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突破晶体学的西西弗斯式困境:从纸笔计算到一键求解结构——晶体学软件开发、维护与分发的过去、现在与未来

Busting out of crystallography's Sisyphean prison: from pencil and paper to structure solving at the press of a button: past, present and future of crystallographic software development, maintenance and distribution.

作者信息

Cranswick Lachlan Michael David

机构信息

National Research Council of Canada, Chalk River Laboratories, Chalk River, Ontario, K0J 1P0, Canada.

出版信息

Acta Crystallogr A. 2008 Jan;64(Pt 1):65-87. doi: 10.1107/S0108767307051355. Epub 2007 Dec 21.

Abstract

The history of crystallographic computing and use of crystallographic software is one which traces the escape from the drudgery of manual human calculations to a world where the user delegates most of the travail to electronic computers. In practice, this involves practising crystallographers communicating their thoughts to the crystallographic program authors, in the hope that new procedures will be implemented within their software. Against this background, the development of small-molecule single-crystal and powder diffraction software is traced. Starting with the analogue machines and the use of Hollerith tabulators of the late 1930's, it is shown that computing developments have been science led, with new technologies being harnessed to solve pressing crystallographic problems. The development of software is also traced, with a final caution that few of the computations now performed daily are really understood by the program users. Unless a sufficient body of people continues to dismantle and re-build programs, the knowledge encoded in the old programs will become as inaccessible as the knowledge of how to build the Great Pyramid at Giza.

摘要

晶体学计算及晶体学软件使用的历史,是一段从繁重的人工计算中解脱出来,进入一个用户将大部分工作交给电子计算机的世界的历程。实际上,这涉及到实践晶体学家将他们的想法传达给晶体学程序作者,期望新程序能在其软件中得以实现。在此背景下,追溯了小分子单晶和粉末衍射软件的发展历程。从20世纪30年代末的模拟机器以及穿孔卡片制表机的使用开始,表明计算技术的发展是由科学引领的,新技术被用于解决紧迫的晶体学问题。还追溯了软件的发展,最后提醒的是,程序用户很少真正理解现在每天执行的计算。除非有足够多的人继续拆解并重新编写程序,否则旧程序中编码的知识将变得像建造吉萨大金字塔的知识一样难以获取。

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