XSophe, a computer simulation software suite for the analysis of electron paramagnetic resonance spectra

The XSophe computer simulation software suite consisting of a daemon, the XSophe interface and the computational program Sophe is a state of the art package for the simulation of electron paramagnetic resonance spectra. The Sophe program performs the computer simulation and includes a number of new technologies including; the SOPHE partition and interpolation schemes, a field segmentation algorithm, homotopy, parallelisation and spectral optimisation. The SOPHE partition and interpolation scheme along with a field segmentation algorithm greatly increases the speed of simulations for most systems. Multidimensional homotopy provides an efficient method for accurately tracing energy levels and hence tracing transitions in the presence of energy level anticrossings and looping transitions and allowing computer simulations in frequency space. Recent enhancements to Sophe include the generalised treatment of distributions of orientational parameters, termed the mosaic misorientation linewidth model and a faster more efficient algorithm for the calculation of resonant field positions and transition probabilities. For complex systems the parallelisation enables the simulation of these systems on a parallel computer and the optimisation algorithms in the suite provide the experimentalist with the possibility of finding the spin Hamiltonian parameters in a systematic manner rather than a trial-and-error process. The XSophe software suite has been used to simulate multifrequency EPR spectra (200 MHz to 6 00 GHz) from isolated spin systems (S > ~½) and coupled centres (Si, Sj _> I/2). Griffin, M.; Muys, A.; Noble, C.; Wang, D.; Eldershaw, C.; Gates, K.E.; Burrage, K.; Hanson, G.R."XSophe, a Computer Simulation Software Suite for the Analysis of Electron Paramagnetic Resonance Spectra", 1999, Mol. Phys. Rep., 26, 60-84.

Xsophe, A computer simulation software suite (v 1.1) and its application to the analysis of EPR spectra from the molbydoenzyme dimethylsulfide dehydrogenase

Proceedings of the 44th Rocky Mountain conference on analytical chemistry

Introduction to the theory and application of data envelopment analysis:a foundation text with integrated software

The book aims to introduce the reader to DEA in the most accessible manner possible. It is specifically aimed at those who have had no prior exposure to DEA and wish to learn its essentials, how it works, its key uses, and the mechanics of using it. The latter will include using DEA software. Students on degree or training courses will find the book especially helpful. The same is true of practitioners engaging in comparative efficiency assessments and performance management within their organisation. Examples are used throughout the book to help the reader consolidate the concepts covered. Table of content: List of Tables. List of Figures. Preface. Abbreviations. 1. Introduction to Performance Measurement. 2. Definitions of Efficiency and Related Measures. 3. Data Envelopment Analysis Under Constant Returns to Scale: Basic Principles. 4. Data Envelopment Analysis under Constant Returns to Scale: General Models. 5. Using Data Envelopment Analysis in Practice. 6. Data Envelopment Analysis under Variable Returns to Scale. 7. Assessing Policy Effectiveness and Productivity Change Using DEA. 8. Incorporating Value Judgements in DEA Assessments. 9. Extensions to Basic DEA Models. 10. A Limited User Guide for Warwick DEA Software. Author Index. Topic Index. References.

Evaluating the evaluator:modelling systematic data analysis strategies for software selection

Developers of interactive software are confronted by an increasing variety of software tools to help engineer the interactive aspects of software applications. Not only do these tools fall into different categories in terms of functionality, but within each category there is a growing number of competing tools with similar, although not identical, features. Choice of user interface development tool (UIDT) is therefore becoming increasingly complex.

Comparative Analysis: A Feasible Software Engineering Method

The reasonable choice is a critical success factor for decision- making in the field of software engineering (SE). A case-driven comparative analysis has been introduced and a procedure for its systematic application has been suggested. The paper describes how the proposed method can be built in a general framework for SE activities. Some examples of experimental versions of the framework are brie y presented.

Computer Support of Semantic Text Analysis of a Technical Specification on Designing Software

The given work is devoted to development of the computer-aided system of semantic text analysis of a technical specification. The purpose of this work is to increase efficiency of software engineering based on automation of semantic text analysis of a technical specification. In work it is offered and investigated a technique of the text analysis of a technical specification is submitted, the expanded fuzzy attribute grammar of a technical specification, intended for formalization of limited Russian language is constructed with the purpose of analysis of offers of text of a technical specification, style features of the technical specification as class of documents are considered, recommendations on preparation of text of a technical specification for the automated processing are formulated. The computer-aided system of semantic text analysis of a technical specification is considered. This system consist of the following subsystems: preliminary text processing, the syntactic and semantic analysis and construction of software models, storage of documents and interface.

An Analysis and Forecast of Software and Services Research in Bulgaria

In the last 40 years much has been achieved in Software Engineering research and still more is to be done. Although significant progress is being made on several fronts in Service-Oriented Architecture (SOA), there is still no set of clear, central themes to focus research activity on. A task within the EU FP7 Sister project aimed at defining research priorities for the Faculty of Mathematics and Informatics (Sofia University) in the area of Software and Services. A dedicated methodology was proposed and developed, based on various sources of information. The information accumulated was systematised and processed according to this methodology. The final results obtained are described and discussed here.

A framework for specification and analysis of software architectures

Software architecture is the abstract design of a software system. It plays a key role as a bridge between requirements and implementation, and is a blueprint for development. The architecture represents a set of early design decisions that are crucial to a system. Mistakes in those decisions are very costly if they remain undetected until the system is implemented and deployed. This is where formal specification and analysis fits in. Formal specification makes sure that an architecture design is represented in a rigorous and unambiguous way. Furthermore, a formally specified model allows the use of different analysis techniques for verifying the correctness of those crucial design decisions. ^ This dissertation presented a framework, called SAM, for formal specification and analysis of software architectures. In terms of specification, formalisms and mechanisms were identified and chosen to specify software architecture based on different analysis needs. Formalisms for specifying properties were also explored, especially in the case of non-functional properties. In terms of analysis, the dissertation explored both the verification of functional properties and the evaluation of non-functional properties of software architecture. For the verification of functional property, methodologies were presented on how to apply existing model checking techniques on a SAM model. For the evaluation of non-functional properties, the dissertation first showed how to incorporate stochastic information into a SAM model, and then explained how to translate the model to existing tools and conducts the analysis using those tools. ^ To alleviate the analysis work, we also provided a tool to automatically translate a SAM model for model checking. All the techniques and methods described in the dissertation were illustrated by examples or case studies, which also served a purpose of advocating the use of formal methods in practice. ^

Flood risk analysis of the White Oak Creek watershed in Oak Ridge, Tennessee using MIKE SHE and MIKE 11 software

The purpose of this study was to determine the flooding potential of contaminated areas within the White Oak Creek watershed in the Oak Ridge Reservation in Tennessee. The watershed was analyzed with an integrated surface and subsurface numerical model based on MIKE SHE/MIKE 11 software. The model was calibrated and validated using five decades of historical data. A series of simulations were conducted to determine the watershed response to 25 year, 100 year and 500 year precipitation forecasts; flooding maps were generated for those events. Predicted flood events were compared to Log Pearson III flood flow frequency values for validation. This investigation also provides an improved understanding of the water fluxes between the surface and subsurface subdomains as they affect flood frequencies. In sum, this study presents crucial information to further assess the environmental risks of potential mobilization of contaminants of concern during extreme precipitation events.

An automated approach for performance deviation analysis of evolving software systems

A manutenção e evolução de sistemas de software tornou-se uma tarefa bastante crítica ao longo dos últimos anos devido à diversidade e alta demanda de funcionalidades, dispositivos e usuários. Entender e analisar como novas mudanças impactam os atributos de qualidade da arquitetura de tais sistemas é um pré-requisito essencial para evitar a deterioração de sua qualidade durante sua evolução. Esta tese propõe uma abordagem automatizada para a análise de variação do atributo de qualidade de desempenho em termos de tempo de execução (tempo de resposta). Ela é implementada por um framework que adota técnicas de análise dinâmica e mineração de repositório de software para fornecer uma forma automatizada de revelar fontes potenciais – commits e issues – de variação de desempenho em cenários durante a evolução de sistemas de software. A abordagem define quatro fases: (i) preparação – escolher os cenários e preparar os releases alvos; (ii) análise dinâmica – determinar o desempenho de cenários e métodos calculando seus tempos de execução; (iii) análise de variação – processar e comparar os resultados da análise dinâmica para releases diferentes; e (iv) mineração de repositório – identificar issues e commits associados com a variação de desempenho detectada. Estudos empíricos foram realizados para avaliar a abordagem de diferentes perspectivas. Um estudo exploratório analisou a viabilidade de se aplicar a abordagem em sistemas de diferentes domínios para identificar automaticamente elementos de código fonte com variação de desempenho e as mudanças que afetaram tais elementos durante uma evolução. Esse estudo analisou três sistemas: (i) SIGAA – um sistema web para gerência acadêmica; (ii) ArgoUML – uma ferramenta de modelagem UML; e (iii) Netty – um framework para aplicações de rede. Outro estudo realizou uma análise evolucionária ao aplicar a abordagem em múltiplos releases do Netty, e dos frameworks web Wicket e Jetty. Nesse estudo foram analisados 21 releases (sete de cada sistema), totalizando 57 cenários. Em resumo, foram encontrados 14 cenários com variação significante de desempenho para Netty, 13 para Wicket e 9 para Jetty. Adicionalmente, foi obtido feedback de oito desenvolvedores desses sistemas através de um formulário online. Finalmente, no último estudo, um modelo de regressão para desempenho foi desenvolvido visando indicar propriedades de commits que são mais prováveis a causar degradação de desempenho. No geral, 997 commits foram minerados, sendo 103 recuperados de elementos de código fonte degradados e 19 de otimizados, enquanto 875 não tiveram impacto no tempo de execução. O número de dias antes de disponibilizar o release e o dia da semana se mostraram como as variáveis mais relevantes dos commits que degradam desempenho no nosso modelo. A área de característica de operação do receptor (ROC – Receiver Operating Characteristic) do modelo de regressão é 60%, o que significa que usar o modelo para decidir se um commit causará degradação ou não é 10% melhor do que uma decisão aleatória.