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2015-04-20Tweak rejectionThomas White
2015-04-20Add a simple rejection criterion to the prediction refinementThomas White
2015-04-20New pairing procedure for prediction refinement (and auto-R)Thomas White
2015-04-20Fix L gradients (and tidy up unnecessary variables)Thomas White
2015-04-20Should update clen, not coffsetThomas White
2015-04-20Fix gradientsThomas White
2015-04-20Increase precision of det_shift and clen_shiftThomas White
2015-04-20indexamajig: Reset indexing method if all crystals fail integrationThomas White
2015-04-20indexamajig: Add --no-refineThomas White
2015-04-20Disable paired peak output for nowThomas White
2015-04-20Output paired peaks for testingThomas White
2015-04-20Revert to stingy spot selection for prediction refinementThomas White
2015-04-20More generous inclusion of reflections for prediction refinement / auto RThomas White
2015-04-20Fix commentThomas White
2015-04-20Refine detector position in prediction refinementThomas White
2015-04-20Add GPARAM_DETX, GPARAM_DETY and GPARAM_CLENThomas White
2015-04-20FussinessThomas White
2015-04-20refine_prediction(): Improve error handlingThomas White
2015-04-20refine_{radius,prediction}: unite common code (pair_peaks), avoid ↵Thomas White
preliminary integration round
2015-04-20Factorise dr/da part of gradient calculation for PR and predictionThomas White
2015-04-20Remove debugging statementsThomas White
2015-04-20Record profile radius before and after refinementThomas White
2015-04-20Throw out crystals which could not be refinedThomas White
2015-04-20Tweak debugThomas White
Can't use STATUS here if STATUS is also used inside residual() - this leads to a nice deadlock.
2015-04-20Remove debugThomas White
2015-04-20Tweak weightings and cutoffsThomas White
2015-04-20Split x and y terms in residualThomas White
2015-04-20Make panel assignments invariant during prediction- and post-refinementThomas White
Reflections appearing and disappearing are problematic when trying to do a least-squares refinement. Therefore, assume that reflections stay on panel and keep them under consideration even if their partialities go to zero (i.e. they drift off Bragg). This should stabilise both refinements, and simplifies quite a lot of code. Collateral "damage": the old "select_intersection()" is now gone.
2015-04-20WIP on refinement gutsThomas White
2015-04-20Add gradient test program and fix gradientsThomas White
2015-04-20Add prediction refinementThomas White
2015-04-20pattern_sim: Normalise spectrum to avoid intensity decreasing with number of ↵Thomas White
samples
2015-04-20partial_sim: Initialise stuffThomas White
2015-04-20partial_sim: Complain if geometry contains HDF5 referencesThomas White
2015-04-20partial_sim: Update --help and manualThomas White
2015-04-20Fix a string overflow vulnerability, and banish extract_f_from_stuff()Thomas White
2015-04-20cell_explorer: Ensure initialisation of active_indms[]Thomas White
2015-04-01FormattingThomas White
2015-04-01geoptimiser: Unpack panel data into image->dp before attempting to save PNGThomas White
Fixed CRYS-92 (segfault on saving error maps)
2015-04-01cell_explorer: Switch font to Liberation Serif (from "Serif")Thomas White
This makes the Greek letters come up at SLAC.
2015-04-01Initialise indexed_by to INDEXING_NONEThomas White
Not entirely sure how this was missed for so long.
2015-03-20hdfsee: Fix a typoThomas White
2015-03-19hdf5_read(): Create simple geometryThomas White
This allows unpack_panels() to be called, and hence the same data structures to be available in the simple and geometry cases. Some changes were necessary to hdfsee, which previously created the simple geometery itself
2015-03-18hdfsee: Use per-panel data and recognise bad regions properlyThomas White
2015-03-13Move solve_svd() to utilsThomas White
2015-03-12Remove weightingThomas White
This reverts the previous commit. Obviously, if the sigma(I) value is negative, stuff goes wrong. Need a better weighting scheme here.
2015-03-12Restore weighting when determining scale factorsThomas White
2015-03-12Fix correction for scalingThomas White
2015-03-12Tweak rejection criteriaThomas White
2015-03-12Keep the centre of the B factor distribution at zeroThomas White