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2018-11-22log_residual: Actually set n_usedThomas White
2018-11-22Typecast the data from xxdThomas White
2018-11-22Restore reflection weightingThomas White
2018-11-22Rename prediction refinement residual functionThomas White
Because there's another function with this name in merge.c
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
2018-11-15Update ChangeLogThomas White
2018-11-15indexamajig: Name and shame slow processing stagesThomas White
2018-11-14Fix error message about dimensionality of image dataThomas White
Fixes CRYS-205
2018-11-14Clean up set_dim_structure_entry() and parsing of "dimX" in geometry fileThomas White
Fixes CRYS-212
2018-11-14Remove unused variablesThomas White
2018-11-14Merge branch 'tom/logmerge'Thomas White
2018-11-13Add some new scriptsThomas 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
2018-11-09Set -Wall for files under srcThomas 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 possibly uninitialised dataf in read_cbf_data()Thomas White
2018-11-02Change a couple of important asserts to if statementsThomas White
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
2018-10-30peakfinder8: Fix some use-after-free errorsThomas White
2018-10-22fix freeing unallocated memoryYaroslav Gevorkov
2018-10-18indexamajig: Fix --spectrum-file optionThomas White
2018-10-15xgandalf: always return centered cell, if it was providedYaroslav Gevorkov
2018-10-08partialator: Add missing manual entry for --no-deltacchalfThomas 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.
2018-10-04Update ChangeLogThomas White
2018-09-28mosflm: Check for existence of unit cell before checking centeringThomas White
2018-09-27Write in stream whether crystal was selected as a "hit" or notThomas White
2018-09-27xds: Also set unique axisThomas White
2018-09-27xds: Increase INDEX_ERROR to 0.2Thomas White
As recommended on the XDSwiki for indexing individual frames
2018-09-27xds: Read final unit cell, i.e. after refinementThomas White
Previously, we were reading the very first cell to pop out of the indexing, which didn't even follow the requested lattice type or centering. The result was that XDS couldn't index any centered lattices without cell combinations.
2018-09-27xds: Fix space groups for latticesThomas White
2018-09-26parse_symmetry_operations(): Handle numbers, e.g. k-2hThomas White
2018-09-25Add warning about monoclinic I cells when using MosflmThomas White
2018-09-20Don't give P centering to Mosflm when not providing cell parametersThomas White
It's supposed to ignore it, but apparently it doesn't.
2018-09-20Allow cbf.gz buffer to grow if the file is largeThomas White
2018-09-20Handle gzipped CBF filesThomas White
2018-09-20Stop reading "simply" if file type is unknownThomas White
2018-09-20Factorise CBF data readThomas White
2018-09-20geoptimiser: add a missing checkOleksandr Yefanov
Fixes occasional silly values for one panel
2018-09-19Stop opening file if it's not recognisedThomas White
2018-09-19Handle 16bpp CBFs (as well as 32bpp)Thomas White
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