PORT OF ESR SIMULATION & LEAST SQUARES FITTING SOFTWARE TO LINUX

该子项目是利用 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。列出的机构是 中心，不一定是研究者的机构。 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端口，以促进它们在ESR社区中的传播。 这对于具有光谱图形显示的NLLS拟合例程以及我们用于1D光谱的拟合尤为重要。 最初的软件包是为X-windows系统和rs6000架构编写的。 由于X-window系统在Linux社区中非常普遍，因此移植图形界面是一项相对简单的任务。 此外，软件包的计算密集型部分（大量调用线性代数（LA）例程）是以这样一种方式编写的，即它们不使用商业LA软件包及其对源代码后续传播的限制。 因此，由源代码和makefile组成的整个包都可以“开箱即用”地编译和运行。 端口确实需要对软件包的原始计算部分进行一些修改，以确保阵列边界的一致性。 结果发现，原来的一维模拟软件在这方面是非常强大的。 为了方便这些新软件包的传播，我们将它们放在中心的ftp网站上，可通过我们的主页访问。 这个新的软件包受益于广泛的测试，在最近的动手ESR光谱模拟研讨会主办的ACERT。 用户的反馈导致提出了一些改进该软件包的建议，目前正在时间和其他资源允许的情况下将这些建议纳入其中。

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.