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AgeCommit message (Collapse)Author
2018-05-07Preparation for adjusting B factor during post-refinementThomas White
Add --no-Bscale option to partialator, and pass down as far as needed residual() no longer does scaling: call scale_one_crystal() first if necessary scale_one() replaces old linear_scale() function to scale a pair of RefLists (but so far does the same as the old function)
2018-05-07Remove unused parameterThomas White
2018-05-02Remove scale_all_to_referenceThomas White
2018-05-02Comment out message about disabled functionThomas White
2018-04-24partialator: Add stream audit information to reflection listThomas White
2018-03-02Use old scaling codeThomas White
2018-03-02Remove unnecessary pmodelsThomas White
2018-03-02Don't calculate pobs if reference reflection is weakThomas White
2018-02-27Write logs for test programThomas White
2018-02-27Add --force-bandwidth and --force-radiusThomas White
2018-02-27Move pgraph.dat to pr-logs folderThomas White
2018-02-27partialator: Add -w and --operator optionsThomas White
2018-02-27Don't write pgraph.dat if --no-logsThomas White
2018-02-27partialator: Tidy up old log files, and add --no-logsThomas White
2018-02-27Update copyright dateThomas White
2018-02-27Don't write logs if --no-prThomas White
It just takes too long.
2018-02-27Add Ipart values to pgraphThomas White
2018-02-27Write spectra and grid scans after every iteration, and also before the ↵Thomas White
first and at end Also, do it in parallel.
2018-02-27Write spectrum graph at end againThomas White
2018-02-27Move specgraph stuff to post-refinement.cThomas White
2018-02-27Create a separate image structure for each imageThomas White
Because the wavelength is going to be refined and shouldn't be shared. In the future, the wavelength should somehow be refined jointly between multi-crystal images.
2018-02-27Write log files of numbers per simplex iterationThomas White
2018-02-27Use "iteration F" in logsThomas White
2018-02-27Combine pgraph and specgraph into one file for all iterationsThomas White
2018-02-27Add some extra messagesThomas White
2018-02-27Tidy upThomas White
2018-02-27partialator: Stop if reference reflection list can't be loadedThomas White
2018-02-27Pass serial number and verbosity level downThomas White
2018-02-27Don't complain loudly about scaling failures during refinementThomas White
As long as it doesn't end up somewhere bad, it can probe where it likes.
2018-02-27Switch to simpler scaling algorithmThomas White
2018-02-27Don't scale when told not toThomas White
2018-02-27Scaling fixesThomas White
2018-02-27Residual and scaling fixesThomas White
2018-02-27Set initial OSF for linear scale factorsThomas White
2018-02-27Store scale factor in linear formThomas White
2018-02-27Use linear scale when scaling against referenceThomas White
2018-02-27partialator: Add --referenceThomas White
2018-02-27Tweak reflection inclusion criteriaThomas White
2018-02-27partialator: Write spectrum graphThomas White
2018-02-27New partiality model from Ginn et al.Thomas White
2018-02-27Separate partiality calculation from predictionThomas White
2018-01-19partialator: Improve message about "Not refining unity model"Thomas White
It sounded too much like a warning. Now it's a bit more friendly.
2017-10-23Check return values from fread/fgetsThomas White
2017-03-03partialator: Better handling of very small number of crystalsThomas White
2017-02-01partialator: Exit if point group is unrecognisedThomas White
2016-11-24partialator: Fix counting of imagesThomas White
2016-11-16partialator: Fix segfault when not using --custom-splitThomas White
Crash introduced by 775bbc2d. How silly of me. Thanks to Ken Beyerlein for fixing this.
2016-11-04Add (more) warnings about unique axesThomas White
2016-10-28partialator: Show some useful numbers about csplit datasetsThomas White
2016-10-28partialator: Don't write a dataset if it contains no crystalsThomas White
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