PORT OF ESR SIMULATION & LEAST SQUARES FITTING SOFTWARE TO LINUX

ESR 模拟端口

• 批准号: 8363932
• 负责人: KEITH A EARLE
• 金额: $ 0.14万
• 依托单位: CORNELL UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-01 至 2012-08-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8363932
• 关键词: Architecture; Communities; Computer software; Educational workshop; Ensure; Feedback; Funding; Grant; Least-Squares Analysis; Linux; Modification; National Center for Research Resources; Operating System; Principal Investigator; Research; Research Infrastructure; Resources; Running; Site; Source; Source Code; Suggestion; System; Technology; Testing; Time; United States National Institutes of Health; Writing; base; cost; 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. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. 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.

该子项目是利用资源的众多研究子项目之一 由 NIH/NCRR 资助的中心拨款提供。子项目的主要支持 并且子项目的首席研究员可能是由其他来源提供的， 包括其他 NIH 来源。 子项目可能列出的总成本 代表子项目使用的中心基础设施的估计数量， NCRR 赠款不直接向子项目或子项目工作人员提供资金。 随着 Linux 作为基于 x86 的机器的多功能通用操作系统的接受度不断提高，我们对一些最常用的模拟和非线性最小二乘 (NLLS) 拟合例程进行了 Linux 移植，以促进其传播ESR 社区中。 这对于具有光谱图形显示的 NLLS 拟合例程以及我们与一维光谱一起使用的拟合尤其重要。 原始包是为 X-windows 系统和 rs6000 架构编写的。 鉴于 X-window 系统在 Linux 社区中相当普遍，移植图形界面是一项相对简单的任务。 此外，包中大量调用线性代数 (LA) 例程的计算密集型部分的编写方式使得它们不使用商业 LA 包以及随之而来的对源代码后续传播的限制。 因此，由源代码和 makefile 组成的整个包可以“开箱即用”地编译和运行。 该端口确实需要对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。 结果发现，原来的一维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。 这个新软件包受益于最近由 ACERT 赞助的 ESR 光谱模拟实践研讨会上的广泛测试。 用户反馈提出了许多改进该软件包的建议，这些建议将在时间和其他资源允许的情况下予以采纳。