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AgeCommit message (Collapse)Author
2010-03-31Clarify scattering factors (though I'm still not sure..)Thomas White
2010-03-30Handle Debye-Waller factors correctlyThomas White
2010-03-29get_hkl: Only *save* reflections out to a certain resolutionThomas White
2010-03-29get_hkl: Generate reflections out to a certain resolutionThomas White
2010-03-26Don't try to render PDBs, part III: tidy up and fixThomas White
2010-03-26Uncomment species listThomas White
2010-03-25Handle "ATOM" and "HETATM" in PDBsThomas White
2010-03-25Improved PDB parserThomas White
2010-03-17Fix various memory leaks and tidy a few thingsThomas White
2010-03-05Read cell from PDBThomas White
2010-03-03Remove commented codeThomas White
2010-02-22Tidy some things up:Thomas White
s convention detector geometry comments, help messages
2010-02-05Tidy up abort()sThomas White
... to avoid the special hell reserved for programmers who do this kind of thing.
2010-02-03Remove many debug messagesThomas White
2010-01-26Slightly more helpful warning messageThomas White
2010-01-22Move scattering factors to a common locationThomas White
2010-01-15Update copyright datesThomas White
2010-01-15File handling fixesThomas White
2009-12-16Update boilerplate commentsThomas White
2009-11-27Macros for status and error messagesThomas White
2009-11-26Remove a huge bottleneck in the scattering factor calculationThomas White
2009-11-26WhitespaceThomas White
2009-11-25Improve progress barThomas White
2009-11-25Neaten molecule shift mugwatchThomas White
2009-11-25Introduce integr_simThomas White
2009-11-25Make Debye-Waller parameter optionalThomas White
2009-11-25WhitespaceThomas White
2009-11-25Make cache for f1f2 workThomas White
2009-11-25Progress bar improvements and tidy-upThomas White
2009-11-24Tidy up, fix thingsThomas White
2009-11-24CommentsThomas White
2009-11-24Only calculate molecular transform at Bragg positionsThomas White
2009-11-23Centre the molecule before calculating structure factorsThomas White
Also fixes an incorrect comment
2009-11-23WhitespaceThomas White
2009-11-19Make molecular transform workThomas White
2009-11-19Tidy up floating-point precisionThomas White
2009-11-19Nicer species table layoutThomas White
2009-11-17Add memoization to scattering factor calculationThomas White
2009-11-17Move load_molecule to sfacThomas White
2009-11-17Move scattering factor stuff to new fileThomas White
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