A short history of SHELX
A short history of SHELX
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DOI：
10.1107/s0108767307043930
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发表时间：
2008-01-01
影响因子：
1.8
通讯作者：
Sheldrick, George M.
中科院分区：
文献类型：
--
作者：
Sheldrick, George M.
本文叙述了SHELX计算机程序系统从SHELX-76至今的发展情况。除了确定有用的创新，已进入一般使用，通过他们的实施SHELX，一个关键的分析是不太成功的功能，错过的机会和可取的改进，为未来版本的软件。试图了解如何一个程序最初设计的摄影强度数据，穿孔卡和计算机超过10000倍，比平均现代个人电脑已经设法生存这么长时间。SHELXL是小分子精细化中应用最广泛的程序，而SHELXS和SHELXD通常被用于结构解析，尽管客观上存在上级程序。SHELXL还发现了针对高分辨率或孪生数据的大分子细化的利基; SHELXPRO充当大分子应用的接口。SHELXC、SHELXD和SHELXE被证明可用于大分子的实验定相，特别是因为它们快速且稳健，因此通常用于高通量定相的管道中。当在晶体结构测定过程中使用一个或多个开源SHELX程序（和布鲁克AXS版本SHELXTL）时，本文可作为一般文献引用。
An account is given of the development of the SHELX system of computer programs from SHELX-76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation in SHELX, a critical analysis is presented of the less-successful features, missed opportunities and desirable improvements for future releases of the software. An attempt is made to understand how a program originally designed for photographic intensity data, punched cards and computers over 10000 times slower than an average modern personal computer has managed to survive for so long. SHELXL is the most widely used program for small-molecule refinement and SHELXS and SHELXD are often employed for structure solution despite the availability of objectively superior programs. SHELXL also finds a niche for the refinement of macromolecules against high-resolution or twinned data; SHELXPRO acts as an interface for macromolecular applications. SHELXC, SHELXD and SHELXE are proving useful for the experimental phasing of macromolecules, especially because they are fast and robust and so are often employed in pipelines for high-throughput phasing. This paper could serve as a general literature citation when one or more of the open-source SHELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.