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AgeCommit message (Collapse)Author
2019-07-17partialator: Allow refinement of any partiality modelThomas White
2019-07-17partialator: Use Spectrum APIThomas White
2019-07-17partialator: WIP on new minimiserThomas White
2019-07-17partialator: Only strong reflections in specgraph, and remove resolution ↵Thomas White
limit for pgraph Rationale for pgraph: the viewer already has a resolution selector.
2019-07-17Allow correct_reflection() to correct anything, not just intensitiesThomas White
2019-06-21partialator: Add --force-lambdaThomas White
2019-06-21partialator: Progress bar for logs/grid scansThomas White
2019-06-19partialator: With --no-free, still show non-free residuals for crystals with ↵Thomas White
too few free reflections
2019-06-05partialator: Parallelise deltaCChalf calculationThomas White
2019-03-01partialator: Avoid double-free of stuff_from_stream and filenameThomas White
2019-01-29Fix some compiler warnings about string handlingThomas White
2019-01-28partialator: Fix incorrect free(audit_info)Thomas White
2019-01-28partialator: Fix multiple memory leaksThomas White
2019-01-28partialator: Fix a small typoThomas White
2018-11-30Factorise correction of intensity for G, B, p and LThomas White
There were no fewer than 8 different places in the code where these factors needed to be applied. They all need to agree on conventions such as whether the intensities in the pattern should be multiplied or divided by G to "correct" them. They were not. This commit reduces the number of places to three: one function (actually two functions, so that the value before partiality can also be calculated consistently), plus log_residual and scale_one_crystal, where slightly different logarithmic versions are used instead.
2018-11-22Count crystals with no reflections in various FoMsThomas White
This is the most common cause of NaN residuals, so it seems better to report that there weren't enough reflections than to report a NaN.
2018-11-14Merge branch 'tom/logmerge'Thomas White
2018-09-10Make sure reflection contribution list gets freedThomas White
2018-09-07partialator: Add option to disable deltaCChalfThomas White
2018-07-27partialator: Complain about NaN residualsThomas White
2018-07-27partialator: Report number of crystals used in residualsThomas White
2018-07-27partialator: More improvements to pr-log logicThomas White
2018-07-27partialator: Also generate logs when not doing post-refinementThomas White
2018-07-26partialator: Add --min-resThomas White
2018-06-28Merge ln of intensity rather than intensities themselvesKen Beyerlein
2018-05-17Merge branch 'tom/cmake'Thomas White
2018-05-11partialator: Don't refuse to start if pr-logs folder existsThomas White
It's a nice idea, but I'm not sure it helps.
2018-05-11Disable initial scaling if requestedThomas White
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
2018-03-13Nicer way of getting Git revisionThomas White
This will need a separate way to create the official releases (which shouldn't have Git revisions attached)
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.
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