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2018-11-22Don't weight reflections by partiality in residualThomas White
Because we want under-prediction to be penalised just as much as over-prediction
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.
2018-11-22log_residual: Actually set n_usedThomas White
2018-11-22Restore reflection weightingThomas White
2018-11-22Typecast the data from xxdThomas White
2018-11-22Don't do deltaCChalf with reference data setThomas White
2018-11-16partialator: Handle partial reflections properly in deltaCChalfThomas White
2018-11-16Require deltaCChalf to actually be negative before rejectingThomas White
2018-11-15indexamajig: Name and shame slow processing stagesThomas White
2018-11-14Remove unused variablesThomas White
2018-11-14Merge branch 'tom/logmerge'Thomas White
2018-11-09Fix prototype for calculate_refl_mean_varThomas White
2018-11-09geoptimiser: Fix ifdefsThomas White
2018-11-09Time account fussinessThomas White
2018-11-09Remove ununused variableThomas White
2018-11-06Exclude flagged crystals from deltaCChalf calculationThomas White
2018-11-06Separate variable for excluded reflectionThomas White
It was actually fine, becuase "refl" isn't used again until it's re-set at the start of the next loop iteration. However, it was confusing.
2018-11-02Remove some residual debugging stuffThomas White
2018-11-02partialator: Speed up deltaCChalf calculationThomas White
I'd been lazy with the first implementation, and it's turned out to be too slow. Instead of calculating the entire CChalf each time removing a different crystal, this makes it store some intermediate values so that a crystal can easily be subtracted afterwards.
2018-11-02Fix some warnings from static analyserThomas White
2018-10-30compare_hkl: Check for Bijvoet partners only once all other rejection tests ↵Thomas White
have passed
2018-10-18indexamajig: Fix --spectrum-file optionThomas White
2018-10-08geoptimiser: Fix incorrect calculation of displacement errorOleksandr Yefanov
Fixed issue with incorrect calculation of the "displacement error" for some panels. Also fixed wrong "displacement error" in case of very small amount of patterns.
2018-09-27Write in stream whether crystal was selected as a "hit" or notThomas White
2018-09-20geoptimiser: add a missing checkOleksandr Yefanov
Fixes occasional silly values for one panel
2018-09-11hdfsee: Fix a missing return valueThomas White
2018-09-10Merge branch 'tom/deltacchalf'Thomas White
2018-09-10Add % for overall CChalfThomas White
2018-09-10Make sure reflection contribution list gets freedThomas White
2018-09-10Fussiness / formattingThomas White
2018-09-10indexamajig: read pink beam spectrum from fileAlexandra Tolstikova
2018-09-10Change image.spectrum to image.spectrum0 to use a different structure for ↵Alexandra Tolstikova
spectrum.
2018-09-10pattern_sim: read spectrum from fileAlexandra Tolstikova
2018-09-10Apply scaling corrections when calculating deltaCChalf, and add progress barThomas White
2018-09-07Add the actual deltaCChalf rejectionThomas White
Initially set at mean deltaCChalf minus 2 sigma
2018-09-07partialator: Add option to disable deltaCChalfThomas White
2018-09-07s/PRFLAG_CC/PRFLAG_DELTACCHALF/Thomas White
2018-09-06Don't forget to multiple the deltaCChalf values by 100Thomas White
2018-09-06Working and validated deltaCChalf calculationThomas White
2018-09-05Fix calculation and remove debugging stuffThomas White
2018-09-04Debugging stuffThomas White
2018-09-02DeltaCChalf all on one lineThomas White
2018-09-02New variance formulaThomas White
2018-09-02FussinessThomas White
2018-08-31Fixup variablesThomas White
2018-08-31CC fixesThomas White
2018-08-31Handle each unique reflection only onceThomas White
2018-08-31Show number of reflections used for CC calculationThomas White
2018-08-30Actually bother to calculate overall CC½Thomas White
2018-08-30Add Bessel correctionThomas White
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