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.

@article{Cranswick2008BustingOO,
  title={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.},
  author={Lachlan Michael David Cranswick},
  journal={Acta crystallographica. Section A, Foundations of crystallography},
  year={2008},
  volume={64 Pt 1},
  pages={
          65-87
        }
}
  • L. Cranswick
  • Published 2008
  • Mathematics, Medicine
  • Acta crystallographica. Section A, Foundations of crystallography
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… Expand
Imagine a crystal ’ s inner life
  • 2014
events for crystallography was a mishap. Rene-Just Haüy, a Parisian priest, had been invited to look at a friend’s latest acquisition, a beautiful prismatic calcite crystal. In a careless moment, theExpand
Teaching general chemistry, solid-state chemistry and crystallography in one comprehensive undergraduate course: can the effect be synergistic?
This contribution describes a 30-year experience of teaching a general course in solid-state chemistry for undergraduates, which introduces at the same time the main concepts of crystallography,Expand
The Roots of Bioinformatics
  • D. Searls
  • Computer Science, Medicine
  • PLoS Comput. Biol.
  • 2010
TLDR
The unique status of bioinformatics vis-a-vis science and technology is considered, and historical trends in biology and related fields that anticipated and prepared the way for bioinformics are explored. Expand

References

SHOWING 1-10 OF 161 REFERENCES
Use of Punched Card Tabulating Machines for Crystallographic Fourier Syntheses
TLDR
With rising standards of accuracy, some improvement is desirable on the existing Beevers-Lipson strips which have so far been most commonly used for 3-dimensional work; the ‘rounding-off’ errors arising from the use of the strips may in unfavourable cases lead to displacements of atomic centres. Expand
IL MILIONE: a suite of computer programs for crystal structure solution of proteins
TLDR
Is a suite of computer programs devoted to protein crystal structure determination by X-ray crystallography, which automatically uses the above information to phase protein reflections, and may succeed even with structures with up to 6000 non-H atoms in the asymmetric unit. Expand
The Computational Crystallography Toolbox: crystallographic algorithms in a reusable software framework
TLDR
The fundamental requirements for the Computational Crystallography Toolbox are outlined and the decisions that have lead to its implementation are explained, and the cctbx is released under an Open Source license to allow unrestricted use and continued development. Expand
Direct Methods from Birth to Maturity
The award of the Nobel Prize for Chemistry to two pioneers of direct methods, H. Hauptman and J. Karle, has been a recognition of the importance that these methods have attained, in crystallographyExpand
The application of commercial calculating machines to scientific computing
I propose to deal with one era in computing, but will first recall some of the landmarks in that art. Perhaps the first was the introduction of the decimal system. Then came the invention orExpand
WinGX suite for small-molecule single-crystal crystallography
The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and signi®cant updates to existing ones. FollowingExpand
Crystallographic Computing 3: Data Collection, Structure Determination, Proteins and Databases
The latest in a series on crystallographic computing, this collection of 33 papers covers the full spectrum of computer applications in crystallography, including the use of micro-, mini-, andExpand
The Cambridge Crystallography Subroutine Library
The Cambridge Crystallography Subroutine Library (CCSL) is a versatile set of subroutines which will have many different applications for non-standard crystallography. At present it is usedExpand
Single-crystal structure validation with the program PLATON
TLDR
The results of a single-crystal structure determination when in CIF format can now be validated routinely by automatic procedures, and the concepts of validation and the classes of checks carried out by the program PLATON as part of the IUCr checkCIF facility are described. Expand
The emperor's old clothes
The 1980 ACM Turing Award was presented to Charles Antony Richard Hoare, Professor of Computation at the University of Oxford, England, by Walter Carlson, Chairman of the Awards Committee, at the ACMExpand
...
1
2
3
4
5
...