PORT OF ESR SIMULATION & LEAST SQUARES FITTING SOFTWARE TO LINUX

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 随着越来越多的人接受Linux作为基于x86的机器的通用通用操作系统，我们已经承担了一些最常用的模拟和非线性最小二乘(NLLS)拟合例程的Linux移植，以促进它们在ESR社区中的传播。这对于用图形显示光谱的NLLS拟合例程和我们在1D光谱中使用的拟合尤其重要。最初的包是为X-WINDOWS系统和RS6000体系结构编写的。鉴于X-Window系统在Linux社区中非常常见，移植图形界面是一项相对简单的任务。此外，包的计算密集型部分具有对线性代数(LA)例程的广泛调用，其编写方式是不使用商业LA包及其对源代码后续分发的随之而来的限制。因此，由源代码和Makefile组成的整个包“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。研究发现，原来的一维仿真软件在这方面是非常稳健的。为了便于传播这些新的软件包，我们已将它们放在中心的ftp网站上，可通过我们的主页访问。这个新的软件包得益于最近由Acert赞助的动手ESR光谱模拟研讨会上的广泛测试。用户反馈导致了对该包的一些改进建议，这些建议正在时间和其他资源允许的情况下纳入。

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.