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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
2018-09-19Make GLib dependency optionalThomas White
2018-09-16scripts/sum-peaks: Accept - for stdinThomas White
2018-09-14Update turbo-index-lsf to match turbo-index-slurm as much as possibleThomas White
2018-09-14Add workaround for missing /Headers in OpenCL include dir on Mac OSThomas White
2018-09-13Add GTK library directories to linker pathThomas White
2018-09-11hdfsee: Fix a missing return valueThomas White
2018-09-11Fix header dependencies between reflist.h and crystal.hThomas 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
2018-09-10Initialise audit info string when readingThomas 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
2018-09-07s/PRFLAG_CC/PRFLAG_DELTACCHALF/Thomas White
2018-09-06Don't forget to multiple the deltaCChalf values by 100Thomas White
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