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2019-09-02Don't need separate wavelength for polarisation correctionThomas White
Can use kpred
2019-09-02process_hkl,partialator: Allow arbitrary direction and degree of polarisationThomas White
2019-08-29compare_reindexed_cell_parameters: Increase number of possibilities in final ↵Thomas White
permutation check More than 5 possible when there are axes with similar lengths.
2019-08-29Fix commentThomas White
2019-08-29Use compare_cell_parameters for after-refinement cell checkThomas White
No need to do all the cell reduction stuff again.
2019-08-29indexamajig: Remove --no-cell-combinationsThomas White
Also remove all the related API stuff. We now have a much better way of checking indexing results.
2019-08-29mosflm: Rename check_cell to check_mosflm_cellThomas White
Avoids duplicated function name
2019-08-28Merge branch 'tom/newcellcheck'Thomas White
2019-08-28compare_reindexed_cell_parameters: (Sort of) intelligent choice of solutionThomas White
2019-08-28Rationalise matrix mutliplicationThomas White
compare_reindexed_cell_parameters still needs to be updated
2019-08-28Avoid converting IntegerMatrix to RationalMatrixThomas White
2019-08-26Fix resolution estimationThomas White
Didn't work when the number of peaks was very low.
2019-08-26Formatting/fussinessThomas White
2019-08-26loop prediction for gaussian sum spectrumWolfgang Brehm
2019-08-26add stable inline mean variance functionWolfgang Brehm
2019-08-23Fix Niggli reduction logicThomas White
2019-08-22Remove match_cell and match_cell_abThomas White
2019-08-22Fix matrix multiplicationThomas White
2019-08-22Final implementation of Niggli-based cell comparisonThomas White
2019-08-22Tidy up comparison function definitionsThomas White
Especially, remove the last ltl/atl tolerance values.
2019-08-22Clean up / debugThomas White
2019-08-22Determine cell reduction tolerance automaticallyThomas White
2019-08-22Working Niggli reductionThomas White
2019-08-22Add cell_get_G6() and corresponding structureThomas White
2019-08-22Framework for new unit cell comparison functionThomas White
2019-08-22G6 cell reductionThomas White
Doesn't work yet
2019-08-16g6_distance: Take UnitCellThomas White
2019-08-16compare_permuted_cell_parameters{_and_orientation}: Accept wrong-handed cellThomas White
2019-08-16Add intmat_zeroThomas White
2019-08-16Clarify cell vs reference in comparison functions. Also reindexed vs permutedThomas White
2019-08-16Add rtnl_mtx_is_identity() and rtnl_mtx_is_perm()Thomas White
2019-08-16Use new cell comparison functions for indexingThomas White
2019-08-16rtnl_mtx_print and intmat_print: Handle NULL matrixThomas White
2019-08-16Add compare_permuted_cell_parametersThomas White
2019-08-16compare_cell_parameters and compare_reindexed_cell_parameters: Accept 6 ↵Thomas White
tolerances
2019-08-16indexamajig: Accept six values for unit cell toleranceThomas White
2019-08-16cell_print{_full}: Handle NULL cellThomas White
2019-08-16cell_volume: Give answer in m^3, not m^3Thomas White
2019-08-16Fix typo in commentThomas White
2019-08-16rtnl_list: Accept gdc(num,den) = -1 as wellThomas White
2019-08-02Fix a small memory leakThomas White
2019-07-31copy_geom: Tidy up logic some moreThomas White
2019-07-31copy_geom: Fix order of operationsThomas White
2019-07-30Stream: don't skip over first chunk if there's no geometry fileThomas White
2019-07-30Spectrum: Define Gaussian using area, not heightThomas White
2019-07-29Re-implement copy_geom()Thomas White
The old version assumed that the rigid groups appeared in the new list in the same order as the old one. Note the use of subscript "i" for both arrays here: if ( rigid_group_is_in_collection( in->rigid_group_collections[rgci], in->rigid_groups[i]) ) [....] add_to_rigid_group_coll(rgcoll, out->rigid_groups[i]); However, the new list of rigid groups, out->rigid_groups, was constructed not by copying the old list (in->rigid_groups), but rather by iterating over the panels and adding the groups as they were encountered. Therefore, the assumption of same ordering was invalid, and the new rigid group collection incorrect.
2019-07-29panel_number(): Make args constThomas White
2019-07-29Formatting/commentsThomas White
2019-07-29Remove old rg_delta stuffThomas White
2019-07-24compare_cell_parameters_and_orientation(): Fix documentation and variable namesThomas White
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