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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.
2018-11-22Don'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
2018-11-09Fix prototype for calculate_refl_mean_varThomas 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.
2018-09-10Add % for overall CChalfThomas White
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
2018-09-06Don'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
2018-08-31Fixup 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
2018-08-30Calculate DeltaCChalf using only the reflections in the crystal under ↵Thomas White
consideration
2018-08-30Calculate deltaCChalf using previously stored informationThomas White
2018-08-30Calculate the DeltaCChalfThomas White
2018-08-30Working overall CChalfThomas White
2018-08-30Initial delta CC half stuffThomas White
2018-02-27Scaling fixesThomas White
2018-02-27Store scale factor in linear formThomas White
2017-07-21Tidy up some warningsThomas White
2015-11-18Move B factor limit to general rejection functionThomas White
2015-11-13Fussiness/add a FIXMEThomas White
2015-09-24Reject big B factors before trying PRThomas White
2015-08-31partialator: Add --max-rel-BThomas White
2015-08-01partialator: Rationalise rejection diagnosticsThomas White
2015-07-21partialator: Tidy up handling of bad crystalsThomas White
2015-07-15Decrease maximum |B| to 100 A^2Thomas White
This partially reverts 0bcfe3cdf917ae53764c423c7af865352af47920.
2015-07-07partialator: Increase maximum B factor to 1000 A^2, and normalise B factorsThomas White
2015-06-16partialator: Fix rejection bugsThomas White
2015-06-16partialator: Improve rejectionThomas White
2015-03-12Improve rejectionThomas White
2015-03-12partialator: Add B-factor scaling and rejectionThomas White
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