.

PubMed

Phillips, Michael R; Moore, Scott M; Shah, Mansi; Lee, Clara; Lee, Yueh Z; Faber, James E; McLean, Sean E

2017-01-01

Significant mortality and morbidity are associated with alterations in the pulmonary vasculature. While techniques have been described for quantitative morphometry of whole-lung arterial trees in larger animals, no methods have been described in mice. We report a method for the quantitative assessment of murine pulmonary arterial vasculature using high-resolution computed tomography scanning. Mice were harvested at 2 weeks, 4 weeks, and 3 months of age. The pulmonary artery vascular tree was pressure perfused to maximal dilation with a radio-opaque casting material with viscosity and pressure set to prevent capillary transit and venous filling. The lungs were fixed and scanned on a specimen computed tomography scanner at 8-μm resolution, and the vessels were segmented. Vessels were grouped into categories based on lumen diameter and branch generation. Robust high-resolution segmentation was achieved, permitting detailed quantitation of pulmonary vascular morphometrics. As expected, postnatal lung development was associated with progressive increase in small-vessel number and arterial branching complexity. These methods for quantitative analysis of the pulmonary vasculature in postnatal and adult mice provide a useful tool for the evaluation of mouse models of disease that affect the pulmonary vasculature. Copyright © 2016 Elsevier Inc. All rights reserved.

Survey of methods for secure connection to the internet

NASA Astrophysics Data System (ADS)

Matsui, Shouichi

1994-04-01

This paper describes a study of a security method of protecting inside network computers against outside miscreants and unwelcome visitors and a control method when these computers are connected with the Internet. In the present Internet, a method to encipher all data cannot be used, so that it is necessary to utilize PEM (Privacy Enhanced Mail) capable of the encipherment and conversion of secret information. For preventing miscreant access by eavesdropping password, one-time password is effective. The most cost-effective method is a firewall system. This system lies between the outside and inside network. By limiting computers that directly communicate with the Internet, control is centralized and inside network security is protected. If the security of firewall systems is strictly controlled under correct setting, security within the network can be secured even in open networks such as the Internet.

Real-time emergency forecasting technique for situation management systems

NASA Astrophysics Data System (ADS)

Kopytov, V. V.; Kharechkin, P. V.; Naumenko, V. V.; Tretyak, R. S.; Tebueva, F. B.

2018-05-01

The article describes the real-time emergency forecasting technique that allows increasing accuracy and reliability of forecasting results of any emergency computational model applied for decision making in situation management systems. Computational models are improved by the Improved Brown’s method applying fractal dimension to forecast short time series data being received from sensors and control systems. Reliability of emergency forecasting results is ensured by the invalid sensed data filtering according to the methods of correlation analysis.

Coupled-cluster computations of atomic nuclei

NASA Astrophysics Data System (ADS)

Hagen, G.; Papenbrock, T.; Hjorth-Jensen, M.; Dean, D. J.

2014-09-01

In the past decade, coupled-cluster theory has seen a renaissance in nuclear physics, with computations of neutron-rich and medium-mass nuclei. The method is efficient for nuclei with product-state references, and it describes many aspects of weakly bound and unbound nuclei. This report reviews the technical and conceptual developments of this method in nuclear physics, and the results of coupled-cluster calculations for nucleonic matter, and for exotic isotopes of helium, oxygen, calcium, and some of their neighbors.

Computational Fluid Dynamics of Whole-Body Aircraft

NASA Astrophysics Data System (ADS)

Agarwal, Ramesh

1999-01-01

The current state of the art in computational aerodynamics for whole-body aircraft flowfield simulations is described. Recent advances in geometry modeling, surface and volume grid generation, and flow simulation algorithms have led to accurate flowfield predictions for increasingly complex and realistic configurations. As a result, computational aerodynamics has emerged as a crucial enabling technology for the design and development of flight vehicles. Examples illustrating the current capability for the prediction of transport and fighter aircraft flowfields are presented. Unfortunately, accurate modeling of turbulence remains a major difficulty in the analysis of viscosity-dominated flows. In the future, inverse design methods, multidisciplinary design optimization methods, artificial intelligence technology, and massively parallel computer technology will be incorporated into computational aerodynamics, opening up greater opportunities for improved product design at substantially reduced costs.

A computer method for schedule processing and quick-time updating.

NASA Technical Reports Server (NTRS)

Mccoy, W. H.

1972-01-01

A schedule analysis program is presented which can be used to process any schedule with continuous flow and with no loops. Although generally thought of as a management tool, it has applicability to such extremes as music composition and computer program efficiency analysis. Other possibilities for its use include the determination of electrical power usage during some operation such as spacecraft checkout, and the determination of impact envelopes for the purpose of scheduling payloads in launch processing. At the core of the described computer method is an algorithm which computes the position of each activity bar on the output waterfall chart. The algorithm is basically a maximal-path computation which gives to each node in the schedule network the maximal path from the initial node to the given node.

Computational prediction of type III and IV secreted effectors in Gram-negative bacteria

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

McDermott, Jason E.; Corrigan, Abigail L.; Peterson, Elena S.

2011-01-01

In this review, we provide an overview of the methods employed by four recent papers that described novel methods for computational prediction of secreted effectors from type III and IV secretion systems in Gram-negative bacteria. The results of the studies in terms of performance at accurately predicting secreted effectors and similarities found between secretion signals that may reflect biologically relevant features for recognition. We discuss the web-based tools for secreted effector prediction described in these studies and announce the availability of our tool, the SIEVEserver (http://www.biopilot.org). Finally, we assess the accuracy of the three type III effector prediction methods onmore » a small set of proteins not known prior to the development of these tools that we have recently discovered and validated using both experimental and computational approaches. Our comparison shows that all methods use similar approaches and, in general arrive at similar conclusions. We discuss the possibility of an order-dependent motif in the secretion signal, which was a point of disagreement in the studies. Our results show that there may be classes of effectors in which the signal has a loosely defined motif, and others in which secretion is dependent only on compositional biases. Computational prediction of secreted effectors from protein sequences represents an important step toward better understanding the interaction between pathogens and hosts.« less

Computing pKa Values in Different Solvents by Electrostatic Transformation.

PubMed

Rossini, Emanuele; Netz, Roland R; Knapp, Ernst-Walter

2016-07-12

We introduce a method that requires only moderate computational effort to compute pKa values of small molecules in different solvents with an average accuracy of better than 0.7 pH units. With a known pKa value in one solvent, the electrostatic transform method computes the pKa value in any other solvent if the proton solvation energy is known in both considered solvents. To apply the electrostatic transform method to a molecule, the electrostatic solvation energies of the protonated and deprotonated molecular species are computed in the two considered solvents using a dielectric continuum to describe the solvent. This is demonstrated for 30 molecules belonging to 10 different molecular families by considering 77 measured pKa values in 4 different solvents: water, acetonitrile, dimethyl sulfoxide, and methanol. The electrostatic transform method can be applied to any other solvent if the proton solvation energy is known. It is exclusively based on physicochemical principles, not using any empirical fetch factors or explicit solvent molecules, to obtain agreement with measured pKa values and is therefore ready to be generalized to other solute molecules and solvents. From the computed pKa values, we obtained relative proton solvation energies, which agree very well with the proton solvation energies computed recently by ab initio methods, and used these energies in the present study.

A design automation framework for computational bioenergetics in biological networks.

PubMed

Angione, Claudio; Costanza, Jole; Carapezza, Giovanni; Lió, Pietro; Nicosia, Giuseppe

2013-10-01

The bioenergetic activity of mitochondria can be thoroughly investigated by using computational methods. In particular, in our work we focus on ATP and NADH, namely the metabolites representing the production of energy in the cell. We develop a computational framework to perform an exhaustive investigation at the level of species, reactions, genes and metabolic pathways. The framework integrates several methods implementing the state-of-the-art algorithms for many-objective optimization, sensitivity, and identifiability analysis applied to biological systems. We use this computational framework to analyze three case studies related to the human mitochondria and the algal metabolism of Chlamydomonas reinhardtii, formally described with algebraic differential equations or flux balance analysis. Integrating the results of our framework applied to interacting organelles would provide a general-purpose method for assessing the production of energy in a biological network.

Computer-aided head film analysis: the University of California San Francisco method.

PubMed

Baumrind, S; Miller, D M

1980-07-01

Computer technology is already assuming an important role in the management of orthodontic practices. The next 10 years are likely to see expansion in computer usage into the areas of diagnosis, treatment planning, and treatment-record keeping. In the areas of diagnosis and treatment planning, one of the first problems to be attacked will be the automation of head film analysis. The problems of constructing computer-aided systems for this purpose are considered herein in the light of the authors' 10 years of experience in developing a similar system for research purposes. The need for building in methods for automatic detection and correction of gross errors is discussed and the authors' method for doing so is presented. The construction of a rudimentary machine-readable data base for research and clinical purposes is described.

Relationship between coracoacromial arch and rotator cuff analysed by a computer-assisted method.

PubMed

Casino, Daniela; Bruni, Danilo; Zaffagnini, Stefano; Martelli, Sandra; Visani, Andrea; Alvarez, Pau Golanò; Marcacci, Maurilio

2008-06-01

In this paper we describe and assess the feasibility of a computer-assisted method which could be useful to investigate the mechanism of subacromial impingment of the shoulder. The relationship between the infraspinatus and supraspinatus and the coracoacromial (CA) arch during passive elevation and abduction are described. The methodology is based on the use of a tracker for recording surfaces and passive movements and data elaboration using dedicated software. In four cadavers, we observed that the minimal distances between the rotator cuff insertions and CA arch were realized at 45 degrees abduction between the acromion and infraspinatus, at 50-90 degrees elevation between the acromion and supraspinatus and also at 45-70 degrees abduction between the CA ligament and supraspinatus. This study showed that the proposed method is able to provide repeatable kinematic data (ICC > or = 0.90), numerical anatomical data comparable with the literature and, moreover, individual measurements on the shoulder joint. This preliminary results support the extension of the methodology to an in vivo protocol to be used during computer-assisted arthroscopic surgery. (c) 2008 John Wiley & Sons, Ltd.

Computer Series 41: Potential-Energy Surfaces and Transition-State Theory.

ERIC Educational Resources Information Center

Moss, S. J.; Coady, C. J.

1983-01-01

Describes computer programs involving the London-Eyring-Polany-Sato method (LEPS). The programs provide a valuable means of introducing students to potential energy surfaces and to the foundations of transition state theory. Program listings (with copies of student scripts) or programs on DOS 3.3 disc are available from authors. (JN)

Building Fossils in the Elementary School and Writing about Them Using Computers.

ERIC Educational Resources Information Center

Schlenker, Richard M.; Yoshida, Sarah

This material describes a fossil-building activity using sea shells, chicken bones, and plaster for grade one through three students. Related process skills, vocabulary, computer principles, time requirements, and materials are listed. Two methods of building the fossils are discussed. After building the fossils, classes may be divided into pairs…

Computed tomography guided localization of clinically occult breast carcinoma-the ''N'' skin guide

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

Kopans, D.B.; Meyer, J.E.

1982-10-01

Standard computed tomography (CT) can be used for the three-dimensional localization of clinically occult suspicious breast lesions whose exact position cannot be determined by standard mammographic views. A method is described that facilitates accurate preoperative needle localization using CT guidance, once the position of these lesions is defined.

Computational Studies Of Chemical Reactions: The Hnc-Hcn And Ch[subscript3]Nc-Ch[subscript3]Cn Isomerizations

ERIC Educational Resources Information Center

Halpern, Arthur M.

2006-01-01

The application of computational methods to the isomerization of hydrogen isocyanide to hydrogen cyanide, HNC-HCN is described. The logical extension to the exercise is presented to the isomerization of the methyl-substituted compounds, methylisocyanide and methylcyanide, Ch[subscript 3]NC-CH[subscript3]CN.

A Text-Computer Assisted Instruction Program as a Viable Alternative for Continuing Education in Laboratory Medicine.

ERIC Educational Resources Information Center

Bruce, A. Wayne

1986-01-01

Describes reasons for developing combined text and computer assisted instruction (CAI) teaching programs for delivery of continuing education to laboratory professionals, and mechanisms used for developing a CAI program on method evaluation in the clinical laboratory. Results of an evaluation of the software's cost effectiveness and instructional…

Balancing Curricular and Pedagogical Needs in Computational Construction Kits: Lessons from the DeltaTick Project

ERIC Educational Resources Information Center

Wilkerson-Jerde, Michelle; Wagh, Aditi; Wilensky, Uri

2015-01-01

To successfully integrate simulation and computational methods into K-12 STEM education, learning environments should be designed to help educators maintain balance between (a) addressing curricular content and practices and (b) attending to student knowledge and interests. We describe DeltaTick, a graphical simulation construction interface for…

An Empirical Generative Framework for Computational Modeling of Language Acquisition

ERIC Educational Resources Information Center

Waterfall, Heidi R.; Sandbank, Ben; Onnis, Luca; Edelman, Shimon

2010-01-01

This paper reports progress in developing a computer model of language acquisition in the form of (1) a generative grammar that is (2) algorithmically learnable from realistic corpus data, (3) viable in its large-scale quantitative performance and (4) psychologically real. First, we describe new algorithmic methods for unsupervised learning of…

How to Get from Cupertino to Boca Raton.

ERIC Educational Resources Information Center

Troxel, Duane K.; Chiavacci, Jim

1985-01-01

Describes seven methods to transfer data from Apple computer disks to IBM computer disks and vice versa: print out data and retype; use a commercial software package, optical-character reader, homemade cable, or modem to pass or transfer data directly; pay commercial data-transfer service; or store files on mainframe and download. (MBR)

IDEA Technical Report No. 2. Description of Data Base, 1976-77.

ERIC Educational Resources Information Center

Cashin, William E.; Slawson, Hugh M.

The data and computational procedures used by the IDEA system at Kansas State University (during the 1976-77 academic year) to interpret ratings of teacher performance are described in this technical report. The computations for each of the seven parts (evaluation, course description, students' self ratings, methods, additional questions,…

IDEA Technical Report No. 3. Description of Data Base, 1977-78.

ERIC Educational Resources Information Center

Cashin, William E.; Slawson, Hugh M.

The data and computational procedures used by the IDEA System during the 1977-78 academic year at Kansas State University to interpret ratings of teacher performance are described in this technical report. The computations for each of the seven parts (evaluation, course description, students' self-ratings, methods, additional questions, diagnostic…

Component-Based Approach for Educating Students in Bioinformatics

ERIC Educational Resources Information Center

Poe, D.; Venkatraman, N.; Hansen, C.; Singh, G.

2009-01-01

There is an increasing need for an effective method of teaching bioinformatics. Increased progress and availability of computer-based tools for educating students have led to the implementation of a computer-based system for teaching bioinformatics as described in this paper. Bioinformatics is a recent, hybrid field of study combining elements of…

Temperature dependent nonlinear metal matrix laminae behavior

NASA Technical Reports Server (NTRS)

Barrett, D. J.; Buesking, K. W.

1986-01-01

An analytical method is described for computing the nonlinear thermal and mechanical response of laminated plates. The material model focuses upon the behavior of metal matrix materials by relating the nonlinear composite response to plasticity effects in the matrix. The foundation of the analysis is the unidirectional material model which is used to compute the instantaneous properties of the lamina based upon the properties of the fibers and matrix. The unidirectional model assumes that the fibers properties are constant with temperature and assumes that the matrix can be modelled as a temperature dependent, bilinear, kinematically hardening material. An incremental approach is used to compute average stresses in the fibers and matrix caused by arbitrary mechanical and thermal loads. The layer model is incorporated in an incremental laminated plate theory to compute the nonlinear response of laminated metal matrix composites of general orientation and stacking sequence. The report includes comparisons of the method with other analytical approaches and compares theoretical calculations with measured experimental material behavior. A section is included which describes the limitations of the material model.

An Improved Azimuth Angle Estimation Method with a Single Acoustic Vector Sensor Based on an Active Sonar Detection System.

PubMed

Zhao, Anbang; Ma, Lin; Ma, Xuefei; Hui, Juan

2017-02-20

In this paper, an improved azimuth angle estimation method with a single acoustic vector sensor (AVS) is proposed based on matched filtering theory. The proposed method is mainly applied in an active sonar detection system. According to the conventional passive method based on complex acoustic intensity measurement, the mathematical and physical model of this proposed method is described in detail. The computer simulation and lake experiments results indicate that this method can realize the azimuth angle estimation with high precision by using only a single AVS. Compared with the conventional method, the proposed method achieves better estimation performance. Moreover, the proposed method does not require complex operations in frequencydomain and achieves computational complexity reduction.

Plasmid mapping computer program.

PubMed Central

Nolan, G P; Maina, C V; Szalay, A A

1984-01-01

Three new computer algorithms are described which rapidly order the restriction fragments of a plasmid DNA which has been cleaved with two restriction endonucleases in single and double digestions. Two of the algorithms are contained within a single computer program (called MPCIRC). The Rule-Oriented algorithm, constructs all logical circular map solutions within sixty seconds (14 double-digestion fragments) when used in conjunction with the Permutation method. The program is written in Apple Pascal and runs on an Apple II Plus Microcomputer with 64K of memory. A third algorithm is described which rapidly maps double digests and uses the above two algorithms as adducts. Modifications of the algorithms for linear mapping are also presented. PMID:6320105

Application of multigrid methods to the solution of liquid crystal equations on a SIMD computer

NASA Technical Reports Server (NTRS)

Farrell, Paul A.; Ruttan, Arden; Zeller, Reinhardt R.

1993-01-01

We will describe a finite difference code for computing the equilibrium configurations of the order-parameter tensor field for nematic liquid crystals in rectangular regions by minimization of the Landau-de Gennes Free Energy functional. The implementation of the free energy functional described here includes magnetic fields, quadratic gradient terms, and scalar bulk terms through the fourth order. Boundary conditions include the effects of strong surface anchoring. The target architectures for our implementation are SIMD machines, with interconnection networks which can be configured as 2 or 3 dimensional grids, such as the Wavetracer DTC. We also discuss the relative efficiency of a number of iterative methods for the solution of the linear systems arising from this discretization on such architectures.

Rapid high performance liquid chromatography method development with high prediction accuracy, using 5cm long narrow bore columns packed with sub-2microm particles and Design Space computer modeling.

PubMed

Fekete, Szabolcs; Fekete, Jeno; Molnár, Imre; Ganzler, Katalin

2009-11-06

Many different strategies of reversed phase high performance liquid chromatographic (RP-HPLC) method development are used today. This paper describes a strategy for the systematic development of ultrahigh-pressure liquid chromatographic (UHPLC or UPLC) methods using 5cmx2.1mm columns packed with sub-2microm particles and computer simulation (DryLab((R)) package). Data for the accuracy of computer modeling in the Design Space under ultrahigh-pressure conditions are reported. An acceptable accuracy for these predictions of the computer models is presented. This work illustrates a method development strategy, focusing on time reduction up to a factor 3-5, compared to the conventional HPLC method development and exhibits parts of the Design Space elaboration as requested by the FDA and ICH Q8R1. Furthermore this paper demonstrates the accuracy of retention time prediction at elevated pressure (enhanced flow-rate) and shows that the computer-assisted simulation can be applied with sufficient precision for UHPLC applications (p>400bar). Examples of fast and effective method development in pharmaceutical analysis, both for gradient and isocratic separations are presented.

A Textbook for a First Course in Computational Fluid Dynamics

NASA Technical Reports Server (NTRS)

Zingg, D. W.; Pulliam, T. H.; Nixon, David (Technical Monitor)

1999-01-01

This paper describes and discusses the textbook, Fundamentals of Computational Fluid Dynamics by Lomax, Pulliam, and Zingg, which is intended for a graduate level first course in computational fluid dynamics. This textbook emphasizes fundamental concepts in developing, analyzing, and understanding numerical methods for the partial differential equations governing the physics of fluid flow. Its underlying philosophy is that the theory of linear algebra and the attendant eigenanalysis of linear systems provides a mathematical framework to describe and unify most numerical methods in common use in the field of fluid dynamics. Two linear model equations, the linear convection and diffusion equations, are used to illustrate concepts throughout. Emphasis is on the semi-discrete approach, in which the governing partial differential equations (PDE's) are reduced to systems of ordinary differential equations (ODE's) through a discretization of the spatial derivatives. The ordinary differential equations are then reduced to ordinary difference equations (O(Delta)E's) using a time-marching method. This methodology, using the progression from PDE through ODE's to O(Delta)E's, together with the use of the eigensystems of tridiagonal matrices and the theory of O(Delta)E's, gives the book its distinctiveness and provides a sound basis for a deep understanding of fundamental concepts in computational fluid dynamics.

A Simple Introduction to Gröbner Basis Methods in String Phenomenology

NASA Astrophysics Data System (ADS)

Gray, James

In this talk I give an elementary introduction to the key algorithm used in recent applications of computational algebraic geometry to the subject of string phenomenology. I begin with a simple description of the algorithm itself and then give 3 examples of its use in physics. I describe how it can be used to obtain constraints on flux parameters, how it can simplify the equations describing vacua in 4d string models and lastly how it can be used to compute the vacuum space of the electroweak sector of the MSSM.

Spectrum orbit utilization program technical manual SOUP5 Version 3.8

NASA Technical Reports Server (NTRS)

Davidson, J.; Ottey, H. R.; Sawitz, P.; Zusman, F. S.

1984-01-01

The underlying engineering and mathematical models as well as the computational methods used by the SOUP5 analysis programs, which are part of the R2BCSAT-83 Broadcast Satellite Computational System, are described. Included are the algorithms used to calculate the technical parameters and references to the relevant technical literature. The system provides the following capabilities: requirements file maintenance, data base maintenance, elliptical satellite beam fitting to service areas, plan synthesis from specified requirements, plan analysis, and report generation/query. Each of these functions are briefly described.

Alternatives in Medical Education: Non-Animal Methods.

ERIC Educational Resources Information Center

Carlson, Peggy, Ed.

The technology explosion in medical education has led to the use of computer models, videotapes, interactive videos, and state-of-the-art simulators in medical training. This booklet describes alternatives to using animals in medical education. Although it is mainly intended to describe products applicable to medical school courses, high-quality,…

The Instructional Cost Index. A Simplified Approach to Interinstitutional Cost Comparison.

ERIC Educational Resources Information Center

Beatty, George, Jr.; And Others

The paper describes a simple, yet effective method of computing a comparative index of instructional costs. The Instructional Cost Index identifies direct cost differentials among instructional programs. Cost differentials are described in terms of differences among numerical values of variables that reflect fundamental academic and resource…

Damage Tolerance and Reliability of Turbine Engine Components

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

1999-01-01

A formal method is described to quantify structural damage tolerance and reliability in the presence of multitude of uncertainties in turbine engine components. The method is based at the materials behaviour level where primitive variables with their respective scatters are used to describe the behavior. Computational simulation is then used to propagate those uncertainties to the structural scale where damage tolerance and reliability are usually specified. Several sample cases are described to illustrate the effectiveness, versatility, and maturity of the method. Typical results from these methods demonstrate that the methods are mature and that they can be used for future strategic projections and planning to assure better, cheaper, faster, products for competitive advantages in world markets. These results also indicate that the methods are suitable for predicting remaining life in aging or deteriorating structures.

Damage Tolerance and Reliability of Turbine Engine Components

NASA Technical Reports Server (NTRS)

Chamis, Christos C.

1998-01-01

A formal method is described to quantify structural damage tolerance and reliability in the presence of multitude of uncertainties in turbine engine components. The method is based at the materials behavior level where primitive variables with their respective scatters are used to describe that behavior. Computational simulation is then used to propagate those uncertainties to the structural scale where damage tolerance and reliability are usually specified. Several sample cases are described to illustrate the effectiveness, versatility, and maturity of the method. Typical results from these methods demonstrate that the methods are mature and that they can be used for future strategic projections and planning to assure better, cheaper, faster products for competitive advantages in world markets. These results also indicate that the methods are suitable for predicting remaining life in aging or deteriorating structures.

Accurate de novo design of hyperstable constrained peptides

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

Bhardwaj, Gaurav; Mulligan, Vikram Khipple; Bahl, Christopher D.

Covalently-crosslinked peptides present attractive opportunities for developing new therapeutics. Lying between small molecule and protein therapeutics in size, natural crosslinked peptides play critical roles in signaling, virulence and immunity. Engineering novel peptides with precise control over their three-dimensional structures is a significant challenge. Here we describe the development of computational methods for de novo design of conformationally-restricted peptides, and the use of these methods to design hyperstable disulfide-stabilized miniproteins, heterochiral peptides, and N-C cyclic peptides. Experimentally-determined X-ray and NMR structures for 12 of the designs are nearly identical to the computational models. The computational design methods and stable scaffolds providemore » the basis for a new generation of peptide-based drugs.« less

Protein engineering and the use of molecular modeling and simulation: the case of heterodimeric Fc engineering.

PubMed

Spreter Von Kreudenstein, Thomas; Lario, Paula I; Dixit, Surjit B

2014-01-01

Computational and structure guided methods can make significant contributions to the development of solutions for difficult protein engineering problems, including the optimization of next generation of engineered antibodies. In this paper, we describe a contemporary industrial antibody engineering program, based on hypothesis-driven in silico protein optimization method. The foundational concepts and methods of computational protein engineering are discussed, and an example of a computational modeling and structure-guided protein engineering workflow is provided for the design of best-in-class heterodimeric Fc with high purity and favorable biophysical properties. We present the engineering rationale as well as structural and functional characterization data on these engineered designs. Copyright © 2013 Elsevier Inc. All rights reserved.

Fungible weights in logistic regression.

PubMed

Jones, Jeff A; Waller, Niels G

2016-06-01

In this article we develop methods for assessing parameter sensitivity in logistic regression models. To set the stage for this work, we first review Waller's (2008) equations for computing fungible weights in linear regression. Next, we describe 2 methods for computing fungible weights in logistic regression. To demonstrate the utility of these methods, we compute fungible logistic regression weights using data from the Centers for Disease Control and Prevention's (2010) Youth Risk Behavior Surveillance Survey, and we illustrate how these alternate weights can be used to evaluate parameter sensitivity. To make our work accessible to the research community, we provide R code (R Core Team, 2015) that will generate both kinds of fungible logistic regression weights. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

Extension of transonic flow computational concepts in the analysis of cavitated bearings

NASA Technical Reports Server (NTRS)

Vijayaraghavan, D.; Keith, T. G., Jr.; Brewe, D. E.

1990-01-01

An analogy between the mathematical modeling of transonic potential flow and the flow in a cavitating bearing is described. Based on the similarities, characteristics of the cavitated region and jump conditions across the film reformation and rupture fronts are developed using the method of weak solutions. The mathematical analogy is extended by utilizing a few computational concepts of transonic flow to numerically model the cavitating bearing. Methods of shock fitting and shock capturing are discussed. Various procedures used in transonic flow computations are adapted to bearing cavitation applications, for example, type differencing, grid transformation, an approximate factorization technique, and Newton's iteration method. These concepts have proved to be successful and have vastly improved the efficiency of numerical modeling of cavitated bearings.

Reconfigurable environmentally adaptive computing

NASA Technical Reports Server (NTRS)

Coxe, Robin L. (Inventor); Galica, Gary E. (Inventor)

2008-01-01

Described are methods and apparatus, including computer program products, for reconfigurable environmentally adaptive computing technology. An environmental signal representative of an external environmental condition is received. A processing configuration is automatically selected, based on the environmental signal, from a plurality of processing configurations. A reconfigurable processing element is reconfigured to operate according to the selected processing configuration. In some examples, the environmental condition is detected and the environmental signal is generated based on the detected condition.

Method of fan sound mode structure determination computer program user's manual: Microphone location program

NASA Technical Reports Server (NTRS)

Pickett, G. F.; Wells, R. A.; Love, R. A.

1977-01-01

A computer user's manual describing the operation and the essential features of the microphone location program is presented. The Microphone Location Program determines microphone locations that ensure accurate and stable results from the equation system used to calculate modal structures. As part of the computational procedure for the Microphone Location Program, a first-order measure of the stability of the equation system was indicated by a matrix 'conditioning' number.

Electro-Optic Data Acquisition and Processing.

DTIC Science & Technology

Methods for the analysis of electro - optic relaxation data are discussed. Emphasis is on numerical methods using high speed computers. A data acquisition system using a minicomputer for data manipulation is described. Relationship of the results obtained here to other possible uses is given. (Author)

Simplified procedure for computing the absorption of sound by the atmosphere

DOT National Transportation Integrated Search

2007-10-31

This paper describes a study that resulted in the development of a simplified : method for calculating attenuation by atmospheric-absorption for wide-band : sounds analyzed by one-third octave-band filters. The new method [referred to : herein as the...

A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method.

PubMed

Caricato, Marco

2013-07-28

The calculation of vertical electronic transition energies of molecular systems in solution with accurate quantum mechanical methods requires the use of approximate and yet reliable models to describe the effect of the solvent on the electronic structure of the solute. The polarizable continuum model (PCM) of solvation represents a computationally efficient way to describe this effect, especially when combined with coupled cluster (CC) methods. Two formalisms are available to compute transition energies within the PCM framework: State-Specific (SS) and Linear-Response (LR). The former provides a more complete account of the solute-solvent polarization in the excited states, while the latter is computationally very efficient (i.e., comparable to gas phase) and transition properties are well defined. In this work, I review the theory for the two formalisms within CC theory with a focus on their computational requirements, and present the first implementation of the LR-PCM formalism with the coupled cluster singles and doubles method (CCSD). Transition energies computed with LR- and SS-CCSD-PCM are presented, as well as a comparison between solvation models in the LR approach. The numerical results show that the two formalisms provide different absolute values of transition energy, but similar relative solvatochromic shifts (from nonpolar to polar solvents). The LR formalism may then be used to explore the solvent effect on multiple states and evaluate transition probabilities, while the SS formalism may be used to refine the description of specific states and for the exploration of excited state potential energy surfaces of solvated systems.

The SURE reliability analysis program

NASA Technical Reports Server (NTRS)

Butler, R. W.

1986-01-01

The SURE program is a new reliability tool for ultrareliable computer system architectures. The program is based on computational methods recently developed for the NASA Langley Research Center. These methods provide an efficient means for computing accurate upper and lower bounds for the death state probabilities of a large class of semi-Markov models. Once a semi-Markov model is described using a simple input language, the SURE program automatically computes the upper and lower bounds on the probability of system failure. A parameter of the model can be specified as a variable over a range of values directing the SURE program to perform a sensitivity analysis automatically. This feature, along with the speed of the program, makes it especially useful as a design tool.

The SURE Reliability Analysis Program

NASA Technical Reports Server (NTRS)

Butler, R. W.

1986-01-01

The SURE program is a new reliability analysis tool for ultrareliable computer system architectures. The program is based on computational methods recently developed for the NASA Langley Research Center. These methods provide an efficient means for computing accurate upper and lower bounds for the death state probabilities of a large class of semi-Markov models. Once a semi-Markov model is described using a simple input language, the SURE program automatically computes the upper and lower bounds on the probability of system failure. A parameter of the model can be specified as a variable over a range of values directing the SURE program to perform a sensitivity analysis automatically. This feature, along with the speed of the program, makes it especially useful as a design tool.

Automating FEA programming

NASA Technical Reports Server (NTRS)

Sharma, Naveen

1992-01-01

In this paper we briefly describe a combined symbolic and numeric approach for solving mathematical models on parallel computers. An experimental software system, PIER, is being developed in Common Lisp to synthesize computationally intensive and domain formulation dependent phases of finite element analysis (FEA) solution methods. Quantities for domain formulation like shape functions, element stiffness matrices, etc., are automatically derived using symbolic mathematical computations. The problem specific information and derived formulae are then used to generate (parallel) numerical code for FEA solution steps. A constructive approach to specify a numerical program design is taken. The code generator compiles application oriented input specifications into (parallel) FORTRAN77 routines with the help of built-in knowledge of the particular problem, numerical solution methods and the target computer.

Computer-Aided Engineering of Semiconductor Integrated Circuits

DTIC Science & Technology

1979-07-01

equation using a five point finite difference approximation. Section 4.3.6 describes the numerical techniques and iterative algorithms which are used...neighbor points. This is generally referred to as a five point finite difference scheme on a rectangular grid, as described below. The finite difference ...problems in steady state have been analyzed by the finite difference method [4. 16 ] [4.17 3 or finite element method [4. 18 3, [4. 19 3 as reported last

Inlets, ducts, and nozzles

NASA Technical Reports Server (NTRS)

Abbott, John M.; Anderson, Bernhard H.; Rice, Edward J.

1990-01-01

The internal fluid mechanics research program in inlets, ducts, and nozzles consists of a balanced effort between the development of computational tools (both parabolized Navier-Stokes and full Navier-Stokes) and the conduct of experimental research. The experiments are designed to better understand the fluid flow physics, to develop new or improved flow models, and to provide benchmark quality data sets for validation of the computational methods. The inlet, duct, and nozzle research program is described according to three major classifications of flow phenomena: (1) highly 3-D flow fields; (2) shock-boundary-layer interactions; and (3) shear layer control. Specific examples of current and future elements of the research program are described for each of these phenomenon. In particular, the highly 3-D flow field phenomenon is highlighted by describing the computational and experimental research program in transition ducts having a round-to-rectangular area variation. In the case of shock-boundary-layer interactions, the specific details of research for normal shock-boundary-layer interactions are described. For shear layer control, research in vortex generators and the use of aerodynamic excitation for enhancement of the jet mixing process are described.

A POSTERIORI ERROR ANALYSIS OF TWO STAGE COMPUTATION METHODS WITH APPLICATION TO EFFICIENT DISCRETIZATION AND THE PARAREAL ALGORITHM.

PubMed

Chaudhry, Jehanzeb Hameed; Estep, Don; Tavener, Simon; Carey, Varis; Sandelin, Jeff

2016-01-01

We consider numerical methods for initial value problems that employ a two stage approach consisting of solution on a relatively coarse discretization followed by solution on a relatively fine discretization. Examples include adaptive error control, parallel-in-time solution schemes, and efficient solution of adjoint problems for computing a posteriori error estimates. We describe a general formulation of two stage computations then perform a general a posteriori error analysis based on computable residuals and solution of an adjoint problem. The analysis accommodates various variations in the two stage computation and in formulation of the adjoint problems. We apply the analysis to compute "dual-weighted" a posteriori error estimates, to develop novel algorithms for efficient solution that take into account cancellation of error, and to the Parareal Algorithm. We test the various results using several numerical examples.

A Fourier transform with speed improvements for microprocessor applications

NASA Technical Reports Server (NTRS)

Lokerson, D. C.; Rochelle, R.

1980-01-01

A fast Fourier transform algorithm for the RCA 1802microprocessor was developed for spacecraft instrument applications. The computations were tailored for the restrictions an eight bit machine imposes. The algorithm incorporates some aspects of Walsh function sequency to improve operational speed. This method uses a register to add a value proportional to the period of the band being processed before each computation is to be considered. If the result overflows into the DF register, the data sample is used in computation; otherwise computation is skipped. This operation is repeated for each of the 64 data samples. This technique is used for both sine and cosine portions of the computation. The processing uses eight bit data, but because of the many computations that can increase the size of the coefficient, floating point form is used. A method to reduce the alias problem in the lower bands is also described.

SCI Identification (SCIDNT) program user's guide. [maximum likelihood method for linear rotorcraft models

NASA Technical Reports Server (NTRS)

1979-01-01

The computer program Linear SCIDNT which evaluates rotorcraft stability and control coefficients from flight or wind tunnel test data is described. It implements the maximum likelihood method to maximize the likelihood function of the parameters based on measured input/output time histories. Linear SCIDNT may be applied to systems modeled by linear constant-coefficient differential equations. This restriction in scope allows the application of several analytical results which simplify the computation and improve its efficiency over the general nonlinear case.

Evaluation of Rock Joint Coefficients

NASA Astrophysics Data System (ADS)

Audy, Ondřej; Ficker, Tomáš

2017-10-01

A computer method for evaluation of rock joint coefficients is described and several applications are presented. The method is based on two absolute numerical indicators that are formed by means of the Fourier replicas of rock joint profiles. The first indicator quantifies the vertical depth of profiles and the second indicator classifies wavy character of profiles. The absolute indicators have replaced the formerly used relative indicators that showed some artificial behavior in some cases. This contribution is focused on practical computations testing the functionality of the newly introduced indicators.

Protein Sorting Prediction.

PubMed

Nielsen, Henrik

2017-01-01

Many computational methods are available for predicting protein sorting in bacteria. When comparing them, it is important to know that they can be grouped into three fundamentally different approaches: signal-based, global-property-based and homology-based prediction. In this chapter, the strengths and drawbacks of each of these approaches is described through many examples of methods that predict secretion, integration into membranes, or subcellular locations in general. The aim of this chapter is to provide a user-level introduction to the field with a minimum of computational theory.

Fan Flutter Computations Using the Harmonic Balance Method

NASA Technical Reports Server (NTRS)

Bakhle, Milind A.; Thomas, Jeffrey P.; Reddy, T.S.R.

2009-01-01

An experimental forward-swept fan encountered flutter at part-speed conditions during wind tunnel testing. A new propulsion aeroelasticity code, based on a computational fluid dynamics (CFD) approach, was used to model the aeroelastic behavior of this fan. This threedimensional code models the unsteady flowfield due to blade vibrations using a harmonic balance method to solve the Navier-Stokes equations. This paper describes the flutter calculations and compares the results to experimental measurements and previous results from a time-accurate propulsion aeroelasticity code.

MRIVIEW: An interactive computational tool for investigation of brain structure and function

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

Ranken, D.; George, J.

MRIVIEW is a software system which uses image processing and visualization to provide neuroscience researchers with an integrated environment for combining functional and anatomical information. Key features of the software include semi-automated segmentation of volumetric head data and an interactive coordinate reconciliation method which utilizes surface visualization. The current system is a precursor to a computational brain atlas. We describe features this atlas will incorporate, including methods under development for visualizing brain functional data obtained from several different research modalities.

Computational simulation of composite structures with and without damage. M.S. Thesis Final Report

NASA Technical Reports Server (NTRS)

Wilt, Thomas F.

1994-01-01

A methodology is described which uses finite element analysis of various laminates to computationally simulate the effects of delamination damage initiation and growth on the structural behavior of laminated composite structures. The delamination area is expanded according to a set pattern. As the delamination area increases, how the structural response of the laminate changes with respect to buckling and strain energy release rate are investigated. Rules are presented for laminates of different configurations, materials and thickness. These results demonstrate that computational simulation methods can provide alternate methods to investigate the complex delamination damage mechanisms found in composite structures.

Method of mobile robot indoor navigation by artificial landmarks with use of computer vision

NASA Astrophysics Data System (ADS)

Glibin, E. S.; Shevtsov, A. A.; Enik, O. A.

2018-05-01

The article describes an algorithm of the mobile robot indoor navigation based on the use of visual odometry. The results of the experiment identifying calculation errors in the distance traveled on a slip are presented. It is shown that the use of computer vision allows one to correct erroneous coordinates of the robot with the help of artificial landmarks. The control system utilizing the proposed method has been realized on the basis of Arduino Mego 2560 controller and a single-board computer Raspberry Pi 3. The results of the experiment on the mobile robot navigation with the use of this control system are presented.

TEMPEST: A three-dimensional time-dependent computer program for hydrothermal analysis: Volume 1, Numerical methods and input instructions

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

Trent, D.S.; Eyler, L.L.; Budden, M.J.

This document describes the numerical methods, current capabilities, and the use of the TEMPEST (Version L, MOD 2) computer program. TEMPEST is a transient, three-dimensional, hydrothermal computer program that is designed to analyze a broad range of coupled fluid dynamic and heat transfer systems of particular interest to the Fast Breeder Reactor thermal-hydraulic design community. The full three-dimensional, time-dependent equations of motion, continuity, and heat transport are solved for either laminar or turbulent fluid flow, including heat diffusion and generation in both solid and liquid materials. 10 refs., 22 figs., 2 tabs.

Improved Method for Determining the Heat Capacity of Metals

ERIC Educational Resources Information Center

Barth, Roger; Moran, Michael J.

2014-01-01

An improved procedure for laboratory determination of the heat capacities of metals is described. The temperature of cold water is continuously recorded with a computer-interfaced temperature probe and the room temperature metal is added. The method is more accurate and faster than previous methods. It allows students to get accurate measurements…

General chemical kinetics computer program for static and flow reactions, with application to combustion and shock-tube kinetics

NASA Technical Reports Server (NTRS)

Bittker, D. A.; Scullin, V. J.

1972-01-01

A general chemical kinetics program is described for complex, homogeneous ideal-gas reactions in any chemical system. Its main features are flexibility and convenience in treating many different reaction conditions. The program solves numerically the differential equations describing complex reaction in either a static system or one-dimensional inviscid flow. Applications include ignition and combustion, shock wave reactions, and general reactions in a flowing or static system. An implicit numerical solution method is used which works efficiently for the extreme conditions of a very slow or a very fast reaction. The theory is described, and the computer program and users' manual are included.

Engineering and programming manual: Two-dimensional kinetic reference computer program (TDK)

NASA Technical Reports Server (NTRS)

Nickerson, G. R.; Dang, L. D.; Coats, D. E.

1985-01-01

The Two Dimensional Kinetics (TDK) computer program is a primary tool in applying the JANNAF liquid rocket thrust chamber performance prediction methodology. The development of a methodology that includes all aspects of rocket engine performance from analytical calculation to test measurements, that is physically accurate and consistent, and that serves as an industry and government reference is presented. Recent interest in rocket engines that operate at high expansion ratio, such as most Orbit Transfer Vehicle (OTV) engine designs, has required an extension of the analytical methods used by the TDK computer program. Thus, the version of TDK that is described in this manual is in many respects different from the 1973 version of the program. This new material reflects the new capabilities of the TDK computer program, the most important of which are described.

Development of a particle method of characteristics (PMOC) for one-dimensional shock waves

NASA Astrophysics Data System (ADS)

Hwang, Y.-H.

2018-03-01

In the present study, a particle method of characteristics is put forward to simulate the evolution of one-dimensional shock waves in barotropic gaseous, closed-conduit, open-channel, and two-phase flows. All these flow phenomena can be described with the same set of governing equations. The proposed scheme is established based on the characteristic equations and formulated by assigning the computational particles to move along the characteristic curves. Both the right- and left-running characteristics are traced and represented by their associated computational particles. It inherits the computational merits from the conventional method of characteristics (MOC) and moving particle method, but without their individual deficiencies. In addition, special particles with dual states deduced to the enforcement of the Rankine-Hugoniot relation are deliberately imposed to emulate the shock structure. Numerical tests are carried out by solving some benchmark problems, and the computational results are compared with available analytical solutions. From the derivation procedure and obtained computational results, it is concluded that the proposed PMOC will be a useful tool to replicate one-dimensional shock waves.

Regression relation for pure quantum states and its implications for efficient computing.

PubMed

Elsayed, Tarek A; Fine, Boris V

2013-02-15

We obtain a modified version of the Onsager regression relation for the expectation values of quantum-mechanical operators in pure quantum states of isolated many-body quantum systems. We use the insights gained from this relation to show that high-temperature time correlation functions in many-body quantum systems can be controllably computed without complete diagonalization of the Hamiltonians, using instead the direct integration of the Schrödinger equation for randomly sampled pure states. This method is also applicable to quantum quenches and other situations describable by time-dependent many-body Hamiltonians. The method implies exponential reduction of the computer memory requirement in comparison with the complete diagonalization. We illustrate the method by numerically computing infinite-temperature correlation functions for translationally invariant Heisenberg chains of up to 29 spins 1/2. Thereby, we also test the spin diffusion hypothesis and find it in a satisfactory agreement with the numerical results. Both the derivation of the modified regression relation and the justification of the computational method are based on the notion of quantum typicality.

Review of Sparse Representation-Based Classification Methods on EEG Signal Processing for Epilepsy Detection, Brain-Computer Interface and Cognitive Impairment

PubMed Central

Wen, Dong; Jia, Peilei; Lian, Qiusheng; Zhou, Yanhong; Lu, Chengbiao

2016-01-01

At present, the sparse representation-based classification (SRC) has become an important approach in electroencephalograph (EEG) signal analysis, by which the data is sparsely represented on the basis of a fixed dictionary or learned dictionary and classified based on the reconstruction criteria. SRC methods have been used to analyze the EEG signals of epilepsy, cognitive impairment and brain computer interface (BCI), which made rapid progress including the improvement in computational accuracy, efficiency and robustness. However, these methods have deficiencies in real-time performance, generalization ability and the dependence of labeled sample in the analysis of the EEG signals. This mini review described the advantages and disadvantages of the SRC methods in the EEG signal analysis with the expectation that these methods can provide the better tools for analyzing EEG signals. PMID:27458376

A self-adaptive-grid method with application to airfoil flow

NASA Technical Reports Server (NTRS)

Nakahashi, K.; Deiwert, G. S.

1985-01-01

A self-adaptive-grid method is described that is suitable for multidimensional steady and unsteady computations. Based on variational principles, a spring analogy is used to redistribute grid points in an optimal sense to reduce the overall solution error. User-specified parameters, denoting both maximum and minimum permissible grid spacings, are used to define the all-important constants, thereby minimizing the empiricism and making the method self-adaptive. Operator splitting and one-sided controls for orthogonality and smoothness are used to make the method practical, robust, and efficient. Examples are included for both steady and unsteady viscous flow computations about airfoils in two dimensions, as well as for a steady inviscid flow computation and a one-dimensional case. These examples illustrate the precise control the user has with the self-adaptive method and demonstrate a significant improvement in accuracy and quality of the solutions.

How Archimedes Helped Students to Unravel the Mystery of the Magical Number Pi

ERIC Educational Resources Information Center

Papadopoulos, Ioannis

2014-01-01

This paper describes a classroom experiment where students use techniques found in the history of mathematics to learn about an important mathematical idea. More precisely, sixth graders in a primary school follow Archimedes's method of exhaustion in order to compute the number p. Working in a computer environment, students inscribe and…

Solution of the Schrodinger Equation for One-Dimensional Anharmonic Potentials: An Undergraduate Computational Experiment

ERIC Educational Resources Information Center

Beddard, Godfrey S.

2011-01-01

A method of solving the Schrodinger equation using a basis set expansion is described and used to calculate energy levels and wavefunctions of the hindered rotation of ethane and the ring puckering of cyclopentene. The calculations were performed using a computer algebra package and the calculations are straightforward enough for undergraduates to…

Math modeling and computer mechanization for real time simulation of rotary-wing aircraft

NASA Technical Reports Server (NTRS)

Howe, R. M.

1979-01-01

Mathematical modeling and computer mechanization for real time simulation of rotary wing aircraft is discussed. Error analysis in the digital simulation of dynamic systems, such as rotary wing aircraft is described. The method for digital simulation of nonlinearities with discontinuities, such as exist in typical flight control systems and rotor blade hinges, is discussed.

Procedures for numerical analysis of circadian rhythms

PubMed Central

REFINETTI, ROBERTO; LISSEN, GERMAINE CORNÉ; HALBERG, FRANZ

2010-01-01

This article reviews various procedures used in the analysis of circadian rhythms at the populational, organismal, cellular and molecular levels. The procedures range from visual inspection of time plots and actograms to several mathematical methods of time series analysis. Computational steps are described in some detail, and additional bibliographic resources and computer programs are listed. PMID:23710111

General review of the MOSTAS computer code for wind turbines

NASA Technical Reports Server (NTRS)

Dungundji, J.; Wendell, J. H.

1981-01-01

The MOSTAS computer code for wind turbine analysis is reviewed, and techniques and methods used in its analyses are described. Impressions of its strengths and weakness, and recommendations for its application, modification, and further development are made. Basic techniques used in wind turbine stability and response analyses for systems with constant and periodic coefficients are reviewed.

A Computer Support System for the Entry and Analysis of Questionnaire Data.

ERIC Educational Resources Information Center

Shale, Douglas G.; Milinusic, Tomislav O.

This paper describes a computer support system that eliminated many of the problems associated with the usual methods of transcribing and analyzing questionnaire data. The system was created to support the course evaluation system at Athabasca University, a distance education university in Canada. The courses evaluated were all home study courses,…

FuelCalc: A Method for Estimating Fuel Characteristics

Treesearch

Elizabeth Reinhardt; Duncan Lutes; Joe Scott

2006-01-01

This paper describes the FuelCalc computer program. FuelCalc is a tool to compute surface and canopy fuel loads and characteristics from inventory data, to support fuel treatment decisions by simulating effects of a wide range of silvicultural treatments on surface fuels and canopy fuels, and to provide linkages to stand visualization, fire behavior and fire effects...

Proficiency Level--A Fuzzy Variable in Computer Learner Corpora

ERIC Educational Resources Information Center

Carlsen, Cecilie

2012-01-01

This article focuses on the proficiency level of texts in Computer Learner Corpora (CLCs). A claim is made that proficiency levels are often poorly defined in CLC design, and that the methods used for level assignment of corpus texts are not always adequate. Proficiency level can therefore, best be described as a fuzzy variable in CLCs,…

A procedure for calculating daily moisture stress and its utility in regressions of growth and weather

Treesearch

Robert Zahner; Albert R. Stage

1966-01-01

A method is described for computing daily values of moisture stress on forest vegetation, or water deficits, based on the differences between Thornthwaite's potential evapotranspiration and computed soil-moisture depletion. More realistic functions are used for soil-moisture depletion on specific soil types than have been customary. These functions relate daily...

Conformal anomaly of some 2-d Z (n) models

NASA Astrophysics Data System (ADS)

William, Peter

1991-01-01

We describe a numerical calculation of the conformal anomaly in the case of some two-dimensional statistical models undergoing a second-order phase transition, utilizing a recently developed method to compute the partition function exactly. This computation is carried out on a massively parallel CM2 machine, using the finite size scaling behaviour of the free energy.

Bayes' theorem application in the measure information diagnostic value assessment

NASA Astrophysics Data System (ADS)

Orzechowski, Piotr D.; Makal, Jaroslaw; Nazarkiewicz, Andrzej

2006-03-01

The paper presents Bayesian method application in the measure information diagnostic value assessment that is used in the computer-aided diagnosis system. The computer system described here has been created basing on the Bayesian Network and is used in Benign Prostatic Hyperplasia (BPH) diagnosis. The graphic diagnostic model enables to juxtapose experts' knowledge with data.

Development of the Glenn-Heat-Transfer (Glenn-HT) Computer Code to Enable Time-Filtered Navier Stokes (TFNS) Simulations and Application to Film Cooling on a Flat Plate Through Long Cooling Tubes

NASA Technical Reports Server (NTRS)

Ameri, Ali A.; Shyam, Vikram; Rigby, David; Poinsatte, Phillip; Thurman, Douglas; Steinthorsson, Erlendur

2014-01-01

Computational fluid dynamics (CFD) analysis using Reynolds-averaged Navier-Stokes (RANS) formulation for turbomachinery-related flows has enabled improved engine component designs. RANS methodology has limitations that are related to its inability to accurately describe the spectrum of flow phenomena encountered in engines. Examples of flows that are difficult to compute accurately with RANS include phenomena such as laminar/turbulent transition, turbulent mixing due to mixing of streams, and separated flows. Large eddy simulation (LES) can improve accuracy but at a considerably higher cost. In recent years, hybrid schemes that take advantage of both unsteady RANS and LES have been proposed. This study investigated an alternative scheme, the time-filtered Navier-Stokes (TFNS) method applied to compressible flows. The method developed by Shih and Liu was implemented in the Glenn-Heat-Transfer (Glenn-HT) code and applied to film-cooling flows. In this report the method and its implementation is briefly described. The film effectiveness results obtained for film cooling from a row of 30deg holes with a pitch of 3.0 diameters emitting air at a nominal density ratio of unity and two blowing ratios of 0.5 and 1.0 are shown. Flow features under those conditions are also described.

Development of the Glenn Heat-Transfer (Glenn-HT) Computer Code to Enable Time-Filtered Navier-Stokes (TFNS) Simulations and Application to Film Cooling on a Flat Plate Through Long Cooling Tubes

NASA Technical Reports Server (NTRS)

Ameri, Ali; Shyam, Vikram; Rigby, David; Poinsatte, Phillip; Thurman, Douglas; Steinthorsson, Erlendur

2014-01-01

Computational fluid dynamics (CFD) analysis using Reynolds-averaged Navier-Stokes (RANS) formulation for turbomachinery-related flows has enabled improved engine component designs. RANS methodology has limitations that are related to its inability to accurately describe the spectrum of flow phenomena encountered in engines. Examples of flows that are difficult to compute accurately with RANS include phenomena such as laminar/turbulent transition, turbulent mixing due to mixing of streams, and separated flows. Large eddy simulation (LES) can improve accuracy but at a considerably higher cost. In recent years, hybrid schemes that take advantage of both unsteady RANS and LES have been proposed. This study investigated an alternative scheme, the time-filtered Navier-Stokes (TFNS) method applied to compressible flows. The method developed by Shih and Liu was implemented in the Glenn-Heat-Transfer (Glenn-HT) code and applied to film-cooling flows. In this report the method and its implementation is briefly described. The film effectiveness results obtained for film cooling from a row of 30deg holes with a pitch of 3.0 diameters emitting air at a nominal density ratio of unity and two blowing ratios of 0.5 and 1.0 are shown. Flow features under those conditions are also described.

Computational compliance criteria in water hammer modelling

NASA Astrophysics Data System (ADS)

Urbanowicz, Kamil

2017-10-01

Among many numerical methods (finite: difference, element, volume etc.) used to solve the system of partial differential equations describing unsteady pipe flow, the method of characteristics (MOC) is most appreciated. With its help, it is possible to examine the effect of numerical discretisation carried over the pipe length. It was noticed, based on the tests performed in this study, that convergence of the calculation results occurred on a rectangular grid with the division of each pipe of the analysed system into at least 10 elements. Therefore, it is advisable to introduce computational compliance criteria (CCC), which will be responsible for optimal discretisation of the examined system. The results of this study, based on the assumption of various values of the Courant-Friedrichs-Levy (CFL) number, indicate also that the CFL number should be equal to one for optimum computational results. Application of the CCC criterion to own written and commercial computer programmes based on the method of characteristics will guarantee fast simulations and the necessary computational coherence.

Massively parallel sparse matrix function calculations with NTPoly

NASA Astrophysics Data System (ADS)

Dawson, William; Nakajima, Takahito

2018-04-01

We present NTPoly, a massively parallel library for computing the functions of sparse, symmetric matrices. The theory of matrix functions is a well developed framework with a wide range of applications including differential equations, graph theory, and electronic structure calculations. One particularly important application area is diagonalization free methods in quantum chemistry. When the input and output of the matrix function are sparse, methods based on polynomial expansions can be used to compute matrix functions in linear time. We present a library based on these methods that can compute a variety of matrix functions. Distributed memory parallelization is based on a communication avoiding sparse matrix multiplication algorithm. OpenMP task parallellization is utilized to implement hybrid parallelization. We describe NTPoly's interface and show how it can be integrated with programs written in many different programming languages. We demonstrate the merits of NTPoly by performing large scale calculations on the K computer.

Method to predict external store carriage characteristics at transonic speeds

NASA Technical Reports Server (NTRS)

Rosen, Bruce S.

1988-01-01

Development of a computational method for prediction of external store carriage characteristics at transonic speeds is described. The geometric flexibility required for treatment of pylon-mounted stores is achieved by computing finite difference solutions on a five-level embedded grid arrangement. A completely automated grid generation procedure facilitates applications. Store modeling capability consists of bodies of revolution with multiple fore and aft fins. A body-conforming grid improves the accuracy of the computed store body flow field. A nonlinear relaxation scheme developed specifically for modified transonic small disturbance flow equations enhances the method's numerical stability and accuracy. As a result, treatment of lower aspect ratio, more highly swept and tapered wings is possible. A limited supersonic freestream capability is also provided. Pressure, load distribution, and force/moment correlations show good agreement with experimental data for several test cases. A detailed computer program description for the Transonic Store Carriage Loads Prediction (TSCLP) Code is included.

Probabilistic Structural Analysis Methods (PSAM) for select space propulsion system components, part 2

NASA Technical Reports Server (NTRS)

1991-01-01

The technical effort and computer code enhancements performed during the sixth year of the Probabilistic Structural Analysis Methods program are summarized. Various capabilities are described to probabilistically combine structural response and structural resistance to compute component reliability. A library of structural resistance models is implemented in the Numerical Evaluations of Stochastic Structures Under Stress (NESSUS) code that included fatigue, fracture, creep, multi-factor interaction, and other important effects. In addition, a user interface was developed for user-defined resistance models. An accurate and efficient reliability method was developed and was successfully implemented in the NESSUS code to compute component reliability based on user-selected response and resistance models. A risk module was developed to compute component risk with respect to cost, performance, or user-defined criteria. The new component risk assessment capabilities were validated and demonstrated using several examples. Various supporting methodologies were also developed in support of component risk assessment.

An efficient nonlinear finite-difference approach in the computational modeling of the dynamics of a nonlinear diffusion-reaction equation in microbial ecology.

PubMed

Macías-Díaz, J E; Macías, Siegfried; Medina-Ramírez, I E

2013-12-01

In this manuscript, we present a computational model to approximate the solutions of a partial differential equation which describes the growth dynamics of microbial films. The numerical technique reported in this work is an explicit, nonlinear finite-difference methodology which is computationally implemented using Newton's method. Our scheme is compared numerically against an implicit, linear finite-difference discretization of the same partial differential equation, whose computer coding requires an implementation of the stabilized bi-conjugate gradient method. Our numerical results evince that the nonlinear approach results in a more efficient approximation to the solutions of the biofilm model considered, and demands less computer memory. Moreover, the positivity of initial profiles is preserved in the practice by the nonlinear scheme proposed. Copyright © 2013 Elsevier Ltd. All rights reserved.

Transonic Flow Field Analysis for Wing-Fuselage Configurations

NASA Technical Reports Server (NTRS)

Boppe, C. W.

1980-01-01

A computational method for simulating the aerodynamics of wing-fuselage configurations at transonic speeds is developed. The finite difference scheme is characterized by a multiple embedded mesh system coupled with a modified or extended small disturbance flow equation. This approach permits a high degree of computational resolution in addition to coordinate system flexibility for treating complex realistic aircraft shapes. To augment the analysis method and permit applications to a wide range of practical engineering design problems, an arbitrary fuselage geometry modeling system is incorporated as well as methodology for computing wing viscous effects. Configuration drag is broken down into its friction, wave, and lift induced components. Typical computed results for isolated bodies, isolated wings, and wing-body combinations are presented. The results are correlated with experimental data. A computer code which employs this methodology is described.

Scalable Parameter Estimation for Genome-Scale Biochemical Reaction Networks

PubMed Central

Kaltenbacher, Barbara; Hasenauer, Jan

2017-01-01

Mechanistic mathematical modeling of biochemical reaction networks using ordinary differential equation (ODE) models has improved our understanding of small- and medium-scale biological processes. While the same should in principle hold for large- and genome-scale processes, the computational methods for the analysis of ODE models which describe hundreds or thousands of biochemical species and reactions are missing so far. While individual simulations are feasible, the inference of the model parameters from experimental data is computationally too intensive. In this manuscript, we evaluate adjoint sensitivity analysis for parameter estimation in large scale biochemical reaction networks. We present the approach for time-discrete measurement and compare it to state-of-the-art methods used in systems and computational biology. Our comparison reveals a significantly improved computational efficiency and a superior scalability of adjoint sensitivity analysis. The computational complexity is effectively independent of the number of parameters, enabling the analysis of large- and genome-scale models. Our study of a comprehensive kinetic model of ErbB signaling shows that parameter estimation using adjoint sensitivity analysis requires a fraction of the computation time of established methods. The proposed method will facilitate mechanistic modeling of genome-scale cellular processes, as required in the age of omics. PMID:28114351

Computing the stability of steady-state solutions of mathematical models of the electrical activity in the heart.

PubMed

Tveito, Aslak; Skavhaug, Ola; Lines, Glenn T; Artebrant, Robert

2011-08-01

Instabilities in the electro-chemical resting state of the heart can generate ectopic waves that in turn can initiate arrhythmias. We derive methods for computing the resting state for mathematical models of the electro-chemical process underpinning a heartbeat, and we estimate the stability of the resting state by invoking the largest real part of the eigenvalues of a linearized model. The implementation of the methods is described and a number of numerical experiments illustrate the feasibility of the methods. In particular, we test the methods for problems where we can compare the solutions with analytical results, and problems where we have solutions computed by independent software. The software is also tested for a fairly realistic 3D model. Copyright © 2011 Elsevier Ltd. All rights reserved.

Pressure algorithm for elliptic flow calculations with the PDF method

NASA Technical Reports Server (NTRS)

Anand, M. S.; Pope, S. B.; Mongia, H. C.

1991-01-01

An algorithm to determine the mean pressure field for elliptic flow calculations with the probability density function (PDF) method is developed and applied. The PDF method is a most promising approach for the computation of turbulent reacting flows. Previous computations of elliptic flows with the method were in conjunction with conventional finite volume based calculations that provided the mean pressure field. The algorithm developed and described here permits the mean pressure field to be determined within the PDF calculations. The PDF method incorporating the pressure algorithm is applied to the flow past a backward-facing step. The results are in good agreement with data for the reattachment length, mean velocities, and turbulence quantities including triple correlations.

Numerical Simulations Of High-Altitude Aerothermodynamics Of A Prospective Spacecraft Model

NASA Astrophysics Data System (ADS)

Vashchenkov, P. V.; Kaskovsky, A. V.; Krylov, A. N.; Ivanov, M. S.

2011-05-01

The paper describes the computations of aerothermodynamic characteristics of a promising spacecraft (Prospective Piloted Transport System) along its de- scent trajectory at altitudes from 120 to 60 km. The computations are performed by the DSMC method with the use of the SMILE software system and by the engineering technique (local bridging method) with the use of the RuSat software system. The influence of real gas effects (excitation of rotational and vibrational energy modes and chemical reactions) on aerothermodynamic characteristics of the vehicle is studied. A comparison of results obtained by the approximate engineering method and the DSMC method allow the accuracy of prediction of aerodynamic characteristics by the local bridging method to be estimated.

VORSTAB: A computer program for calculating lateral-directional stability derivatives with vortex flow effect

NASA Technical Reports Server (NTRS)

Lan, C. Edward

1985-01-01

A computer program based on the Quasi-Vortex-Lattice Method of Lan is presented for calculating longitudinal and lateral-directional aerodynamic characteristics of nonplanar wing-body combination. The method is based on the assumption of inviscid subsonic flow. Both attached and vortex-separated flows are treated. For the vortex-separated flow, the calculation is based on the method of suction analogy. The effect of vortex breakdown is accounted for by an empirical method. A summary of the theoretical method, program capabilities, input format, output variables and program job control set-up are described. Three test cases are presented as guides for potential users of the code.

Computation of tightly-focused laser beams in the FDTD method

PubMed Central

Çapoğlu, İlker R.; Taflove, Allen; Backman, Vadim

2013-01-01

We demonstrate how a tightly-focused coherent TEMmn laser beam can be computed in the finite-difference time-domain (FDTD) method. The electromagnetic field around the focus is decomposed into a plane-wave spectrum, and approximated by a finite number of plane waves injected into the FDTD grid using the total-field/scattered-field (TF/SF) method. We provide an error analysis, and guidelines for the discrete approximation. We analyze the scattering of the beam from layered spaces and individual scatterers. The described method should be useful for the simulation of confocal microscopy and optical data storage. An implementation of the method can be found in our free and open source FDTD software (“Angora”). PMID:23388899

Computation of tightly-focused laser beams in the FDTD method.

PubMed

Capoğlu, Ilker R; Taflove, Allen; Backman, Vadim

2013-01-14

We demonstrate how a tightly-focused coherent TEMmn laser beam can be computed in the finite-difference time-domain (FDTD) method. The electromagnetic field around the focus is decomposed into a plane-wave spectrum, and approximated by a finite number of plane waves injected into the FDTD grid using the total-field/scattered-field (TF/SF) method. We provide an error analysis, and guidelines for the discrete approximation. We analyze the scattering of the beam from layered spaces and individual scatterers. The described method should be useful for the simulation of confocal microscopy and optical data storage. An implementation of the method can be found in our free and open source FDTD software ("Angora").

Computer method for identification of boiler transfer functions

NASA Technical Reports Server (NTRS)

Miles, J. H.

1971-01-01

An iterative computer method is described for identifying boiler transfer functions using frequency response data. An objective penalized performance measure and a nonlinear minimization technique are used to cause the locus of points generated by a transfer function to resemble the locus of points obtained from frequency response measurements. Different transfer functions can be tried until a satisfactory empirical transfer function to the system is found. To illustrate the method, some examples and some results from a study of a set of data consisting of measurements of the inlet impedance of a single tube forced flow boiler with inserts are given.

Computing observables in curved multifield models of inflation—A guide (with code) to the transport method

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

Dias, Mafalda; Seery, David; Frazer, Jonathan, E-mail: m.dias@sussex.ac.uk, E-mail: j.frazer@sussex.ac.uk, E-mail: a.liddle@sussex.ac.uk

We describe how to apply the transport method to compute inflationary observables in a broad range of multiple-field models. The method is efficient and encompasses scenarios with curved field-space metrics, violations of slow-roll conditions and turns of the trajectory in field space. It can be used for an arbitrary mass spectrum, including massive modes and models with quasi-single-field dynamics. In this note we focus on practical issues. It is accompanied by a Mathematica code which can be used to explore suitable models, or as a basis for further development.

Viscoelastic material inversion using Sierra-SD and ROL

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

Walsh, Timothy; Aquino, Wilkins; Ridzal, Denis

2014-11-01

In this report we derive frequency-domain methods for inverse characterization of the constitutive parameters of viscoelastic materials. The inverse problem is cast in a PDE-constrained optimization framework with efficient computation of gradients and Hessian vector products through matrix free operations. The abstract optimization operators for first and second derivatives are derived from first principles. Various methods from the Rapid Optimization Library (ROL) are tested on the viscoelastic inversion problem. The methods described herein are applied to compute the viscoelastic bulk and shear moduli of a foam block model, which was recently used in experimental testing for viscoelastic property characterization.

Analysis of New Composite Architectures

NASA Technical Reports Server (NTRS)

Whitcomb, John D.

1996-01-01

Efficient and accurate specialty finite elements methods to analyze textile composites were developed and are described. Textile composites present unique challenges to the analyst because of the large, complex 'microstructure'. The geometry of the microstructure is difficult to model and it introduces unusual free surface effects. The size of the microstructure complicates the use of traditional homogenization methods. The methods developed constitute considerable progress in addressing the modeling difficulties. The details of the methods and attended results obtained therefrom, are described in the various chapters included in Part 1 of the report. Specific conclusions and computer codes generated are included in Part 2 of the report.

Applications of asynoptic space - Time Fourier transform methods to scanning satellite measurements

NASA Technical Reports Server (NTRS)

Lait, Leslie R.; Stanford, John L.

1988-01-01

A method proposed by Salby (1982) for computing the zonal space-time Fourier transform of asynoptically acquired satellite data is discussed. The method and its relationship to other techniques are briefly described, and possible problems in applying it to real data are outlined. Examples of results obtained using this technique are given which demonstrate its sensitivity to small-amplitude signals. A number of waves are found which have previously been observed as well as two not heretofore reported. A possible extension of the method which could increase temporal and longitudinal resolution is described.

New methods for the numerical integration of ordinary differential equations and their application to the equations of motion of spacecraft

NASA Technical Reports Server (NTRS)

Banyukevich, A.; Ziolkovski, K.

1975-01-01

A number of hybrid methods for solving Cauchy problems are described on the basis of an evaluation of advantages of single and multiple-point numerical integration methods. The selection criterion is the principle of minimizing computer time. The methods discussed include the Nordsieck method, the Bulirsch-Stoer extrapolation method, and the method of recursive Taylor-Steffensen power series.

LOCAL ORTHOGONAL CUTTING METHOD FOR COMPUTING MEDIAL CURVES AND ITS BIOMEDICAL APPLICATIONS

PubMed Central

Einstein, Daniel R.; Dyedov, Vladimir

2010-01-01

Medial curves have a wide range of applications in geometric modeling and analysis (such as shape matching) and biomedical engineering (such as morphometry and computer assisted surgery). The computation of medial curves poses significant challenges, both in terms of theoretical analysis and practical efficiency and reliability. In this paper, we propose a definition and analysis of medial curves and also describe an efficient and robust method called local orthogonal cutting (LOC) for computing medial curves. Our approach is based on three key concepts: a local orthogonal decomposition of objects into substructures, a differential geometry concept called the interior center of curvature (ICC), and integrated stability and consistency tests. These concepts lend themselves to robust numerical techniques and result in an algorithm that is efficient and noise resistant. We illustrate the effectiveness and robustness of our approach with some highly complex, large-scale, noisy biomedical geometries derived from medical images, including lung airways and blood vessels. We also present comparisons of our method with some existing methods. PMID:20628546

Computation of the phase response curve: a direct numerical approach.

PubMed

Govaerts, W; Sautois, B

2006-04-01

Neurons are often modeled by dynamical systems--parameterized systems of differential equations. A typical behavioral pattern of neurons is periodic spiking; this corresponds to the presence of stable limit cycles in the dynamical systems model. The phase resetting and phase response curves (PRCs) describe the reaction of the spiking neuron to an input pulse at each point of the cycle. We develop a new method for computing these curves as a by-product of the solution of the boundary value problem for the stable limit cycle. The method is mathematically equivalent to the adjoint method, but our implementation is computationally much faster and more robust than any existing method. In fact, it can compute PRCs even where the limit cycle can hardly be found by time integration, for example, because it is close to another stable limit cycle. In addition, we obtain the discretized phase response curve in a form that is ideally suited for most applications. We present several examples and provide the implementation in a freely available Matlab code.

Computational Elucidation of Selectivities and Mechanisms Performed by Organometallic and Bioinorganic Catalysts

NASA Astrophysics Data System (ADS)

Grandner, Jessica Marie

Computational methods were used to determine the mechanisms and selectivities of organometallic-catalyzed reactions. The first half of the dissertation focuses on the study of metathesis catalysts in collaboration with the Grubbs group at CalTech. Chapter 1 describes the studies of the decomposition modes of several ruthenium-based metathesis catalysts. These studies were performed to better understand the decomposition of such catalysts in order to prevent decomposition (Chapter 1.2) or utilize decomposed catalysts for alternative reactions (Chapter 1.1). Chapter 2.1 describes the computational investigation of the origins of stereoretentive metathesis with ruthenium-based metathesis catalysts. These findings were then used to computationally design E-selective metathesis catalysts (Chapter 2.2). While the first half of the dissertation was centered around ruthenium catalysts, the second half of the dissertation pertains to iron-catalyzed reaction, in particular, iron-catalyzed reactions by P450 enzymes. The elements of Chapter 3 concentrate on the stereo- and chemo-selectivity of P450-catalyzed C-H hydroxylations. By combining multiple computational methods, the inherent activity of the iron-oxo catalyst and the influence of the active site on such reactions were illuminated. These discoveries allow for the engineering of new substrates and mutant enzymes for tailored C-H hydroxylation. While the mechanism of C-H hydroxylations catalyzed by P450 enzymes has been well studied, there are several P450-catalyzed transformations for which the mechanism is unknown. The components of Chapter 4 describe the use of computations to determine the mechanisms of complex, multi-step reactions catalyzed by P450s. The determination of these mechanisms elucidates how these enzymes react with various functional groups and substrate architectures and allows for a better understanding of how drug-like compounds may be broken down by human P450s.

An efficient formulation of robot arm dynamics for control and computer simulation

NASA Astrophysics Data System (ADS)

Lee, C. S. G.; Nigam, R.

This paper describes an efficient formulation of the dynamic equations of motion of industrial robots based on the Lagrange formulation of d'Alembert's principle. This formulation, as applied to a PUMA robot arm, results in a set of closed form second order differential equations with cross product terms. They are not as efficient in computation as those formulated by the Newton-Euler method, but provide a better analytical model for control analysis and computer simulation. Computational complexities of this dynamic model together with other models are tabulated for discussion.

The silicon synapse or, neural net computing.

PubMed

Frenger, P

1989-01-01

Recent developments have rekindled interest in the electronic neural network, a form of parallel computer architecture loosely based on the nervous system of living creatures. This paper describes the elements of neural net computers, reviews the historical milestones in their development, and lists the advantages and disadvantages of their use. Methods for software simulation of neural network systems on existing computers, as well as creation of hardware analogues, are given. The most successful applications of these techniques, involving emulation of biological system responses, are presented. The author's experiences with neural net systems are discussed.

An Improved Azimuth Angle Estimation Method with a Single Acoustic Vector Sensor Based on an Active Sonar Detection System

PubMed Central

Zhao, Anbang; Ma, Lin; Ma, Xuefei; Hui, Juan

2017-01-01

In this paper, an improved azimuth angle estimation method with a single acoustic vector sensor (AVS) is proposed based on matched filtering theory. The proposed method is mainly applied in an active sonar detection system. According to the conventional passive method based on complex acoustic intensity measurement, the mathematical and physical model of this proposed method is described in detail. The computer simulation and lake experiments results indicate that this method can realize the azimuth angle estimation with high precision by using only a single AVS. Compared with the conventional method, the proposed method achieves better estimation performance. Moreover, the proposed method does not require complex operations in frequency-domain and achieves computational complexity reduction. PMID:28230763

EMUstack: An open source route to insightful electromagnetic computation via the Bloch mode scattering matrix method

NASA Astrophysics Data System (ADS)

Sturmberg, Björn C. P.; Dossou, Kokou B.; Lawrence, Felix J.; Poulton, Christopher G.; McPhedran, Ross C.; Martijn de Sterke, C.; Botten, Lindsay C.

2016-05-01

We describe EMUstack, an open-source implementation of the Scattering Matrix Method (SMM) for solving field problems in layered media. The fields inside nanostructured layers are described in terms of Bloch modes that are found using the Finite Element Method (FEM). Direct access to these modes allows the physical intuition of thin film optics to be extended to complex structures. The combination of the SMM and the FEM makes EMUstack ideally suited for studying lossy, high-index contrast structures, which challenge conventional SMMs.

Knowledge Discovery from Climate Data using Graph-Based Methods

NASA Astrophysics Data System (ADS)

Steinhaeuser, K.

2012-04-01

Climate and Earth sciences have recently experienced a rapid transformation from a historically data-poor to a data-rich environment, thus bringing them into the realm of the Fourth Paradigm of scientific discovery - a term coined by the late Jim Gray (Hey et al. 2009), the other three being theory, experimentation and computer simulation. In particular, climate-related observations from remote sensors on satellites and weather radars, in situ sensors and sensor networks, as well as outputs of climate or Earth system models from large-scale simulations, provide terabytes of spatio-temporal data. These massive and information-rich datasets offer a significant opportunity for advancing climate science and our understanding of the global climate system, yet current analysis techniques are not able to fully realize their potential benefits. We describe a class of computational approaches, specifically from the data mining and machine learning domains, which may be novel to the climate science domain and can assist in the analysis process. Computer scientists have developed spatial and spatio-temporal analysis techniques for a number of years now, and many of them may be applicable and/or adaptable to problems in climate science. We describe a large-scale, NSF-funded project aimed at addressing climate science question using computational analysis methods; team members include computer scientists, statisticians, and climate scientists from various backgrounds. One of the major thrusts is in the development of graph-based methods, and several illustrative examples of recent work in this area will be presented.

Interferograms, schlieren, and shadowgraphs constructed from real- and ideal-gas, two- and three-dimensional computed flowfields

NASA Technical Reports Server (NTRS)

Yates, Leslie A.

1993-01-01

The construction of interferograms, schlieren, and shadowgraphs from computed flowfield solutions permits one-to-one comparisons of computed and experimental results. A method of constructing these images from both ideal- and real-gas, two and three-dimensional computed flowfields is described. The computational grids can be structured or unstructured, and multiple grids are an option. Constructed images are shown for several types of computed flows including nozzle, wake, and reacting flows; comparisons to experimental images are also shown. In addition, th sensitivity of these images to errors in the flowfield solution is demonstrated, and the constructed images can be used to identify problem areas in the computations.

Interferograms, Schlieren, and Shadowgraphs Constructed from Real- and Ideal-Gas, Two- and Three-Dimensional Computed Flowfields

NASA Technical Reports Server (NTRS)

Yates, Leslie A.

1992-01-01

The construction of interferograms, schlieren, and shadowgraphs from computed flowfield solutions permits one-to-one comparisons of computed and experimental results. A method for constructing these images from both ideal- and real-gas, two- and three-dimensional computed flowfields is described. The computational grids can be structured or unstructured, and multiple grids are an option. Constructed images are shown for several types of computed flows including nozzle, wake, and reacting flows; comparisons to experimental images are also shown. In addition, the sensitivity of these images to errors in the flowfield solution is demonstrated, and the constructed images can be used to identify problem areas in the computations.

Restricted access processor - An application of computer security technology

NASA Technical Reports Server (NTRS)

Mcmahon, E. M.

1985-01-01

This paper describes a security guard device that is currently being developed by Computer Sciences Corporation (CSC). The methods used to provide assurance that the system meets its security requirements include the system architecture, a system security evaluation, and the application of formal and informal verification techniques. The combination of state-of-the-art technology and the incorporation of new verification procedures results in a demonstration of the feasibility of computer security technology for operational applications.

Reconstruction method for fluorescent X-ray computed tomography by least-squares method using singular value decomposition

NASA Astrophysics Data System (ADS)

Yuasa, T.; Akiba, M.; Takeda, T.; Kazama, M.; Hoshino, A.; Watanabe, Y.; Hyodo, K.; Dilmanian, F. A.; Akatsuka, T.; Itai, Y.

1997-02-01

We describe a new attenuation correction method for fluorescent X-ray computed tomography (FXCT) applied to image nonradioactive contrast materials in vivo. The principle of the FXCT imaging is that of computed tomography of the first generation. Using monochromatized synchrotron radiation from the BLNE-5A bending-magnet beam line of Tristan Accumulation Ring in KEK, Japan, we studied phantoms with the FXCT method, and we succeeded in delineating a 4-mm-diameter channel filled with a 500 /spl mu/g I/ml iodine solution in a 20-mm-diameter acrylic cylindrical phantom. However, to detect smaller iodine concentrations, attenuation correction is needed. We present a correction method based on the equation representing the measurement process. The discretized equation system is solved by the least-squares method using the singular value decomposition. The attenuation correction method is applied to the projections by the Monte Carlo simulation and the experiment to confirm its effectiveness.

A real-time digital program for estimating aircraft stability and control parameters from flight test data by using the maximum likelihood method

NASA Technical Reports Server (NTRS)

Grove, R. D.; Mayhew, S. C.

1973-01-01

A computer program (Langley program C1123) has been developed for estimating aircraft stability and control parameters from flight test data. These parameters are estimated by the maximum likelihood estimation procedure implemented on a real-time digital simulation system, which uses the Control Data 6600 computer. This system allows the investigator to interact with the program in order to obtain satisfactory results. Part of this system, the control and display capabilities, is described for this program. This report also describes the computer program by presenting the program variables, subroutines, flow charts, listings, and operational features. Program usage is demonstrated with a test case using pseudo or simulated flight data.

Development of upwind schemes for the Euler equations

NASA Technical Reports Server (NTRS)

Chakravarthy, Sukumar R.

1987-01-01

Described are many algorithmic and computational aspects of upwind schemes and their second-order accurate formulations based on Total-Variation-Diminishing (TVD) approaches. An operational unification of the underlying first-order scheme is first presented encompassing Godunov's, Roe's, Osher's, and Split-Flux methods. For higher order versions, the preprocessing and postprocessing approaches to constructing TVD discretizations are considered. TVD formulations can be used to construct relaxation methods for unfactored implicit upwind schemes, which in turn can be exploited to construct space-marching procedures for even the unsteady Euler equations. A major part of the report describes time- and space-marching procedures for solving the Euler equations in 2-D, 3-D, Cartesian, and curvilinear coordinates. Along with many illustrative examples, several results of efficient computations on 3-D supersonic flows with subsonic pockets are presented.

Long range Debye-Hückel correction for computation of grid-based electrostatic forces between biomacromolecules

PubMed Central

2014-01-01

Background Brownian dynamics (BD) simulations can be used to study very large molecular systems, such as models of the intracellular environment, using atomic-detail structures. Such simulations require strategies to contain the computational costs, especially for the computation of interaction forces and energies. A common approach is to compute interaction forces between macromolecules by precomputing their interaction potentials on three-dimensional discretized grids. For long-range interactions, such as electrostatics, grid-based methods are subject to finite size errors. We describe here the implementation of a Debye-Hückel correction to the grid-based electrostatic potential used in the SDA BD simulation software that was applied to simulate solutions of bovine serum albumin and of hen egg white lysozyme. Results We found that the inclusion of the long-range electrostatic correction increased the accuracy of both the protein-protein interaction profiles and the protein diffusion coefficients at low ionic strength. Conclusions An advantage of this method is the low additional computational cost required to treat long-range electrostatic interactions in large biomacromolecular systems. Moreover, the implementation described here for BD simulations of protein solutions can also be applied in implicit solvent molecular dynamics simulations that make use of gridded interaction potentials. PMID:25045516

MetaboTools: A comprehensive toolbox for analysis of genome-scale metabolic models

DOE PAGES

Aurich, Maike K.; Fleming, Ronan M. T.; Thiele, Ines

2016-08-03

Metabolomic data sets provide a direct read-out of cellular phenotypes and are increasingly generated to study biological questions. Previous work, by us and others, revealed the potential of analyzing extracellular metabolomic data in the context of the metabolic model using constraint-based modeling. With the MetaboTools, we make our methods available to the broader scientific community. The MetaboTools consist of a protocol, a toolbox, and tutorials of two use cases. The protocol describes, in a step-wise manner, the workflow of data integration, and computational analysis. The MetaboTools comprise the Matlab code required to complete the workflow described in the protocol. Tutorialsmore » explain the computational steps for integration of two different data sets and demonstrate a comprehensive set of methods for the computational analysis of metabolic models and stratification thereof into different phenotypes. The presented workflow supports integrative analysis of multiple omics data sets. Importantly, all analysis tools can be applied to metabolic models without performing the entire workflow. Taken together, the MetaboTools constitute a comprehensive guide to the intra-model analysis of extracellular metabolomic data from microbial, plant, or human cells. In conclusion, this computational modeling resource offers a broad set of computational analysis tools for a wide biomedical and non-biomedical research community.« less

Development of a Model for Some Aspects of University Policy. Technical Report.

ERIC Educational Resources Information Center

Goossens, J. L. M.; And Others

A method to calculate the need for academic staff per faculty, based on educational programs and numbers of students, is described which is based on quantitative relations between programs, student enrollment, and total budget. The model is described schematically and presented in a mathematical form adapted to computer processing. Its application…

Extended memory management under RTOS

NASA Technical Reports Server (NTRS)

Plummer, M.

1981-01-01

A technique for extended memory management in ROLM 1666 computers using FORTRAN is presented. A general software system is described for which the technique can be ideally applied. The memory manager interface with the system is described. The protocols by which the manager is invoked are presented, as well as the methods used by the manager.

An enquiry into the method of paired comparison: reliability, scaling, and Thurstone's Law of Comparative Judgment

Treesearch

Thomas C. Brown; George L. Peterson

2009-01-01

The method of paired comparisons is used to measure individuals' preference orderings of items presented to them as discrete binary choices. This paper reviews the theory and application of the paired comparison method, describes a new computer program available for eliciting the choices, and presents an analysis of methods for scaling paired choice data to...

FFT-based computation of the bioheat transfer equation for the HCC ultrasound surgery therapy modeling.

PubMed

Dillenseger, Jean-Louis; Esneault, Simon; Garnier, Carole

2008-01-01

This paper describes a modeling method of the tissue temperature evolution over time in hyperthermia. More precisely, this approach is used to simulate the hepatocellular carcinoma curative treatment by a percutaneous high intensity ultrasound surgery. The tissue temperature evolution over time is classically described by Pennes' bioheat transfer equation which is generally solved by a finite difference method. In this paper we will present a method where the bioheat transfer equation can be algebraically solved after a Fourier transformation over the space coordinates. The implementation and boundary conditions of this method will be shown and compared with the finite difference method.

An Immersed Boundary Method for Solving the Compressible Navier-Stokes Equations with Fluid Structure Interaction

NASA Technical Reports Server (NTRS)

Brehm, Christoph; Barad, Michael F.; Kiris, Cetin C.

2016-01-01

An immersed boundary method for the compressible Navier-Stokes equation and the additional infrastructure that is needed to solve moving boundary problems and fully coupled fluid-structure interaction is described. All the methods described in this paper were implemented in NASA's LAVA solver framework. The underlying immersed boundary method is based on the locally stabilized immersed boundary method that was previously introduced by the authors. In the present paper this method is extended to account for all aspects that are involved for fluid structure interaction simulations, such as fast geometry queries and stencil computations, the treatment of freshly cleared cells, and the coupling of the computational fluid dynamics solver with a linear structural finite element method. The current approach is validated for moving boundary problems with prescribed body motion and fully coupled fluid structure interaction problems in 2D and 3D. As part of the validation procedure, results from the second AIAA aeroelastic prediction workshop are also presented. The current paper is regarded as a proof of concept study, while more advanced methods for fluid structure interaction are currently being investigated, such as geometric and material nonlinearities, and advanced coupling approaches.

A generalized theory for the design of contraction cones and other low speed ducts

NASA Technical Reports Server (NTRS)

Barger, R. L.; Bowen, J. T.

1972-01-01

A generalization of the Tsien method of contraction cone design is described. The design velocity distribution is expressed in such a form that the required high order derivatives can be obtained by recursion rather than by numerical or analytic differentiation. The method is applicable to the design of diffusers and converging-diverging ducts as well as contraction cones. The computer program is described and a FORTRAN listing of the program is provided.

I Move: systematic development of a web-based computer tailored physical activity intervention, based on motivational interviewing and self-determination theory

PubMed Central

2014-01-01

Background This article describes the systematic development of the I Move intervention: a web-based computer tailored physical activity promotion intervention, aimed at increasing and maintaining physical activity among adults. This intervention is based on the theoretical insights and practical applications of self-determination theory and motivational interviewing. Methods/design Since developing interventions in a systemically planned way increases the likelihood of effectiveness, we used the Intervention Mapping protocol to develop the I Move intervention. In this article, we first describe how we proceeded through each of the six steps of the Intervention Mapping protocol. After that, we describe the content of the I Move intervention and elaborate on the planned randomized controlled trial. Discussion By integrating self-determination theory and motivational interviewing in web-based computer tailoring, the I Move intervention introduces a more participant-centered approach than traditional tailored interventions. Adopting this approach might enhance computer tailored physical activity interventions both in terms of intervention effectiveness and user appreciation. We will evaluate this in an randomized controlled trial, by comparing the I Move intervention to a more traditional web-based computer tailored intervention. Trial registration NTR4129 PMID:24580802

First-arrival traveltime computation for quasi-P waves in 2D transversely isotropic media using Fermat’s principle-based fast marching

NASA Astrophysics Data System (ADS)

Hu, Jiangtao; Cao, Junxing; Wang, Huazhong; Wang, Xingjian; Jiang, Xudong

2017-12-01

First-arrival traveltime computation for quasi-P waves in transversely isotropic (TI) media is the key component of tomography and depth migration. It is appealing to use the fast marching method in isotropic media as it efficiently computes traveltime along an expanding wavefront. It uses the finite difference method to solve the eikonal equation. However, applying the fast marching method in anisotropic media faces challenges because the anisotropy introduces additional nonlinearity in the eikonal equation and solving this nonlinear eikonal equation with the finite difference method is challenging. To address this problem, we present a Fermat’s principle-based fast marching method to compute traveltime in two-dimensional TI media. This method is applicable in both vertical and tilted TI (VTI and TTI) media. It computes traveltime along an expanding wavefront using Fermat’s principle instead of the eikonal equation. Thus, it does not suffer from the nonlinearity of the eikonal equation in TI media. To compute traveltime using Fermat’s principle, the explicit expression of group velocity in TI media is required to describe the ray propagation. The moveout approximation is adopted to obtain the explicit expression of group velocity. Numerical examples on both VTI and TTI models show that the traveltime contour obtained by the proposed method matches well with the wavefront from the wave equation. This shows that the proposed method could be used in depth migration and tomography.

Computational Chemistry in the Pharmaceutical Industry: From Childhood to Adolescence.

PubMed

Hillisch, Alexander; Heinrich, Nikolaus; Wild, Hanno

2015-12-01

Computational chemistry within the pharmaceutical industry has grown into a field that proactively contributes to many aspects of drug design, including target selection and lead identification and optimization. While methodological advancements have been key to this development, organizational developments have been crucial to our success as well. In particular, the interaction between computational and medicinal chemistry and the integration of computational chemistry into the entire drug discovery process have been invaluable. Over the past ten years we have shaped and developed a highly efficient computational chemistry group for small-molecule drug discovery at Bayer HealthCare that has significantly impacted the clinical development pipeline. In this article we describe the setup and tasks of the computational group and discuss external collaborations. We explain what we have found to be the most valuable and productive methods and discuss future directions for computational chemistry method development. We share this information with the hope of igniting interesting discussions around this topic. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

An efficient algorithm to compute marginal posterior genotype probabilities for every member of a pedigree with loops

PubMed Central

2009-01-01

Background Marginal posterior genotype probabilities need to be computed for genetic analyses such as geneticcounseling in humans and selective breeding in animal and plant species. Methods In this paper, we describe a peeling based, deterministic, exact algorithm to compute efficiently genotype probabilities for every member of a pedigree with loops without recourse to junction-tree methods from graph theory. The efficiency in computing the likelihood by peeling comes from storing intermediate results in multidimensional tables called cutsets. Computing marginal genotype probabilities for individual i requires recomputing the likelihood for each of the possible genotypes of individual i. This can be done efficiently by storing intermediate results in two types of cutsets called anterior and posterior cutsets and reusing these intermediate results to compute the likelihood. Examples A small example is used to illustrate the theoretical concepts discussed in this paper, and marginal genotype probabilities are computed at a monogenic disease locus for every member in a real cattle pedigree. PMID:19958551

Transforming Clinical Imaging Data for Virtual Reality Learning Objects

ERIC Educational Resources Information Center

Trelease, Robert B.; Rosset, Antoine

2008-01-01

Advances in anatomical informatics, three-dimensional (3D) modeling, and virtual reality (VR) methods have made computer-based structural visualization a practical tool for education. In this article, the authors describe streamlined methods for producing VR "learning objects," standardized interactive software modules for anatomical sciences…

Design and Effects of Scenario Educational Software.

ERIC Educational Resources Information Center

Keegan, Mark

1993-01-01

Describes the development of educational computer software called scenario software that was designed to incorporate advances in cognitive, affective, and physiological research. Instructional methods are outlined; the need to change from didactic methods to discovery learning is explained; and scenario software design features are discussed. (24…

Nonlinear Localized Dissipative Structures for Long-Time Solution of Wave Equation

DTIC Science & Technology

2009-07-01

are described in this chapter. These details are required to compute interference. WC can be used to generate constant arrival time ( Eikonal phase...complicated using Eikonal schemes. Some recent developments in Eikonal methods [2] can treat multiple arrival times but, these methods require extra

Probabilistic analysis of tsunami hazards

USGS Publications Warehouse

Geist, E.L.; Parsons, T.

2006-01-01

Determining the likelihood of a disaster is a key component of any comprehensive hazard assessment. This is particularly true for tsunamis, even though most tsunami hazard assessments have in the past relied on scenario or deterministic type models. We discuss probabilistic tsunami hazard analysis (PTHA) from the standpoint of integrating computational methods with empirical analysis of past tsunami runup. PTHA is derived from probabilistic seismic hazard analysis (PSHA), with the main difference being that PTHA must account for far-field sources. The computational methods rely on numerical tsunami propagation models rather than empirical attenuation relationships as in PSHA in determining ground motions. Because a number of source parameters affect local tsunami runup height, PTHA can become complex and computationally intensive. Empirical analysis can function in one of two ways, depending on the length and completeness of the tsunami catalog. For site-specific studies where there is sufficient tsunami runup data available, hazard curves can primarily be derived from empirical analysis, with computational methods used to highlight deficiencies in the tsunami catalog. For region-wide analyses and sites where there are little to no tsunami data, a computationally based method such as Monte Carlo simulation is the primary method to establish tsunami hazards. Two case studies that describe how computational and empirical methods can be integrated are presented for Acapulco, Mexico (site-specific) and the U.S. Pacific Northwest coastline (region-wide analysis).

Sensitivity analysis for aeroacoustic and aeroelastic design of turbomachinery blades

NASA Technical Reports Server (NTRS)

Lorence, Christopher B.; Hall, Kenneth C.

1995-01-01

A new method for computing the effect that small changes in the airfoil shape and cascade geometry have on the aeroacoustic and aeroelastic behavior of turbomachinery cascades is presented. The nonlinear unsteady flow is assumed to be composed of a nonlinear steady flow plus a small perturbation unsteady flow that is harmonic in time. First, the full potential equation is used to describe the behavior of the nonlinear mean (steady) flow through a two-dimensional cascade. The small disturbance unsteady flow through the cascade is described by the linearized Euler equations. Using rapid distortion theory, the unsteady velocity is split into a rotational part that contains the vorticity and an irrotational part described by a scalar potential. The unsteady vorticity transport is described analytically in terms of the drift and stream functions computed from the steady flow. Hence, the solution of the linearized Euler equations may be reduced to a single inhomogeneous equation for the unsteady potential. The steady flow and small disturbance unsteady flow equations are discretized using bilinear quadrilateral isoparametric finite elements. The nonlinear mean flow solution and streamline computational grid are computed simultaneously using Newton iteration. At each step of the Newton iteration, LU decomposition is used to solve the resulting set of linear equations. The unsteady flow problem is linear, and is also solved using LU decomposition. Next, a sensitivity analysis is performed to determine the effect small changes in cascade and airfoil geometry have on the mean and unsteady flow fields. The sensitivity analysis makes use of the nominal steady and unsteady flow LU decompositions so that no additional matrices need to be factored. Hence, the present method is computationally very efficient. To demonstrate how the sensitivity analysis may be used to redesign cascades, a compressor is redesigned for improved aeroelastic stability and two different fan exit guide vanes are redesigned for reduced downstream radiated noise. In addition, a framework detailing how the two-dimensional version of the method may be used to redesign three-dimensional geometries is presented.

Quantum speedup of Monte Carlo methods.

PubMed

Montanaro, Ashley

2015-09-08

Monte Carlo methods use random sampling to estimate numerical quantities which are hard to compute deterministically. One important example is the use in statistical physics of rapidly mixing Markov chains to approximately compute partition functions. In this work, we describe a quantum algorithm which can accelerate Monte Carlo methods in a very general setting. The algorithm estimates the expected output value of an arbitrary randomized or quantum subroutine with bounded variance, achieving a near-quadratic speedup over the best possible classical algorithm. Combining the algorithm with the use of quantum walks gives a quantum speedup of the fastest known classical algorithms with rigorous performance bounds for computing partition functions, which use multiple-stage Markov chain Monte Carlo techniques. The quantum algorithm can also be used to estimate the total variation distance between probability distributions efficiently.

Transonic CFD applications at Boeing

NASA Technical Reports Server (NTRS)

Tinoco, E. N.

1989-01-01

The use of computational methods for three dimensional transonic flow design and analysis at the Boeing Company is presented. A range of computational tools consisting of production tools for every day use by project engineers, expert user tools for special applications by computational researchers, and an emerging tool which may see considerable use in the near future are described. These methods include full potential and Euler solvers, some coupled to three dimensional boundary layer analysis methods, for transonic flow analysis about nacelle, wing-body, wing-body-strut-nacelle, and complete aircraft configurations. As the examples presented show, such a toolbox of codes is necessary for the variety of applications typical of an industrial environment. Such a toolbox of codes makes possible aerodynamic advances not previously achievable in a timely manner, if at all.

Quantum speedup of Monte Carlo methods

PubMed Central

Montanaro, Ashley

2015-01-01

Monte Carlo methods use random sampling to estimate numerical quantities which are hard to compute deterministically. One important example is the use in statistical physics of rapidly mixing Markov chains to approximately compute partition functions. In this work, we describe a quantum algorithm which can accelerate Monte Carlo methods in a very general setting. The algorithm estimates the expected output value of an arbitrary randomized or quantum subroutine with bounded variance, achieving a near-quadratic speedup over the best possible classical algorithm. Combining the algorithm with the use of quantum walks gives a quantum speedup of the fastest known classical algorithms with rigorous performance bounds for computing partition functions, which use multiple-stage Markov chain Monte Carlo techniques. The quantum algorithm can also be used to estimate the total variation distance between probability distributions efficiently. PMID:26528079

Computation of elementary modes: a unifying framework and the new binary approach

PubMed Central

Gagneur, Julien; Klamt, Steffen

2004-01-01

Background Metabolic pathway analysis has been recognized as a central approach to the structural analysis of metabolic networks. The concept of elementary (flux) modes provides a rigorous formalism to describe and assess pathways and has proven to be valuable for many applications. However, computing elementary modes is a hard computational task. In recent years we assisted in a multiplication of algorithms dedicated to it. We require a summarizing point of view and a continued improvement of the current methods. Results We show that computing the set of elementary modes is equivalent to computing the set of extreme rays of a convex cone. This standard mathematical representation provides a unified framework that encompasses the most prominent algorithmic methods that compute elementary modes and allows a clear comparison between them. Taking lessons from this benchmark, we here introduce a new method, the binary approach, which computes the elementary modes as binary patterns of participating reactions from which the respective stoichiometric coefficients can be computed in a post-processing step. We implemented the binary approach in FluxAnalyzer 5.1, a software that is free for academics. The binary approach decreases the memory demand up to 96% without loss of speed giving the most efficient method available for computing elementary modes to date. Conclusions The equivalence between elementary modes and extreme ray computations offers opportunities for employing tools from polyhedral computation for metabolic pathway analysis. The new binary approach introduced herein was derived from this general theoretical framework and facilitates the computation of elementary modes in considerably larger networks. PMID:15527509

Zonal methods for the parallel execution of range-limited N-body simulations

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

Bowers, Kevin J.; Dror, Ron O.; Shaw, David E.

2007-01-20

Particle simulations in fields ranging from biochemistry to astrophysics require the evaluation of interactions between all pairs of particles separated by less than some fixed interaction radius. The applicability of such simulations is often limited by the time required for calculation, but the use of massive parallelism to accelerate these computations is typically limited by inter-processor communication requirements. Recently, Snir [M. Snir, A note on N-body computations with cutoffs, Theor. Comput. Syst. 37 (2004) 295-318] and Shaw [D.E. Shaw, A fast, scalable method for the parallel evaluation of distance-limited pairwise particle interactions, J. Comput. Chem. 26 (2005) 1318-1328] independently introducedmore » two distinct methods that offer asymptotic reductions in the amount of data transferred between processors. In the present paper, we show that these schemes represent special cases of a more general class of methods, and introduce several new algorithms in this class that offer practical advantages over all previously described methods for a wide range of problem parameters. We also show that several of these algorithms approach an approximate lower bound on inter-processor data transfer.« less

Signal analysis techniques for incipient failure detection in turbomachinery

NASA Technical Reports Server (NTRS)

Coffin, T.

1985-01-01

Signal analysis techniques for the detection and classification of incipient mechanical failures in turbomachinery were developed, implemented and evaluated. Signal analysis techniques available to describe dynamic measurement characteristics are reviewed. Time domain and spectral methods are described, and statistical classification in terms of moments is discussed. Several of these waveform analysis techniques were implemented on a computer and applied to dynamic signals. A laboratory evaluation of the methods with respect to signal detection capability is described. Plans for further technique evaluation and data base development to characterize turbopump incipient failure modes from Space Shuttle main engine (SSME) hot firing measurements are outlined.

An M-step preconditioned conjugate gradient method for parallel computation

NASA Technical Reports Server (NTRS)

Adams, L.

1983-01-01

This paper describes a preconditioned conjugate gradient method that can be effectively implemented on both vector machines and parallel arrays to solve sparse symmetric and positive definite systems of linear equations. The implementation on the CYBER 203/205 and on the Finite Element Machine is discussed and results obtained using the method on these machines are given.

Addition of flexible body option to the TOLA computer program, part 1

NASA Technical Reports Server (NTRS)

Dick, J. W.; Benda, B. J.

1975-01-01

This report describes a flexible body option that was developed and added to the Takeoff and Landing Analysis (TOLA) computer program. The addition of the flexible body option to TOLA allows it to be used to study essentially any conventional type airplane in the ground operating environment. It provides the capability to predict the total motion of selected points on the analytical methods incorporated in the program and operating instructions for the option are described. A program listing is included along with several example problems to aid in interpretation of the operating instructions and to illustrate program usage.

Study to design and develop remote manipulator system

NASA Technical Reports Server (NTRS)

Hill, J. W.; Sword, A. J.

1973-01-01

Human performance measurement techniques for remote manipulation tasks and remote sensing techniques for manipulators are described for common manipulation tasks, performance is monitored by means of an on-line computer capable of measuring the joint angles of both master and slave arms as a function of time. The computer programs allow measurements of the operator's strategy and physical quantities such as task time and power consumed. The results are printed out after a test run to compare different experimental conditions. For tracking tasks, we describe a method of displaying errors in three dimensions and measuring the end-effector position in three dimensions.

Probabilistic Structural Analysis Methods for select space propulsion system components (PSAM). Volume 2: Literature surveys of critical Space Shuttle main engine components

NASA Technical Reports Server (NTRS)

Rajagopal, K. R.

1992-01-01

The technical effort and computer code development is summarized. Several formulations for Probabilistic Finite Element Analysis (PFEA) are described with emphasis on the selected formulation. The strategies being implemented in the first-version computer code to perform linear, elastic PFEA is described. The results of a series of select Space Shuttle Main Engine (SSME) component surveys are presented. These results identify the critical components and provide the information necessary for probabilistic structural analysis. Volume 2 is a summary of critical SSME components.

Modern Teaching Methods in Physics with the Aid of Original Computer Codes and Graphical Representations

ERIC Educational Resources Information Center

Ivanov, Anisoara; Neacsu, Andrei

2011-01-01

This study describes the possibility and advantages of utilizing simple computer codes to complement the teaching techniques for high school physics. The authors have begun working on a collection of open source programs which allow students to compare the results and graphics from classroom exercises with the correct solutions and further more to…

APA Summit on Medical Student Education Task Force on Informatics and Technology: Learning about Computers and Applying Computer Technology to Education and Practice

ERIC Educational Resources Information Center

Hilty, Donald M.; Hales, Deborah J.; Briscoe, Greg; Benjamin, Sheldon; Boland, Robert J.; Luo, John S.; Chan, Carlyle H.; Kennedy, Robert S.; Karlinsky, Harry; Gordon, Daniel B.; Yager, Joel; Yellowlees, Peter M.

2006-01-01

Objective: This article provides a brief overview of important issues for educators regarding medical education and technology. Methods: The literature describes key concepts, prototypical technology tools, and model programs. A work group of psychiatric educators was convened three times by phone conference to discuss the literature. Findings…

Filling the gap between biology and computer science

PubMed Central

Aguilar-Ruiz, Jesús S; Moore, Jason H; Ritchie, Marylyn D

2008-01-01

This editorial introduces BioData Mining, a new journal which publishes research articles related to advances in computational methods and techniques for the extraction of useful knowledge from heterogeneous biological data. We outline the aims and scope of the journal, introduce the publishing model and describe the open peer review policy, which fosters interaction within the research community. PMID:18822148

GIM code user's manual for the STAR-100 computer. [for generating numerical analogs of the conversion laws

NASA Technical Reports Server (NTRS)

Spradley, L.; Pearson, M.

1979-01-01

The General Interpolants Method (GIM), a three dimensional, time dependent, hybrid procedure for generating numerical analogs of the conversion laws, is described. The Navier-Stokes equations written for an Eulerian system are considered. The conversion of the GIM code to the STAR-100 computer, and the implementation of 'GIM-ON-STAR' is discussed.

Grid connected integrated community energy system. Phase II: final state 2 report. Cost benefit analysis, operating costs and computer simulation

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

Not Available

1978-03-22

A grid-connected Integrated Community Energy System (ICES) with a coal-burning power plant located on the University of Minnesota campus is planned. The cost benefit analysis performed for this ICES, the cost accounting methods used, and a computer simulation of the operation of the power plant are described. (LCL)

Cosmological collapse and the improved Zel'dovich approximation.

NASA Astrophysics Data System (ADS)

Salopek, D. S.; Stewart, J. M.; Croudace, K. M.; Parry, J.

Using a general relativistic formulation, the authors show how to compute the higher order terms in the Zel'dovich approximation which describes cosmological collapse. They evolve the 3-metric in a spatial gradient expansion. Their method is an advance over earlier work because it is local at each order. Using the improved Zel'dovich approximation, they compute the epoch of collapse.

Using 3D Computer Graphics Multimedia to Motivate Preservice Teachers' Learning of Geometry and Pedagogy

ERIC Educational Resources Information Center

Goodson-Espy, Tracy; Lynch-Davis, Kathleen; Schram, Pamela; Quickenton, Art

2010-01-01

This paper describes the genesis and purpose of our geometry methods course, focusing on a geometry-teaching technology we created using NVIDIA[R] Chameleon demonstration. This article presents examples from a sequence of lessons centered about a 3D computer graphics demonstration of the chameleon and its geometry. In addition, we present data…

Probabilistic numerics and uncertainty in computations

PubMed Central

Hennig, Philipp; Osborne, Michael A.; Girolami, Mark

2015-01-01

We deliver a call to arms for probabilistic numerical methods: algorithms for numerical tasks, including linear algebra, integration, optimization and solving differential equations, that return uncertainties in their calculations. Such uncertainties, arising from the loss of precision induced by numerical calculation with limited time or hardware, are important for much contemporary science and industry. Within applications such as climate science and astrophysics, the need to make decisions on the basis of computations with large and complex data have led to a renewed focus on the management of numerical uncertainty. We describe how several seminal classic numerical methods can be interpreted naturally as probabilistic inference. We then show that the probabilistic view suggests new algorithms that can flexibly be adapted to suit application specifics, while delivering improved empirical performance. We provide concrete illustrations of the benefits of probabilistic numeric algorithms on real scientific problems from astrometry and astronomical imaging, while highlighting open problems with these new algorithms. Finally, we describe how probabilistic numerical methods provide a coherent framework for identifying the uncertainty in calculations performed with a combination of numerical algorithms (e.g. both numerical optimizers and differential equation solvers), potentially allowing the diagnosis (and control) of error sources in computations. PMID:26346321

Probabilistic numerics and uncertainty in computations.

PubMed

Hennig, Philipp; Osborne, Michael A; Girolami, Mark

2015-07-08

We deliver a call to arms for probabilistic numerical methods : algorithms for numerical tasks, including linear algebra, integration, optimization and solving differential equations, that return uncertainties in their calculations. Such uncertainties, arising from the loss of precision induced by numerical calculation with limited time or hardware, are important for much contemporary science and industry. Within applications such as climate science and astrophysics, the need to make decisions on the basis of computations with large and complex data have led to a renewed focus on the management of numerical uncertainty. We describe how several seminal classic numerical methods can be interpreted naturally as probabilistic inference. We then show that the probabilistic view suggests new algorithms that can flexibly be adapted to suit application specifics, while delivering improved empirical performance. We provide concrete illustrations of the benefits of probabilistic numeric algorithms on real scientific problems from astrometry and astronomical imaging, while highlighting open problems with these new algorithms. Finally, we describe how probabilistic numerical methods provide a coherent framework for identifying the uncertainty in calculations performed with a combination of numerical algorithms (e.g. both numerical optimizers and differential equation solvers), potentially allowing the diagnosis (and control) of error sources in computations.

Exact analytical formulae for linearly distributed vortex and source sheets in uence computation in 2D vortex methods

NASA Astrophysics Data System (ADS)

Kuzmina, K. S.; Marchevsky, I. K.; Ryatina, E. P.

2017-11-01

We consider the methodology of numerical schemes development for two-dimensional vortex method. We describe two different approaches to deriving integral equation for unknown vortex sheet intensity. We simulate the velocity of the surface line of an airfoil as the influence of attached vortex and source sheets. We consider a polygonal approximation of the airfoil and assume intensity distributions of free and attached vortex sheets and attached source sheet to be approximated with piecewise constant or piecewise linear (continuous or discontinuous) functions. We describe several specific numerical schemes that provide different accuracy and have a different computational cost. The study shows that a Galerkin-type approach to solving boundary integral equation requires computing several integrals and double integrals over the panels. We obtain exact analytical formulae for all the necessary integrals, which makes it possible to raise significantly the accuracy of vortex sheet intensity computation and improve the quality of velocity and vorticity field representation, especially in proximity to the surface line of the airfoil. All the formulae are written down in the invariant form and depend only on the geometric relationship between the positions of the beginnings and ends of the panels.

New method of processing heat treatment experiments with numerical simulation support

NASA Astrophysics Data System (ADS)

Kik, T.; Moravec, J.; Novakova, I.

2017-08-01

In this work, benefits of combining modern software for numerical simulations of welding processes with laboratory research was described. Proposed new method of processing heat treatment experiments leading to obtaining relevant input data for numerical simulations of heat treatment of large parts was presented. It is now possible, by using experiments on small tested samples, to simulate cooling conditions comparable with cooling of bigger parts. Results from this method of testing makes current boundary conditions during real cooling process more accurate, but also can be used for improvement of software databases and optimization of a computational models. The point is to precise the computation of temperature fields for large scale hardening parts based on new method of temperature dependence determination of the heat transfer coefficient into hardening media for the particular material, defined maximal thickness of processed part and cooling conditions. In the paper we will also present an example of the comparison standard and modified (according to newly suggested methodology) heat transfer coefficient data’s and theirs influence on the simulation results. It shows how even the small changes influence mainly on distribution of temperature, metallurgical phases, hardness and stresses distribution. By this experiment it is also possible to obtain not only input data and data enabling optimization of computational model but at the same time also verification data. The greatest advantage of described method is independence of used cooling media type.

A High-Order Immersed Boundary Method for Acoustic Wave Scattering and Low-Mach Number Flow-Induced Sound in Complex Geometries

PubMed Central

Seo, Jung Hee; Mittal, Rajat

2010-01-01

A new sharp-interface immersed boundary method based approach for the computation of low-Mach number flow-induced sound around complex geometries is described. The underlying approach is based on a hydrodynamic/acoustic splitting technique where the incompressible flow is first computed using a second-order accurate immersed boundary solver. This is followed by the computation of sound using the linearized perturbed compressible equations (LPCE). The primary contribution of the current work is the development of a versatile, high-order accurate immersed boundary method for solving the LPCE in complex domains. This new method applies the boundary condition on the immersed boundary to a high-order by combining the ghost-cell approach with a weighted least-squares error method based on a high-order approximating polynomial. The method is validated for canonical acoustic wave scattering and flow-induced noise problems. Applications of this technique to relatively complex cases of practical interest are also presented. PMID:21318129

Computing a Comprehensible Model for Spam Filtering

NASA Astrophysics Data System (ADS)

Ruiz-Sepúlveda, Amparo; Triviño-Rodriguez, José L.; Morales-Bueno, Rafael

In this paper, we describe the application of the Desicion Tree Boosting (DTB) learning model to spam email filtering.This classification task implies the learning in a high dimensional feature space. So, it is an example of how the DTB algorithm performs in such feature space problems. In [1], it has been shown that hypotheses computed by the DTB model are more comprehensible that the ones computed by another ensemble methods. Hence, this paper tries to show that the DTB algorithm maintains the same comprehensibility of hypothesis in high dimensional feature space problems while achieving the performance of other ensemble methods. Four traditional evaluation measures (precision, recall, F1 and accuracy) have been considered for performance comparison between DTB and others models usually applied to spam email filtering. The size of the hypothesis computed by a DTB is smaller and more comprehensible than the hypothesis computed by Adaboost and Naïve Bayes.

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

Lai, Jih-Sheng

This paper introduces control system design based softwares, SIMNON and MATLAB/SIMULINK, for power electronics system simulation. A complete power electronics system typically consists of a rectifier bridge along with its smoothing capacitor, an inverter, and a motor. The system components, featuring discrete or continuous, linear or nonlinear, are modeled in mathematical equations. Inverter control methods,such as pulse-width-modulation and hysteresis current control, are expressed in either computer algorithms or digital circuits. After describing component models and control methods, computer programs are then developed for complete systems simulation. Simulation results are mainly used for studying system performances, such as input and outputmore » current harmonics, torque ripples, and speed responses. Key computer programs and simulation results are demonstrated for educational purposes.« less

AN EFFICIENT HIGHER-ORDER FAST MULTIPOLE BOUNDARY ELEMENT SOLUTION FOR POISSON-BOLTZMANN BASED MOLECULAR ELECTROSTATICS

PubMed Central

Bajaj, Chandrajit; Chen, Shun-Chuan; Rand, Alexander

2011-01-01

In order to compute polarization energy of biomolecules, we describe a boundary element approach to solving the linearized Poisson-Boltzmann equation. Our approach combines several important features including the derivative boundary formulation of the problem and a smooth approximation of the molecular surface based on the algebraic spline molecular surface. State of the art software for numerical linear algebra and the kernel independent fast multipole method is used for both simplicity and efficiency of our implementation. We perform a variety of computational experiments, testing our method on a number of actual proteins involved in molecular docking and demonstrating the effectiveness of our solver for computing molecular polarization energy. PMID:21660123

Computer code for estimating installed performance of aircraft gas turbine engines. Volume 1: Final report

NASA Technical Reports Server (NTRS)

Kowalski, E. J.

1979-01-01

A computerized method which utilizes the engine performance data is described. The method estimates the installed performance of aircraft gas turbine engines. This installation includes: engine weight and dimensions, inlet and nozzle internal performance and drag, inlet and nacelle weight, and nacelle drag.

Advances in Adaptive Control Methods

NASA Technical Reports Server (NTRS)

Nguyen, Nhan

2009-01-01

This poster presentation describes recent advances in adaptive control technology developed by NASA. Optimal Control Modification is a novel adaptive law that can improve performance and robustness of adaptive control systems. A new technique has been developed to provide an analytical method for computing time delay stability margin for adaptive control systems.

Virtualising the Quantitative Research Methods Course: An Island-Based Approach

ERIC Educational Resources Information Center

Baglin, James; Reece, John; Baker, Jenalle

2015-01-01

Many recent improvements in pedagogical practice have been enabled by the rapid development of innovative technologies, particularly for teaching quantitative research methods and statistics. This study describes the design, implementation, and evaluation of a series of specialised computer laboratory sessions. The sessions combined the use of an…

Receptor Surface Models in the Classroom: Introducing Molecular Modeling to Students in a 3-D World

ERIC Educational Resources Information Center

Geldenhuys, Werner J.; Hayes, Michael; Van der Schyf, Cornelis J.; Allen, David D.; Malan, Sarel F.

2007-01-01

A simple, novel and generally applicable method to demonstrate structure-activity associations of a group of biologically interesting compounds in relation to receptor binding is described. This method is useful for undergraduates and graduate students in medicinal chemistry and computer modeling programs.

Multiview Drawing Instruction: A Two-Location Experiment

ERIC Educational Resources Information Center

Connolly, Patrick; Holliday-Darr, Kathryn; Blasko, Dawn G.

2006-01-01

Several methods have been developed, presented, and discussed at recent ASEE and EDGD conferences on the topic of computer-based multiview drawing instruction. While small-scale and localized testing of these instruments and methods has been undertaken, no larger-scale or multi-location experiments have been attempted. This paper describes an…

Practical quality control tools for curves and surfaces

NASA Technical Reports Server (NTRS)

Small, Scott G.

1992-01-01

Curves (geometry) and surfaces created by Computer Aided Geometric Design systems in the engineering environment must satisfy two basic quality criteria: the geometric shape must have the desired engineering properties; and the objects must be parameterized in a way which does not cause computational difficulty for geometric processing and engineering analysis. Interactive techniques are described which are in use at Boeing to evaluate the quality of aircraft geometry prior to Computational Fluid Dynamic analysis, including newly developed methods for examining surface parameterization and its effects.

Fault-tolerant clock synchronization validation methodology. [in computer systems

NASA Technical Reports Server (NTRS)

Butler, Ricky W.; Palumbo, Daniel L.; Johnson, Sally C.

1987-01-01

A validation method for the synchronization subsystem of a fault-tolerant computer system is presented. The high reliability requirement of flight-crucial systems precludes the use of most traditional validation methods. The method presented utilizes formal design proof to uncover design and coding errors and experimentation to validate the assumptions of the design proof. The experimental method is described and illustrated by validating the clock synchronization system of the Software Implemented Fault Tolerance computer. The design proof of the algorithm includes a theorem that defines the maximum skew between any two nonfaulty clocks in the system in terms of specific system parameters. Most of these parameters are deterministic. One crucial parameter is the upper bound on the clock read error, which is stochastic. The probability that this upper bound is exceeded is calculated from data obtained by the measurement of system parameters. This probability is then included in a detailed reliability analysis of the system.

A Computational Procedure for Identifying Bilinear Representations of Nonlinear Systems Using Volterra Kernels

NASA Technical Reports Server (NTRS)

Kvaternik, Raymond G.; Silva, Walter A.

2008-01-01

A computational procedure for identifying the state-space matrices corresponding to discrete bilinear representations of nonlinear systems is presented. A key feature of the method is the use of first- and second-order Volterra kernels (first- and second-order pulse responses) to characterize the system. The present method is based on an extension of a continuous-time bilinear system identification procedure given in a 1971 paper by Bruni, di Pillo, and Koch. The analytical and computational considerations that underlie the original procedure and its extension to the title problem are presented and described, pertinent numerical considerations associated with the process are discussed, and results obtained from the application of the method to a variety of nonlinear problems from the literature are presented. The results of these exploratory numerical studies are decidedly promising and provide sufficient credibility for further examination of the applicability of the method.

Image change detection systems, methods, and articles of manufacture

DOEpatents

Jones, James L.; Lassahn, Gordon D.; Lancaster, Gregory D.

2010-01-05

Aspects of the invention relate to image change detection systems, methods, and articles of manufacture. According to one aspect, a method of identifying differences between a plurality of images is described. The method includes loading a source image and a target image into memory of a computer, constructing source and target edge images from the source and target images to enable processing of multiband images, displaying the source and target images on a display device of the computer, aligning the source and target edge images, switching displaying of the source image and the target image on the display device, to enable identification of differences between the source image and the target image.

Computer program for calculating and fitting thermodynamic functions

NASA Technical Reports Server (NTRS)

Mcbride, Bonnie J.; Gordon, Sanford

1992-01-01

A computer program is described which (1) calculates thermodynamic functions (heat capacity, enthalpy, entropy, and free energy) for several optional forms of the partition function, (2) fits these functions to empirical equations by means of a least-squares fit, and (3) calculates, as a function of temperture, heats of formation and equilibrium constants. The program provides several methods for calculating ideal gas properties. For monatomic gases, three methods are given which differ in the technique used for truncating the partition function. For diatomic and polyatomic molecules, five methods are given which differ in the corrections to the rigid-rotator harmonic-oscillator approximation. A method for estimating thermodynamic functions for some species is also given.

Research data collection methods: from paper to tablet computers.

PubMed

Wilcox, Adam B; Gallagher, Kathleen D; Boden-Albala, Bernadette; Bakken, Suzanne R

2012-07-01

Primary data collection is a critical activity in clinical research. Even with significant advances in technical capabilities, clear benefits of use, and even user preferences for using electronic systems for collecting primary data, paper-based data collection is still common in clinical research settings. However, with recent developments in both clinical research and tablet computer technology, the comparative advantages and disadvantages of data collection methods should be determined. To describe case studies using multiple methods of data collection, including next-generation tablets, and consider their various advantages and disadvantages. We reviewed 5 modern case studies using primary data collection, using methods ranging from paper to next-generation tablet computers. We performed semistructured telephone interviews with each project, which considered factors relevant to data collection. We address specific issues with workflow, implementation and security for these different methods, and identify differences in implementation that led to different technology considerations for each case study. There remain multiple methods for primary data collection, each with its own strengths and weaknesses. Two recent methods are electronic health record templates and next-generation tablet computers. Electronic health record templates can link data directly to medical records, but are notably difficult to use. Current tablet computers are substantially different from previous technologies with regard to user familiarity and software cost. The use of cloud-based storage for tablet computers, however, creates a specific challenge for clinical research that must be considered but can be overcome.

Testing electronic structure methods for describing intermolecular H...H interactions in supramolecular chemistry.

PubMed

Casadesús, Ricard; Moreno, Miquel; González-Lafont, Angels; Lluch, José M; Repasky, Matthew P

2004-01-15

In this article a wide variety of computational approaches (molecular mechanics force fields, semiempirical formalisms, and hybrid methods, namely ONIOM calculations) have been used to calculate the energy and geometry of the supramolecular system 2-(2'-hydroxyphenyl)-4-methyloxazole (HPMO) encapsulated in beta-cyclodextrin (beta-CD). The main objective of the present study has been to examine the performance of these computational methods when describing the short range H. H intermolecular interactions between guest (HPMO) and host (beta-CD) molecules. The analyzed molecular mechanics methods do not provide unphysical short H...H contacts, but it is obvious that their applicability to the study of supramolecular systems is rather limited. For the semiempirical methods, MNDO is found to generate more reliable geometries than AM1, PM3 and the two recently developed schemes PDDG/MNDO and PDDG/PM3. MNDO results only give one slightly short H...H distance, whereas the NDDO formalisms with modifications of the Core Repulsion Function (CRF) via Gaussians exhibit a large number of short to very short and unphysical H...H intermolecular distances. In contrast, the PM5 method, which is the successor to PM3, gives very promising results. Our ONIOM calculations indicate that the unphysical optimized geometries from PM3 are retained when this semiempirical method is used as the low level layer in a QM:QM formulation. On the other hand, ab initio methods involving good enough basis sets, at least for the high level layer in a hybrid ONIOM calculation, behave well, but they may be too expensive in practice for most supramolecular chemistry applications. Finally, the performance of the evaluated computational methods has also been tested by evaluating the energetic difference between the two most stable conformations of the host(beta-CD)-guest(HPMO) system. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 25: 99-105, 2004

XDesign: an open-source software package for designing X-ray imaging phantoms and experiments.

PubMed

Ching, Daniel J; Gürsoy, Dogˇa

2017-03-01

The development of new methods or utilization of current X-ray computed tomography methods is impeded by the substantial amount of expertise required to design an X-ray computed tomography experiment from beginning to end. In an attempt to make material models, data acquisition schemes and reconstruction algorithms more accessible to researchers lacking expertise in some of these areas, a software package is described here which can generate complex simulated phantoms and quantitatively evaluate new or existing data acquisition schemes and image reconstruction algorithms for targeted applications.

Photographic zenith tube of the Zvenigorod INASAN Observatory - Processing method and observation results

NASA Astrophysics Data System (ADS)

Yurov, E. A.

1992-10-01

A method for the reduction of PZT plates which has been used at the Zvenigorod INASAN Observatory since 1986 is described. The formulas used for computing the coordinates of the stellar image in the focal plane at the midpoint of the exposure are correct to 0.0024 arcsec. Observations from February 1986 to October 1988 are compared with data of BIH and IERS, and the results of the comparison are used to compute the amplitudes of the annual terms of nonpolar variations in the observed latitudes and Delta(UTI).

Markov Jump-Linear Performance Models for Recoverable Flight Control Computers

NASA Technical Reports Server (NTRS)

Zhang, Hong; Gray, W. Steven; Gonzalez, Oscar R.

2004-01-01

Single event upsets in digital flight control hardware induced by atmospheric neutrons can reduce system performance and possibly introduce a safety hazard. One method currently under investigation to help mitigate the effects of these upsets is NASA Langley s Recoverable Computer System. In this paper, a Markov jump-linear model is developed for a recoverable flight control system, which will be validated using data from future experiments with simulated and real neutron environments. The method of tracking error analysis and the plan for the experiments are also described.

XDesign: An open-source software package for designing X-ray imaging phantoms and experiments

DOE PAGES

Ching, Daniel J.; Gursoy, Dogˇa

2017-02-21

Here, the development of new methods or utilization of current X-ray computed tomography methods is impeded by the substantial amount of expertise required to design an X-ray computed tomography experiment from beginning to end. In an attempt to make material models, data acquisition schemes and reconstruction algorithms more accessible to researchers lacking expertise in some of these areas, a software package is described here which can generate complex simulated phantoms and quantitatively evaluate new or existing data acquisition schemes and image reconstruction algorithms for targeted applications.

Statistics of some atmospheric turbulence records relevant to aircraft response calculations

NASA Technical Reports Server (NTRS)

Mark, W. D.; Fischer, R. W.

1981-01-01

Methods for characterizing atmospheric turbulence are described. The methods illustrated include maximum likelihood estimation of the integral scale and intensity of records obeying the von Karman transverse power spectral form, constrained least-squares estimation of the parameters of a parametric representation of autocorrelation functions, estimation of the power spectra density of the instantaneous variance of a record with temporally fluctuating variance, and estimation of the probability density functions of various turbulence components. Descriptions of the computer programs used in the computations are given, and a full listing of these programs is included.

Parallel scheduling of recursively defined arrays

NASA Technical Reports Server (NTRS)

Myers, T. J.; Gokhale, M. B.

1986-01-01

A new method of automatic generation of concurrent programs which constructs arrays defined by sets of recursive equations is described. It is assumed that the time of computation of an array element is a linear combination of its indices, and integer programming is used to seek a succession of hyperplanes along which array elements can be computed concurrently. The method can be used to schedule equations involving variable length dependency vectors and mutually recursive arrays. Portions of the work reported here have been implemented in the PS automatic program generation system.

Successes and surprises with computer-extended series

NASA Astrophysics Data System (ADS)

van Dyke, M.

An alternative to purely numerical solution of flow problems showing promise is the seminumerical technique that involves extending a perturbation series to high order by delegating the mounting arithmetic to a computer. It is noted, however, that since the method is still under development, several erroneous conclusions have been published. First, three clear successes of this method are described. It is then shown how a failure to carefully assess results has in two cases led to false conclusions. Finally, two problems are discussed that yield surprising results not yet accepted by all other investigators.

Fractals: To Know, to Do, to Simulate.

ERIC Educational Resources Information Center

Talanquer, Vicente; Irazoque, Glinda

1993-01-01

Discusses the development of fractal theory and suggests fractal aggregates as an attractive alternative for introducing fractal concepts. Describes methods for producing metallic fractals and a computer simulation for drawing fractals. (MVL)

Journal Writing with Web 2.0 Tools: A Vision for Older Adults

ERIC Educational Resources Information Center

Shepherd, Craig E.; Aagard, Steven

2011-01-01

This article describes how Web 2.0 technologies may facilitate journaling and related inquiry methods among older adults. Benefits and limitations of journaling are summarized as well as computer skills of older adults. We then describe how Web 2.0 technologies can enhance journaling among older adults by diminishing feelings of isolation,…

Solid rocket booster internal flow analysis by highly accurate adaptive computational methods

NASA Technical Reports Server (NTRS)

Huang, C. Y.; Tworzydlo, W.; Oden, J. T.; Bass, J. M.; Cullen, C.; Vadaketh, S.

1991-01-01

The primary objective of this project was to develop an adaptive finite element flow solver for simulating internal flows in the solid rocket booster. Described here is a unique flow simulator code for analyzing highly complex flow phenomena in the solid rocket booster. New methodologies and features incorporated into this analysis tool are described.

TRANDESNF: A computer program for transonic airfoil design and analysis in nonuniform flow

NASA Technical Reports Server (NTRS)

Chang, J. F.; Lan, C. Edward

1987-01-01

The use of a transonic airfoil code for analysis, inverse design, and direct optimization of an airfoil immersed in propfan slipstream is described. A summary of the theoretical method, program capabilities, input format, output variables, and program execution are described. Input data of sample test cases and the corresponding output are given.

Lee side flow for slender delta wings of finite thickness

NASA Technical Reports Server (NTRS)

Szodruch, J. G.

1980-01-01

An experimental and theoretical investigation carried out to determine the lee side flow field over delta wings at supersonic speeds is presented. A theoretical method to described the flow field is described, where boundary conditions as a result of the experimental study are needed. The computed flow field with shock induced separation is satisfactory.

Numerical modeling of divergent detonation wave

NASA Astrophysics Data System (ADS)

Li, Zhiwei; Liu, Bangdi

1987-11-01

The indefinite nature of divergent detonations under the assumption of instantaneous stable detonation is described. In the numerical modeling method for divergent detonation, the artificial cohesiveness was improved and the Cochran reaction rate and the JWL equations of state were used to describe the ignition process of the explosion. Several typical divergent detonation problems were computed obtaining rather satisfying results.

Computer animation challenges for computational fluid dynamics

NASA Astrophysics Data System (ADS)

Vines, Mauricio; Lee, Won-Sook; Mavriplis, Catherine

2012-07-01

Computer animation requirements differ from those of traditional computational fluid dynamics (CFD) investigations in that visual plausibility and rapid frame update rates trump physical accuracy. We present an overview of the main techniques for fluid simulation in computer animation, starting with Eulerian grid approaches, the Lattice Boltzmann method, Fourier transform techniques and Lagrangian particle introduction. Adaptive grid methods, precomputation of results for model reduction, parallelisation and computation on graphical processing units (GPUs) are reviewed in the context of accelerating simulation computations for animation. A survey of current specific approaches for the application of these techniques to the simulation of smoke, fire, water, bubbles, mixing, phase change and solid-fluid coupling is also included. Adding plausibility to results through particle introduction, turbulence detail and concentration on regions of interest by level set techniques has elevated the degree of accuracy and realism of recent animations. Basic approaches are described here. Techniques to control the simulation to produce a desired visual effect are also discussed. Finally, some references to rendering techniques and haptic applications are mentioned to provide the reader with a complete picture of the challenges of simulating fluids in computer animation.

Biomolecular computers with multiple restriction enzymes.

PubMed

Sakowski, Sebastian; Krasinski, Tadeusz; Waldmajer, Jacek; Sarnik, Joanna; Blasiak, Janusz; Poplawski, Tomasz

2017-01-01

The development of conventional, silicon-based computers has several limitations, including some related to the Heisenberg uncertainty principle and the von Neumann "bottleneck". Biomolecular computers based on DNA and proteins are largely free of these disadvantages and, along with quantum computers, are reasonable alternatives to their conventional counterparts in some applications. The idea of a DNA computer proposed by Ehud Shapiro's group at the Weizmann Institute of Science was developed using one restriction enzyme as hardware and DNA fragments (the transition molecules) as software and input/output signals. This computer represented a two-state two-symbol finite automaton that was subsequently extended by using two restriction enzymes. In this paper, we propose the idea of a multistate biomolecular computer with multiple commercially available restriction enzymes as hardware. Additionally, an algorithmic method for the construction of transition molecules in the DNA computer based on the use of multiple restriction enzymes is presented. We use this method to construct multistate, biomolecular, nondeterministic finite automata with four commercially available restriction enzymes as hardware. We also describe an experimental applicaton of this theoretical model to a biomolecular finite automaton made of four endonucleases.

Neutron skyshine calculations for the PDX tokamak

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

Wheeler, F.J.; Nigg, D.W.

1979-01-01

The Poloidal Divertor Experiment (PDX) at Princeton will be the first operating tokamak to require a substantial radiation shield. The PDX shielding includes a water-filled roof shield over the machine to reduce air scattering skyshine dose in the PDX control room and at the site boundary. During the design of this roof shield a unique method was developed to compute the neutron source emerging from the top of the roof shield for use in Monte Carlo skyshine calculations. The method is based on simple, one-dimensional calculations rather than multidimensional calculations, resulting in considerable savings in computer time and input preparationmore » effort. This method is described.« less

Hotspot-Centric De Novo Design of Protein Binders

PubMed Central

Fleishman, Sarel J.; Corn, Jacob E.; Strauch, Eva-Maria; Whitehead, Timothy A.; Karanicolas, John; Baker, David

2014-01-01

Protein–protein interactions play critical roles in biology, and computational design of interactions could be useful in a range of applications. We describe in detail a general approach to de novo design of protein interactions based on computed, energetically optimized interaction hotspots, which was recently used to produce high-affinity binders of influenza hemagglutinin. We present several alternative approaches to identify and build the key hotspot interactions within both core secondary structural elements and variable loop regions and evaluate the method's performance in natural-interface recapitulation. We show that the method generates binding surfaces that are more conformationally restricted than previous design methods, reducing opportunities for off-target interactions. PMID:21945116

The Hartree-Fock calculation of the magnetic properties of molecular solutes

NASA Astrophysics Data System (ADS)

Cammi, R.

1998-08-01

In this paper we set the formal bases for the calculation of the magnetic susceptibility and of the nuclear magnetic shielding tensors for molecular solutes described within the framework of the polarizable continuum model (PCM). The theory has been developed at self-consistent field (SCF) level and adapted to be used within the framework of some of the computational procedures of larger use, i.e., the gauge invariant atomic orbital method (GIAO) and the continuous set gauge transformation method (CSGT). The numerical results relative to the magnetizabilities and chemical shielding of acetonitrile and nitrometane in various solvents computed with the PCM-CSGT method are also presented.

Laser-optical methods and systems of computer-automated investigation of bio-objects (plants, seeds, food products, and others)

NASA Astrophysics Data System (ADS)

Lisker, Joseph S.

1999-01-01

A new conception of the scientific problem of information exchange in the system plant-man-environment is developed. The laser-optical methods and the system are described which allow computer automated investigation of bio-objects without damaging their vital function. The results of investigation of optical-physiological features of plants and seeds are presented. The effects of chlorophyll well and IR beg are discovered for plants and also the effects os water pumping and protein transformations are shown for seeds. The perspectives of the use of the optical methods and equipment suggested to solve scientific problems of agriculture are discussed.

Computational methods for optimal linear-quadratic compensators for infinite dimensional discrete-time systems

NASA Technical Reports Server (NTRS)

Gibson, J. S.; Rosen, I. G.

1986-01-01

An abstract approximation theory and computational methods are developed for the determination of optimal linear-quadratic feedback control, observers and compensators for infinite dimensional discrete-time systems. Particular attention is paid to systems whose open-loop dynamics are described by semigroups of operators on Hilbert spaces. The approach taken is based on the finite dimensional approximation of the infinite dimensional operator Riccati equations which characterize the optimal feedback control and observer gains. Theoretical convergence results are presented and discussed. Numerical results for an example involving a heat equation with boundary control are presented and used to demonstrate the feasibility of the method.

On a categorial aspect of knowledge representation

NASA Astrophysics Data System (ADS)

Tataj, Emanuel; Mulawka, Jan; Nieznański, Edward

Adequate representation of data is crucial for modeling any type of data. To faithfully present and describe the relevant section of the world it is necessary to select the method that can easily be implemented on a computer system which will help in further description allowing reasoning. The main objective of this contribution is to present methods of knowledge representation using categorial approach. Next to identify the main advantages for computer implementation. Categorical aspect of knowledge representation is considered in semantic networks realisation. Such method borrows already known metaphysics properties for data modeling process. The potential topics of further development of categorical semantic networks implementations are also underlined.

Development of efficient time-evolution method based on three-term recurrence relation

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

Akama, Tomoko, E-mail: a.tomo---s-b-l-r@suou.waseda.jp; Kobayashi, Osamu; Nanbu, Shinkoh, E-mail: shinkoh.nanbu@sophia.ac.jp

The advantage of the real-time (RT) propagation method is a direct solution of the time-dependent Schrödinger equation which describes frequency properties as well as all dynamics of a molecular system composed of electrons and nuclei in quantum physics and chemistry. Its applications have been limited by computational feasibility, as the evaluation of the time-evolution operator is computationally demanding. In this article, a new efficient time-evolution method based on the three-term recurrence relation (3TRR) was proposed to reduce the time-consuming numerical procedure. The basic formula of this approach was derived by introducing a transformation of the operator using the arcsine function.more » Since this operator transformation causes transformation of time, we derived the relation between original and transformed time. The formula was adapted to assess the performance of the RT time-dependent Hartree-Fock (RT-TDHF) method and the time-dependent density functional theory. Compared to the commonly used fourth-order Runge-Kutta method, our new approach decreased computational time of the RT-TDHF calculation by about factor of four, showing the 3TRR formula to be an efficient time-evolution method for reducing computational cost.« less

Accelerated Profile HMM Searches

PubMed Central

Eddy, Sean R.

2011-01-01

Profile hidden Markov models (profile HMMs) and probabilistic inference methods have made important contributions to the theory of sequence database homology search. However, practical use of profile HMM methods has been hindered by the computational expense of existing software implementations. Here I describe an acceleration heuristic for profile HMMs, the “multiple segment Viterbi” (MSV) algorithm. The MSV algorithm computes an optimal sum of multiple ungapped local alignment segments using a striped vector-parallel approach previously described for fast Smith/Waterman alignment. MSV scores follow the same statistical distribution as gapped optimal local alignment scores, allowing rapid evaluation of significance of an MSV score and thus facilitating its use as a heuristic filter. I also describe a 20-fold acceleration of the standard profile HMM Forward/Backward algorithms using a method I call “sparse rescaling”. These methods are assembled in a pipeline in which high-scoring MSV hits are passed on for reanalysis with the full HMM Forward/Backward algorithm. This accelerated pipeline is implemented in the freely available HMMER3 software package. Performance benchmarks show that the use of the heuristic MSV filter sacrifices negligible sensitivity compared to unaccelerated profile HMM searches. HMMER3 is substantially more sensitive and 100- to 1000-fold faster than HMMER2. HMMER3 is now about as fast as BLAST for protein searches. PMID:22039361

A broadband fast multipole accelerated boundary element method for the three dimensional Helmholtz equation.

PubMed

Gumerov, Nail A; Duraiswami, Ramani

2009-01-01

The development of a fast multipole method (FMM) accelerated iterative solution of the boundary element method (BEM) for the Helmholtz equations in three dimensions is described. The FMM for the Helmholtz equation is significantly different for problems with low and high kD (where k is the wavenumber and D the domain size), and for large problems the method must be switched between levels of the hierarchy. The BEM requires several approximate computations (numerical quadrature, approximations of the boundary shapes using elements), and these errors must be balanced against approximations introduced by the FMM and the convergence criterion for iterative solution. These different errors must all be chosen in a way that, on the one hand, excess work is not done and, on the other, that the error achieved by the overall computation is acceptable. Details of translation operators for low and high kD, choice of representations, and BEM quadrature schemes, all consistent with these approximations, are described. A novel preconditioner using a low accuracy FMM accelerated solver as a right preconditioner is also described. Results of the developed solvers for large boundary value problems with 0.0001 less, similarkD less, similar500 are presented and shown to perform close to theoretical expectations.

Probabilistic Methods for Structural Design and Reliability

NASA Technical Reports Server (NTRS)

Chamis, Christos C.; Whitlow, Woodrow, Jr. (Technical Monitor)

2002-01-01

This report describes a formal method to quantify structural damage tolerance and reliability in the presence of a multitude of uncertainties in turbine engine components. The method is based at the material behavior level where primitive variables with their respective scatter ranges are used to describe behavior. Computational simulation is then used to propagate the uncertainties to the structural scale where damage tolerance and reliability are usually specified. Several sample cases are described to illustrate the effectiveness, versatility, and maturity of the method. Typical results from this method demonstrate, that it is mature and that it can be used to probabilistically evaluate turbine engine structural components. It may be inferred from the results that the method is suitable for probabilistically predicting the remaining life in aging or in deteriorating structures, for making strategic projections and plans, and for achieving better, cheaper, faster products that give competitive advantages in world markets.

Real Time Measures of Effectiveness

DOT National Transportation Integrated Search

2003-06-01

This report describes research that is focused on identifying and determining methods for automatically computing measures of effectiveness (MOEs) when supplied with real time information. The MOEs, along with detection devices such as cameras, roadw...

Notes on Experiments.

ERIC Educational Resources Information Center

Physics Education, 1982

1982-01-01

Describes: (1) an apparatus which provides a simple method for measuring Stefan's constant; (2) a simple phase shifting circuit; (3) a radioactive decay computer program (for ZX81); and (4) phase difference between transformer voltages. (Author/JN)

Safe Passage Data Analysis: Interim Report

DOT National Transportation Integrated Search

1993-04-01

The purpose of this report is to describe quantitatively the costs and benefits of screener : proficiency evaluation and reporting systems (SPEARS) equipment, particularly computer-based : instruction (CBI) systems, compared to current methods of tra...

Location and acquisition of objects in unpredictable locations. [a teleoperator system with a computer for manipulator control

NASA Technical Reports Server (NTRS)

Sword, A. J.; Park, W. T.

1975-01-01

A teleoperator system with a computer for manipulator control to combine the capabilities of both man and computer to accomplish a task is described. This system allows objects in unpredictable locations to be successfully located and acquired. By using a method of characterizing the work-space together with man's ability to plan a strategy and coarsely locate an object, the computer is provided with enough information to complete the tedious part of the task. In addition, the use of voice control is shown to be a useful component of the man/machine interface.

A class of parallel algorithms for computation of the manipulator inertia matrix

NASA Technical Reports Server (NTRS)

Fijany, Amir; Bejczy, Antal K.

1989-01-01

Parallel and parallel/pipeline algorithms for computation of the manipulator inertia matrix are presented. An algorithm based on composite rigid-body spatial inertia method, which provides better features for parallelization, is used for the computation of the inertia matrix. Two parallel algorithms are developed which achieve the time lower bound in computation. Also described is the mapping of these algorithms with topological variation on a two-dimensional processor array, with nearest-neighbor connection, and with cardinality variation on a linear processor array. An efficient parallel/pipeline algorithm for the linear array was also developed, but at significantly higher efficiency.

Electronic field emission models beyond the Fowler-Nordheim one

NASA Astrophysics Data System (ADS)

Lepetit, Bruno

2017-12-01

We propose several quantum mechanical models to describe electronic field emission from first principles. These models allow us to correlate quantitatively the electronic emission current with the electrode surface details at the atomic scale. They all rely on electronic potential energy surfaces obtained from three dimensional density functional theory calculations. They differ by the various quantum mechanical methods (exact or perturbative, time dependent or time independent), which are used to describe tunneling through the electronic potential energy barrier. Comparison of these models between them and with the standard Fowler-Nordheim one in the context of one dimensional tunneling allows us to assess the impact on the accuracy of the computed current of the approximations made in each model. Among these methods, the time dependent perturbative one provides a well-balanced trade-off between accuracy and computational cost.

Composite Load Spectra for Select Space Propulsion Structural Components

NASA Technical Reports Server (NTRS)

Ho, Hing W.; Newell, James F.

1994-01-01

Generic load models are described with multiple levels of progressive sophistication to simulate the composite (combined) load spectra (CLS) that are induced in space propulsion system components, representative of Space Shuttle Main Engines (SSME), such as transfer ducts, turbine blades and liquid oxygen (LOX) posts. These generic (coupled) models combine the deterministic models for composite load dynamic, acoustic, high-pressure and high rotational speed, etc., load simulation using statistically varying coefficients. These coefficients are then determined using advanced probabilistic simulation methods with and without strategically selected experimental data. The entire simulation process is included in a CLS computer code. Applications of the computer code to various components in conjunction with the PSAM (Probabilistic Structural Analysis Method) to perform probabilistic load evaluation and life prediction evaluations are also described to illustrate the effectiveness of the coupled model approach.

Obtaining macroscopic quantities for the contact line problem from Density Functional Theory using asymptotic methods

NASA Astrophysics Data System (ADS)

Sibley, David; Nold, Andreas; Kalliadasis, Serafim

2015-11-01

Density Functional Theory (DFT), a statistical mechanics of fluids approach, captures microscopic details of the fluid density structure in the vicinity of contact lines, as seen in computations in our recent study. Contact lines describe the location where interfaces between two fluids meet solid substrates, and have stimulated a wealth of research due to both their ubiquity in nature and technological applications and also due to their rich multiscale behaviour. Whilst progress can be made computationally to capture the microscopic to mesoscopic structure from DFT, complete analytical results to fully bridge to the macroscale are lacking. In this work, we describe our efforts to bring asymptotic methods to DFT to obtain results for contact angles and other macroscopic quantities in various parameter regimes. We acknowledge financial support from European Research Council via Advanced Grant No. 247031.

A new method for analysis of limit cycle behavior of the NASA/JPL 70-meter antenna axis servos

NASA Technical Reports Server (NTRS)

Hill, R. E.

1989-01-01

A piecewise linear method of analyzing the effects of discontinuous nonlinearities on control system performance is described. The limit cycle oscillatory behavior of the system resulting from the nonlinearities is described in terms of a sequence of linear system transient responses. The equations are derived which relate the initial and the terminal conditions of successive transients and the boundary conditions imposed by the non-linearities. The method leads to a convenient computation algorithm for prediction of limit cycle characteristics resulting from discontinuous nonlinearities such as friction, deadzones, and hysteresis.

Systems and methods for modeling and analyzing networks

DOEpatents

Hill, Colin C; Church, Bruce W; McDonagh, Paul D; Khalil, Iya G; Neyarapally, Thomas A; Pitluk, Zachary W

2013-10-29

The systems and methods described herein utilize a probabilistic modeling framework for reverse engineering an ensemble of causal models, from data and then forward simulating the ensemble of models to analyze and predict the behavior of the network. In certain embodiments, the systems and methods described herein include data-driven techniques for developing causal models for biological networks. Causal network models include computational representations of the causal relationships between independent variables such as a compound of interest and dependent variables such as measured DNA alterations, changes in mRNA, protein, and metabolites to phenotypic readouts of efficacy and toxicity.

The Plasma Simulation Code: A modern particle-in-cell code with patch-based load-balancing

NASA Astrophysics Data System (ADS)

Germaschewski, Kai; Fox, William; Abbott, Stephen; Ahmadi, Narges; Maynard, Kristofor; Wang, Liang; Ruhl, Hartmut; Bhattacharjee, Amitava

2016-08-01

This work describes the Plasma Simulation Code (PSC), an explicit, electromagnetic particle-in-cell code with support for different order particle shape functions. We review the basic components of the particle-in-cell method as well as the computational architecture of the PSC code that allows support for modular algorithms and data structure in the code. We then describe and analyze in detail a distinguishing feature of PSC: patch-based load balancing using space-filling curves which is shown to lead to major efficiency gains over unbalanced methods and a previously used simpler balancing method.

A method for calculating a real-gas two-dimensional nozzle contour including the effects of gamma

NASA Technical Reports Server (NTRS)

Johnson, C. B.; Boney, L. R.

1975-01-01

A method for calculating two-dimensional inviscid nozzle contours for a real gas or an ideal gas by the method of characteristics is described. The method consists of a modification of an existing nozzle computer program. The ideal-gas nozzle contour can be calculated for any constant value of gamma. Two methods of calculating the center-line boundary values of the Mach number in the throat region are also presented. The use of these three methods of calculating the center-line Mach number distribution in the throat region can change the distance from the throat to the inflection point by a factor of 2.5. A user's guide is presented for input to the computer program for both the two-dimensional and axisymmetric nozzle contours.

Aeroacoustic Prediction Codes

NASA Technical Reports Server (NTRS)

Gliebe, P; Mani, R.; Shin, H.; Mitchell, B.; Ashford, G.; Salamah, S.; Connell, S.; Huff, Dennis (Technical Monitor)

2000-01-01

This report describes work performed on Contract NAS3-27720AoI 13 as part of the NASA Advanced Subsonic Transport (AST) Noise Reduction Technology effort. Computer codes were developed to provide quantitative prediction, design, and analysis capability for several aircraft engine noise sources. The objective was to provide improved, physics-based tools for exploration of noise-reduction concepts and understanding of experimental results. Methods and codes focused on fan broadband and 'buzz saw' noise and on low-emissions combustor noise and compliment work done by other contractors under the NASA AST program to develop methods and codes for fan harmonic tone noise and jet noise. The methods and codes developed and reported herein employ a wide range of approaches, from the strictly empirical to the completely computational, with some being semiempirical analytical, and/or analytical/computational. Emphasis was on capturing the essential physics while still considering method or code utility as a practical design and analysis tool for everyday engineering use. Codes and prediction models were developed for: (1) an improved empirical correlation model for fan rotor exit flow mean and turbulence properties, for use in predicting broadband noise generated by rotor exit flow turbulence interaction with downstream stator vanes: (2) fan broadband noise models for rotor and stator/turbulence interaction sources including 3D effects, noncompact-source effects. directivity modeling, and extensions to the rotor supersonic tip-speed regime; (3) fan multiple-pure-tone in-duct sound pressure prediction methodology based on computational fluid dynamics (CFD) analysis; and (4) low-emissions combustor prediction methodology and computer code based on CFD and actuator disk theory. In addition. the relative importance of dipole and quadrupole source mechanisms was studied using direct CFD source computation for a simple cascadeigust interaction problem, and an empirical combustor-noise correlation model was developed from engine acoustic test results. This work provided several insights on potential approaches to reducing aircraft engine noise. Code development is described in this report, and those insights are discussed.

Client-side Skype forensics: an overview

NASA Astrophysics Data System (ADS)

Meißner, Tina; Kröger, Knut; Creutzburg, Reiner

2013-03-01

IT security and computer forensics are important components in the information technology. In the present study, a client-side Skype forensics is performed. It is designed to explain which kind of user data are stored on a computer and which tools allow the extraction of those data for a forensic investigation. There are described both methods - a manual analysis and an analysis with (mainly) open source tools, respectively.

Computer analysis of potentiometric data of complexes formation in the solution

NASA Astrophysics Data System (ADS)

Jastrzab, Renata; Kaczmarek, Małgorzata T.; Tylkowski, Bartosz; Odani, Akira

2018-02-01

The determination of equilibrium constants is an important process for many branches of chemistry. In this review we provide the readers with a discussion on computer methods which have been applied for elaboration of potentiometric experimental data generated during complexes formation in solution. The review describes both: general basis of modeling tools and examples of the use of calculated stability constants.

Development of a computational model for predicting solar wind flows past nonmagnetic terrestrial planets

NASA Technical Reports Server (NTRS)

Stahara, S. S.; Spreiter, J. R.

1983-01-01

A computational model for the determination of the detailed plasma and magnetic field properties of the global interaction of the solar wind with nonmagnetic terrestrial planetary obstacles is described. The theoretical method is based on an established single fluid, steady, dissipationless, magnetohydrodynamic continuum model, and is appropriate for the calculation of supersonic, super-Alfvenic solar wind flow past terrestrial ionospheres.

Computer synthesis of high resolution electron micrographs

NASA Technical Reports Server (NTRS)

Nathan, R.

1976-01-01

Specimen damage, spherical aberration, low contrast and noisy sensors combine to prevent direct atomic viewing in a conventional electron microscope. The paper describes two methods for obtaining ultra-high resolution in biological specimens under the electron microscope. The first method assumes the physical limits of the electron objective lens and uses a series of dark field images of biological crystals to obtain direct information on the phases of the Fourier diffraction maxima; this information is used in an appropriate computer to synthesize a large aperture lens for a 1-A resolution. The second method assumes there is sufficient amplitude scatter from images recorded in focus which can be utilized with a sensitive densitometer and computer contrast stretching to yield fine structure image details. Cancer virus characterization is discussed as an illustrative example. Numerous photographs supplement the text.

DNS of Flow in a Low-Pressure Turbine Cascade Using a Discontinuous-Galerkin Spectral-Element Method

NASA Technical Reports Server (NTRS)

Garai, Anirban; Diosady, Laslo Tibor; Murman, Scott; Madavan, Nateri

2015-01-01

A new computational capability under development for accurate and efficient high-fidelity direct numerical simulation (DNS) and large eddy simulation (LES) of turbomachinery is described. This capability is based on an entropy-stable Discontinuous-Galerkin spectral-element approach that extends to arbitrarily high orders of spatial and temporal accuracy and is implemented in a computationally efficient manner on a modern high performance computer architecture. A validation study using this method to perform DNS of flow in a low-pressure turbine airfoil cascade are presented. Preliminary results indicate that the method captures the main features of the flow. Discrepancies between the predicted results and the experiments are likely due to the effects of freestream turbulence not being included in the simulation and will be addressed in the final paper.

A turbulence model for iced airfoils and its validation

NASA Technical Reports Server (NTRS)

Shin, Jaiwon; Chen, Hsun H.; Cebeci, Tuncer

1992-01-01

A turbulence model based on the extension of the algebraic eddy viscosity formulation of Cebeci and Smith developed for two dimensional flows over smooth and rough surfaces is described for iced airfoils and validated for computed ice shapes obtained for a range of total temperatures varying from 28 to -15 F. The validation is made with an interactive boundary layer method which uses a panel method to compute the inviscid flow and an inverse finite difference boundary layer method to compute the viscous flow. The interaction between inviscid and viscous flows is established by the use of the Hilbert integral. The calculated drag coefficients compare well with recent experimental data taken at the NASA-Lewis Icing Research Tunnel (IRT) and show that, in general, the drag increase due to ice accretion can be predicted well and efficiently.

Light aircraft lift, drag, and moment prediction: A review and analysis

NASA Technical Reports Server (NTRS)

Smetana, F. O.; Summey, D. C.; Smith, N. S.; Carden, R. K.

1975-01-01

The historical development of analytical methods for predicting the lift, drag, and pitching moment of complete light aircraft configurations in cruising flight is reviewed. Theoretical methods, based in part on techniques described in the literature and in part on original work, are developed. These methods form the basis for understanding the computer programs given to: (1) compute the lift, drag, and moment of conventional airfoils, (2) extend these two-dimensional characteristics to three dimensions for moderate-to-high aspect ratio unswept wings, (3) plot complete configurations, (4) convert the fuselage geometric data to the correct input format, (5) compute the fuselage lift and drag, (6) compute the lift and moment of symmetrical airfoils to M = 1.0 by a simplified semi-empirical procedure, and (7) compute, in closed form, the pressure distribution over a prolate spheroid at alpha = 0. Comparisons of the predictions with experiment indicate excellent lift and drag agreement for conventional airfoils and wings. Limited comparisons of body-alone drag characteristics yield reasonable agreement. Also included are discussions for interference effects and techniques for summing the results above to obtain predictions for complete configurations.

Big climate data analysis

NASA Astrophysics Data System (ADS)

Mudelsee, Manfred

2015-04-01

The Big Data era has begun also in the climate sciences, not only in economics or molecular biology. We measure climate at increasing spatial resolution by means of satellites and look farther back in time at increasing temporal resolution by means of natural archives and proxy data. We use powerful supercomputers to run climate models. The model output of the calculations made for the IPCC's Fifth Assessment Report amounts to ~650 TB. The 'scientific evolution' of grid computing has started, and the 'scientific revolution' of quantum computing is being prepared. This will increase computing power, and data amount, by several orders of magnitude in the future. However, more data does not automatically mean more knowledge. We need statisticians, who are at the core of transforming data into knowledge. Statisticians notably also explore the limits of our knowledge (uncertainties, that is, confidence intervals and P-values). Mudelsee (2014 Climate Time Series Analysis: Classical Statistical and Bootstrap Methods. Second edition. Springer, Cham, xxxii + 454 pp.) coined the term 'optimal estimation'. Consider the hyperspace of climate estimation. It has many, but not infinite, dimensions. It consists of the three subspaces Monte Carlo design, method and measure. The Monte Carlo design describes the data generating process. The method subspace describes the estimation and confidence interval construction. The measure subspace describes how to detect the optimal estimation method for the Monte Carlo experiment. The envisaged large increase in computing power may bring the following idea of optimal climate estimation into existence. Given a data sample, some prior information (e.g. measurement standard errors) and a set of questions (parameters to be estimated), the first task is simple: perform an initial estimation on basis of existing knowledge and experience with such types of estimation problems. The second task requires the computing power: explore the hyperspace to find the suitable method, that is, the mode of estimation and uncertainty-measure determination that optimizes a selected measure for prescribed values close to the initial estimates. Also here, intelligent exploration methods (gradient, Brent, etc.) are useful. The third task is to apply the optimal estimation method to the climate dataset. This conference paper illustrates by means of three examples that optimal estimation has the potential to shape future big climate data analysis. First, we consider various hypothesis tests to study whether climate extremes are increasing in their occurrence. Second, we compare Pearson's and Spearman's correlation measures. Third, we introduce a novel estimator of the tail index, which helps to better quantify climate-change related risks.

HYSEP: A Computer Program for Streamflow Hydrograph Separation and Analysis

USGS Publications Warehouse

Sloto, Ronald A.; Crouse, Michele Y.

1996-01-01

HYSEP is a computer program that can be used to separate a streamflow hydrograph into base-flow and surface-runoff components. The base-flow component has traditionally been associated with ground-water discharge and the surface-runoff component with precipitation that enters the stream as overland runoff. HYSEP includes three methods of hydrograph separation that are referred to in the literature as the fixed interval, sliding-interval, and local-minimum methods. The program also describes the frequency and duration of measured streamflow and computed base flow and surface runoff. Daily mean stream discharge is used as input to the program in either an American Standard Code for Information Interchange (ASCII) or binary format. Output from the program includes table,s graphs, and data files. Graphical output may be plotted on the computer screen or output to a printer, plotter, or metafile.

Linearized radiative transfer models for retrieval of cloud parameters from EPIC/DSCOVR measurements

NASA Astrophysics Data System (ADS)

Molina García, Víctor; Sasi, Sruthy; Efremenko, Dmitry S.; Doicu, Adrian; Loyola, Diego

2018-07-01

In this paper, we describe several linearized radiative transfer models which can be used for the retrieval of cloud parameters from EPIC (Earth Polychromatic Imaging Camera) measurements. The approaches under examination are (1) the linearized forward approach, represented in this paper by the linearized discrete ordinate and matrix operator methods with matrix exponential, and (2) the forward-adjoint approach based on the discrete ordinate method with matrix exponential. To enhance the performance of the radiative transfer computations, the correlated k-distribution method and the Principal Component Analysis (PCA) technique are used. We provide a compact description of the proposed methods, as well as a numerical analysis of their accuracy and efficiency when simulating EPIC measurements in the oxygen A-band channel at 764 nm. We found that the computation time of the forward-adjoint approach using the correlated k-distribution method in conjunction with PCA is approximately 13 s for simultaneously computing the derivatives with respect to cloud optical thickness and cloud top height.

Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics.

PubMed

Greene, Samuel M; Batista, Victor S

2017-09-12

We introduce the "tensor-train split-operator Fourier transform" (TT-SOFT) method for simulations of multidimensional nonadiabatic quantum dynamics. TT-SOFT is essentially the grid-based SOFT method implemented in dynamically adaptive tensor-train representations. In the same spirit of all matrix product states, the tensor-train format enables the representation, propagation, and computation of observables of multidimensional wave functions in terms of the grid-based wavepacket tensor components, bypassing the need of actually computing the wave function in its full-rank tensor product grid space. We demonstrate the accuracy and efficiency of the TT-SOFT method as applied to propagation of 24-dimensional wave packets, describing the S 1 /S 2 interconversion dynamics of pyrazine after UV photoexcitation to the S 2 state. Our results show that the TT-SOFT method is a powerful computational approach for simulations of quantum dynamics of polyatomic systems since it avoids the exponential scaling problem of full-rank grid-based representations.

Quantum chemical methods for the investigation of photoinitiated processes in biological systems: theory and applications.

PubMed

Dreuw, Andreas

2006-11-13

With the advent of modern computers and advances in the development of efficient quantum chemical computer codes, the meaningful computation of large molecular systems at a quantum mechanical level became feasible. Recent experimental effort to understand photoinitiated processes in biological systems, for instance photosynthesis or vision, at a molecular level also triggered theoretical investigations in this field. In this Minireview, standard quantum chemical methods are presented that are applicable and recently used for the calculation of excited states of photoinitiated processes in biological molecular systems. These methods comprise configuration interaction singles, the complete active space self-consistent field method, and time-dependent density functional theory and its variants. Semiempirical approaches are also covered. Their basic theoretical concepts and mathematical equations are briefly outlined, and their properties and limitations are discussed. Recent successful applications of the methods to photoinitiated processes in biological systems are described and theoretical tools for the analysis of excited states are presented.

Generalized theoretical method for the interaction between arbitrary nonuniform electric field and molecular vibrations: Toward near-field infrared spectroscopy and microscopy

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

Iwasa, Takeshi, E-mail: tiwasa@mail.sci.hokudai.ac.jp; Takenaka, Masato; Taketsugu, Tetsuya

A theoretical method to compute infrared absorption spectra when a molecule is interacting with an arbitrary nonuniform electric field such as near-fields is developed and numerically applied to simple model systems. The method is based on the multipolar Hamiltonian where the light-matter interaction is described by a spatial integral of the inner product of the molecular polarization and applied electric field. The computation scheme is developed under the harmonic approximation for the molecular vibrations and the framework of modern electronic structure calculations such as the density functional theory. Infrared reflection absorption and near-field infrared absorption are considered as model systems.more » The obtained IR spectra successfully reflect the spatial structure of the applied electric field and corresponding vibrational modes, demonstrating applicability of the present method to analyze modern nanovibrational spectroscopy using near-fields. The present method can use arbitral electric fields and thus can integrate two fields such as computational chemistry and electromagnetics.« less