PORT OF ESR SIMULATION & LEAST SQUARES FITTING SOFTWARE TO LINUX

ESR 模拟端口

• 批准号: 8172059
• 负责人: KEITH A EARLE
• 金额: $ 0.09万
• 依托单位: CORNELL UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-09-01 至 2011-08-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8172059
• 关键词: Architecture; Boxing; Communities; Computer Retrieval of Information on Scientific Projects Database; Computer software; Educational workshop; Ensure; Feedback; Funding; Grant; Hand; Institution; Least-Squares Analysis; Linux; Modification; Operating System; Research; Research Personnel; Resources; Running; Site; Source; Source Code; Suggestion; System; Testing; Time; United States National Institutes of Health; Writing; base; graphical user interface; simulation; simulation software

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. With the growing acceptance of Linux as a versatile and common operating system for x86 based machines, we have undertaken a linux port of some of our most commonly used simulation and non-linear least-squares (NLLS) fitting routines in order to facilitate their dissemination among the ESR community. This is particularly important for the NLLS fitting routines with graphical display of the spectrum and fit that we use with our 1D spectra. The original package was written for the X-windows system and rs6000 architecture. Given that the X-window system is quite common in the linux community, it was a relatively straightforward task to port the graphical interface. Furthermore, the computationally intensive sections of the package with extensive calls to linear algebra (LA) routines are written in such a way that they make no use of commercial LA packages and their attendant restrictions on subsequent dissemination of the source code. Thus, the entire package consisting of the source code and makefile compiles and runs "out of the box". The port did require some modifications of the original computational sections of the package in order to ensure consistency of array boundaries. It was found that the original 1D simulation software was very robust in this regard. In order to facilitate the dissemination of these new software packages, we have placed them on the center's ftp site, accessible through our homepage. This new software package benefited from extensive testing at the recent hands-on ESR spectral simulation workshop sponsored by ACERT. User feedback led to a number of suggestions for improvements to the package, and these are being incorporated as time and other resources permit.

该副本是利用众多研究子项目之一 由NIH/NCRR资助的中心赠款提供的资源。子弹和 调查员（PI）可能已经从其他NIH来源获得了主要资金， 因此可以在其他清晰的条目中代表。列出的机构是 对于中心，这不一定是调查员的机构。 随着Linux成为基于X86的机器的多功能和常见操作系统，我们已经承担了一些最常用的模拟和非线性最小二乘（NLL）拟合程序的Linux端口，以促进其在ESR社区中的传播。 这对于具有我们与1D光谱使用的频谱和拟合图的图形显示的NLLS拟合程序尤其重要。 原始软件包是为X-Windows系统和RS6000体系结构编写的。 鉴于X-Window系统在Linux社区中很常见，因此移植图形接口是相对简单的任务。 此外，包装的计算密集型部分具有对线性代数（LA）例程的广泛呼叫的编写方式，以使他们不使用商业LA包及其随后传播源代码的商业la套件及其随之而来的限制。 因此，由源代码和MakeFile编译并运行“开箱即用”的整个软件包。 该端口确实需要对软件包的原始计算部分进行一些修改，以确保数组边界的一致性。 发现原始的1D仿真软件在这方面非常强大。 为了促进这些新软件包的传播，我们将它们放在中心的FTP站点上，可以通过我们的主页访问。 这个新的软件包受益于最近由Acert赞助的最近动手ESR光谱仿真研讨会上的广泛测试。 用户反馈导致了许多改进软件包的建议，并且这些建议已作为时间和其他资源允许合并。