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.

Towards a refinement calculus for concurrent real-time programs

We define a language and a predicative semantics to model concurrent real-time programs. We consider different communication paradigms between the concurrent components of a program: communication via shared variables and asynchronous message passing (for different models of channels). The semantics is the basis for a refinement calculus to derive machine-independent concurrent real-time programs from specifications. We give some examples of refinement laws that deal with concurrency.

Refining exceptions using King and Morgan's exit construct

In this paper we discuss the refinement of exceptions. We extend the Guarded Command Language normally used in the refinement calculus, with a simple exception handling statement, which we model using King and Morgan's exit statement (1995). We derive some variants of King and Morgan's refinement laws for their exit statement, and illustrate the approach with an example of a refinement of a simple program.

Abstract specification in Object-Z and CSP

A number of integrations of the state-based specification language Object-Z and the process algebra CSP have been proposed in recent years. In developing such integrations, a number of semantic decisions have to be made. In particular, what happens when an operation's precondition is not satisfied? Is the operation blocked, i.e., prevented from occurring, or can it occur with an undefined result? Also, are outputs from operations angelic, satisfying the environment's constraints on them, or are they demonic and not influenced by the environment at all? In this paper we discuss the differences between the models, and show that by adopting a blocking model of preconditions together with an angelic model of outputs one can specify systems at higher levels of abstraction.

Computer-aided programming using formally specificed design templates

This paper describes a formal component language, used to support automated component-based program development. The components, referred to as templates, are machine processable, meaning that appropriate tool support, such as retrieval support, can be developed. The templates are highly adaptable, meaning that they can be applied to a wide range of problems. Some of the main features of the language are described, including: higher-order parameters; state variable declarations; specification statements and conditionals; applicability conditions and theories; meta-level place holders; and abstract data structures.

A formal metamodeling approach to a transformation between the UML state machine and object-z

A significant problem with currently suggested approaches for transforming between models in different languages is that the transformation is often described imprecisely, with the result that the overall transformation task may be imprecise, incomplete and inconsistent. This paper presents a formal metamodeling approach for transforming between UML and Object-Z. In the paper, the two languages are defined in terms of their formal metamodels, and a systematic transformation between the models is provided at the meta-level in terms of formal mapping functions. As a consequence, we can provide a precise, consistent and complete transformation between them.

Structured ontology and information retrieval for email search and discovery

This paper discusses an document discovery tool based on formal concept analysis. The program allows users to navigate email using a visual lattice metaphor rather than a tree. It implements a virtual file structure over email where files and entire directories can appear in multiple positions. The content and shape of the lattice formed by the conceptual ontology can assist in email discovery. The system described provides more flexibility in retrieving stored emails than what is normally available in email clients. The paper discusses how conceptual ontologies can leverage traditional document retrieval systems.

UQ RoboRoos: Achieving power and agility in a small size robot

The UQ RoboRoos have been developed to participate in the RoboCup robot soccer small size league over several years. RoboCup 2001 saw a focus on the mechanical design of the RoboRoos, with the introduction of an omni-directional drive system and a high power kicker. The change in mechanical design had implications for the rest of the system particularly navigation and multi-robot planning. In addition, the overhead vision system was upgraded to improve reliability and robustness.