22 resultados para Rietveld refinement


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This paper describes work towards the deployment of flexible self-management into real-time embedded systems. A challenging project which focuses specifically on the development of a dynamic, adaptive automotive middleware is described, and the specific self-management requirements of this project are discussed. These requirements have been identified through the refinement of a wide-ranging set of use cases requiring context-sensitive behaviours. A sample of these use-cases is presented to illustrate the extent of the demands for self-management. The strategy that has been adopted to achieve self-management, based on the use of policies is presented. The embedded and real-time nature of the target system brings the constraints that dynamic adaptation capabilities must not require changes to the run-time code (except during hot update of complete binary modules), adaptation decisions must have low latency, and because the target platforms are resource-constrained the self-management mechanism have low resource requirements (especially in terms of processing and memory). Policy-based computing is thus and ideal candidate for achieving the self-management because the policy itself is loaded at run-time and can be replaced or changed in the future in the same way that a data file is loaded. Policies represent a relatively low complexity and low risk means of achieving self-management, with low run-time costs. Policies can be stored internally in ROM (such as default policies) as well as externally to the system. The architecture of a designed-for-purpose powerful yet lightweight policy library is described. A suitable evaluation platform, supporting the whole life-cycle of feasibility analysis, concept evaluation, development, rigorous testing and behavioural validation has been devised and is described.

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In this chapter we look at JOSTLE, the multilevel graph-partitioning software package, and highlight some of the key research issues that it addresses. We first outline the core algorithms and place it in the context of the multilevel refinement paradigm. We then look at issues relating to its use as a tool for parallel processing and, in particular, partitioning in parallel. Since its first release in 1995, JOSTLE has been used for many mesh-based parallel scientific computing applications and so we also outline some enhancements such as multiphase mesh-partitioning, heterogeneous mapping and partitioning to optimise subdomain shape

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This paper presents two multilevel refinement algorithms for the capacitated clustering problem. Multilevel refinement is a collaborative technique capable of significantly aiding the solution process for optimisation problems. The central methodologies of the technique are filtering solutions from the search space and reducing the level of problem detail to be considered at each level of the solution process. The first multilevel algorithm uses a simple tabu search while the other executes a standard local search procedure. Both algorithms demonstrate that the multilevel technique is capable of aiding the solution process for this combinatorial optimisation problem.

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Within the building evacuation context, wayfinding describes the process in which an individual located within an arbitrarily complex enclosure attempts to find a path which leads them to relative safety, usually the exterior of the enclosure. Within most evacuation modelling tools, wayfinding is completely ignored; agents are either assigned the shortest distance path or use a potential field to find the shortest path to the exits. In this paper a novel wayfinding technique that attempts to represent the manner in which people wayfind within structures is introduced and demonstrated through two examples. The first step is to encode the spatial information of the enclosure in terms of a graph. The second step is to apply search algorithms to the graph to find possible routes to the destination and assign a cost to the routes based on their personal route preferences such as "least time" or "least distance" or a combination of criteria. The third step is the route execution and refinement. In this step, the agent moves along the chosen route and reassesses the route at regular intervals and may decide to take an alternative path if the agent determines that an alternate route is more favourable e.g. initial path is highly congested or is blocked due to fire.

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Rhodanines (2-thio-4-oxothiazolidines) are synthetic small molecular weight organic molecules with diverse applications in biochemistry, medicinal chemistry, photochemistry, coordination chemistry and industry. The X-ray crystal structure determination of two rhodanine derivatives, namely (I), 3-aminorhodanine [3-amino-2-thio-4-oxothiazolidine], C3H4N2OS2, and (II) 3-methylrhodanine [3-methyl-2-thio-4-oxothiazolidine], C4H5NOS2, have been conducted at 100 K. I crystallizes in the monoclinic space group P2(1)/n with unit cell parameters a = 9.662(2), b = 9.234(2), c = 13.384(2) angstrom, beta = 105.425(3)degrees, V = 1151.1(3) angstrom(3), Z = 8 (2 independent molecules per asymmetric unit), density (calculated) = 1.710 mg/m(3), absorption coefficient = 0.815 mm(-1). II crystallizes in the orthorhombic space group Iba2 with unit cell a = 20.117(4), b = 23.449(5), c = 7.852(2) angstrom, V = 3703.9(12) angstrom(3), Z = 24 (three independent molecules per asymmetric unit), density (calculated) = 1.584 mg/m(3), absorption coefficient 0.755 mm(-1). For I in the final refinement cycle the data/restraints/parameter ratios were 2639/0/161, goodness-of-fit on F-2 = 0.934, final R indices [I > 2sigma(I)] were R1 = 0.0299, wR2 = 0.0545 and R indices (all data) R1 = 0.0399, wR2 = 0.0568. The largest difference peak and hole were 0.402 and -0.259 e angstrom(-3). For II in the final refinement cycle the data/restraints/parameter ratios were 3372/1/221, goodness-of-fit on F(2) = 0.950, final R indices [I > 2sigma(I)] were R1 = 0.0407, wR2 = 0.1048 and R indices (all data) R1 = 0.0450, wR2 = 0.1088. The absolute structure parameter = 0.19(9) and largest difference peak and hole 0.934 and -0.301 e angstrom(-3). Details of the geometry of the five molecules (two for I and three for II) and the crystal structures are fully discussed. Corresponding features of the molecular geometry are highly consistent and firmly establish the geometry of the rhodanine

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Zinkin's lucid challenge to Jung makes perfect sense. Indeed, it is the implications of this `making sense' that this paper addresses. For Zinkin's characterization of the `self' takes it as a `concept' requiring coherence; a variety of abstract non-contextual knowledge that itself has a mythical heritage. Moreover, Zinkin's refinement of Jung seeks to make his work fit for the scientific paradigm of modernity. In turn, modernity's paradigm owes much to Newton's notion of knowledge via reductionism. Here knowledge or investigation is divided up into the smallest possible units with the aim of eventually putting it all together into `one' picture of scientific truth. Unfortunately, `reductionism' does not do justice to the resonant possibilities of Jung's writing. These look forward to a new scientific paradigm of the twenty-first century, of the interactive `field', emergence and complexity theory. The paper works paradoxically by discovering Zinkin's `intersubjective self' after all, in two undervalued narratives by Jung, his doctoral thesis and a short late ghost story. However, in the ambivalences and radical fictional experimentation of these fascinating texts can be discerned an-Other self, one both created and found. [From the Publisher]

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N-acetyl-L-glutamic acid, crystallizes in the orthorhombic space group P2(1)2(1)2(1) with unit cell parameters a = 4.747(3), b = 12.852(7), c = 13.906(7) Å, V = 848.5(8) Å3, Z = 4, density (calculated) = 1.481 mg/m3, linear absorption coefficient 0.127 mm−1. The crystal structure determination was carried out with MoKalpha X-ray data measured with liquid nitrogen cooling at 100(2) K temperature. In the final refinement cycle the data/restraints/parameter ratios were 1,691/0/131; goodness-of-fit on F(2) = 1.122. Final R indices for [I > 2sigma(I)] were R1 = 0.0430, wR2 = 0.0878 and R indices (all data) R1 = 0.0473, wR2 = 0.0894. The largest electron density difference peak and hole were 0.207 and −0.154 eÅ(−3). Details of the molecular geometry are discussed and compared with a model DFT structure calculated using Gaussian 98.