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2018-05-07Simplify scalingThomas White
2018-05-07Move residual() and log_residual() to merge.cThomas 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
2018-05-04Expand warning about --push-res without rescutThomas White
2018-05-04Put list of indexing methods into stream headerThomas White
Needed for when the methods are auto-determined.
2018-05-04geoptimiser: Add options for AGIPDOleksandr Yefanov
2018-05-04Formatting fussinessThomas White
2018-05-04geoptimiser: Add --no-rotation and --stretch-mapOleksandr Yefanov
2018-05-04geoptimiser: Add --max-num-peaks-per-pixelOleksandr Yefanov
2018-05-02Revert 1/corr weighting during mergeThomas White
This restores the scaling behaviour (and performance) of version 0.6.3
2018-05-02Remove scale_all_to_referenceThomas White
2018-05-02Comment out message about disabled functionThomas White
2018-04-30geoptimiser: Fix rotationOleksandr Yefanov
2018-04-30geoptimiser: Add MaxPeaksPerPixelOleksandr Yefanov
2018-04-27get_pattern(): Check event ID could be parsed correctlyThomas White
2018-04-27FussinessThomas White
2018-04-25ambigator: Add own audit information to streamThomas White
2018-04-24process_hkl: Add stream audit information to reflection listThomas White
2018-04-24partialator: Add stream audit information to reflection listThomas White
2018-04-20Restore peak alignment check and unset multi-lattice indexing as defaultThomas White
Unfortunately, they seem to be severely reducing data quality. Partially reverts 60c48f3876b0d3c30bf729ce691dbd3f56665c4c
2018-04-20Set default bandwidth very smallThomas White
This seems to have been reducing data quality by overpredicting.
2018-03-02Use old scaling codeThomas White
2018-03-02Remove unnecessary pmodelsThomas White
2018-03-02Restore old scaling codeThomas 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
2018-02-27Add current value to grid plotsThomas White
2018-02-27Trap very large profile radius valuesThomas 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
2018-02-27Increase resolution of grid scanThomas White
Needed to see the minimum in profile radius
2018-02-27Add indices to spectrum graphThomas White
2018-02-27Take modulus of profile radiusThomas White
A bit nasty, but avoids lots of NANs
2018-02-27Add units to grid scan axesThomas White
2018-02-27Don't write logs if --no-prThomas White
It just takes too long.
2018-02-27Reduce granularity of grid scansThomas White
The time taken was excessive.
2018-02-27Save multiple grid mapsThomas White
2018-02-27Trap lambda<0Thomas White
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.
2018-02-27Tidy up and fixThomas White
2018-02-27Write spectrum graph at end againThomas White
2018-02-27write_gridscan(): Use own minimiserThomas White
2018-02-27write_gridscan(): Handle cycle=-1Thomas White
2018-02-27Split out setup of minimiserThomas White
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