PORT OF NON LINEAR LEAST SQUARES & 1D SIMULATION SOFTWARE TO WINDOWS OS

这个子项目是利用资源的许多研究子项目之一。 由NIH/NCRR资助的中心拨款提供。对子项目的主要支持 子项目的首席调查员可能是由其他来源提供的， 包括美国国立卫生研究院的其他来源。为子项目列出的总成本可能 表示该子项目使用的中心基础设施的估计数量， 不是由NCRR赠款提供给次级项目或次级项目工作人员的直接资金。 随着越来越多的人接受Cygwin和其他公共域包，如Python和Perl/tk作为Windows操作系统的通用和可扩展编程环境，我们已经将一些最常用的模拟和非线性最小二乘(NLLS)拟合例程移植到Windows OS中。我们这样做是为了促进它们在ESR社区中的传播，他们中的许多人使用Windows OS。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Unix操作系统编写的。为了方便Windows中的图形调用，我们使用Perl/tk对图形密集型部分的代码进行了很大程度的重写。由于经验表明，这种解释语言为测试和调试提供了显著的优势，因此用户界面也正在用Python语言重写。从用户S的角度来看，一旦安装了公共领域的cygwin、perl/tk和python包，由源代码和Makefile组成的整个包将“开箱即用”地编译和运行，而不需要研究人员进行额外的工作。为了便于传播这些新的软件包，我们将把它们放在中心的ftp网站上，当这些软件包足够稳定，可以广泛传播时，可以通过我们的主页访问。我们还在根据ESR社区用户的反馈将改进软件的建议纳入其中。在时间和资源允许的情况下，我们将把这些模拟和装配包移植到Macintosh操作系统上。

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 cygwin and other public-domain packages such as python and perl/tk as a versatile and extendable programming environment for the windows operating system, we have undertaken a port of some of our most commonly used simulation and non-linear least-squares (NLLS) fitting routines to the windows OS. We have done so in order to facilitate their dissemination amongst the ESR community, many of whom use the windows OS. 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 the unix operating system. In order to facilitate the graphics calls within windows, we have largely completed a rewrite of the graphics intensive parts of the code using perl/tk. The user interface is also being rewritten in python as experience has shown that this interpreted language offers significant advantages for testing and debugging. From the user¿s perspective, the entire package consisting of the source code and makefile will compile and run "out of the box" without additional effort by the researcher, once the public domain cygwin, perl/tk and python packages are installed. In order to facilitate the dissemination of these new software packages, we will place them on the center's ftp site, accessible through our homepage, when the package is stable enough for extensive dissemination. We are also in the process of incorporating suggestions for improvements in the software package based on feedback from users in the ESR community. As time and resources permit, we will port these simulation and fitting packages to the macintosh OS.