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2019-05-07Move spectrum type enum to pattern_sim.cThomas White
2019-04-16Clean up residual CBFlib stuffThomas White
2019-04-16Recognise (if not handle) all CBF formatsThomas White
2019-04-16Basic CBF reader with byte offset decompressionThomas White
2019-04-15Strip ouf CBFlib referencesThomas White
2019-04-05compare_reindexed_cell_parameters: Require lattice to be primitive unless ↵Thomas White
csl set
2019-04-05cell_tool: Add --cslThomas White
2019-04-03hdfsee: Fix crash with no geometry fileThomas White
2019-04-03Consider pixel as bad if its value is NaN or infinityThomas White
2019-04-02compare_reindexed_cell_parameters: Bail out when there are no candidate vectorsThomas White
2019-03-26Fix order of matrix operations in compare_reindexed_cell_parameters()Thomas White
2019-03-20Fix matrix conventions for symmetry operationsThomas White
2019-03-14Clean up MessagePack stuffThomas White
2019-03-13cell_transform_rational: Complain if matrix is singularThomas White
2019-03-13determine_centering: Check 1,1,1 in both directionsThomas White
The original centering must be able to provide a lattice point for 1,1,1 in the new centering. The new centering's 1,1,1 point must also map to a lattice point in the original centering. Note that it's no use checking 0,0,0, because it'll just be a load of zeroes.
2019-03-13validate_cell: Allow to tell the difference between serious problems and ↵Thomas White
warnings
2019-03-13Remove intmat_solve_rationalThomas White
Not used anywhere
2019-03-13Rename m to P, to match documentation (including ITA)Thomas White
2019-03-13Rename rtnl_mtx_solve and rtnl_mtx_mult to make their purpose clearerThomas White
2019-03-13Fix matrix notation in symmetry operationsThomas White
2019-03-12Rename intmat_intvec_mult to transform_indicesThomas White
2019-03-12Get rid of two unused functionsThomas White
2019-03-12TakeTwo: Restore correct matrix multiplication for solutionThomas White
2019-03-11TakeTwo: take change in IntegerMatrix notation into accountThomas White
2019-03-11Remove commented codeThomas White
2019-03-11Get rid of cell_transform_gsl_reciprocal()Thomas White
It's confusing to have matrices acting on both real and reciprocal vectors. Let's standardise instead on transformations always applying to real-space cells. It was only used in one place.
2019-03-11Change matrix notation to match ITA chapter 5.1Thomas White
2019-03-11Add a commentThomas White
2019-03-11Single point of truth for matrix memory layoutThomas White
2019-03-11Fix typoThomas White
2019-03-11Add remaining centering types and finalise centering determinationThomas White
2019-03-11Automatic centering determination after transformationThomas White
2019-03-11Initial centering determinationThomas White
2019-03-11More tidying up of cell comparisonThomas White
2019-03-11Find the best cell match, not just the first oneThomas White
2019-03-11Tidy up cell comparisonThomas White
2019-03-11Keep track of the "un-centering" matrix, as well as the "centering"Thomas White
This makes it easy to reverse the transformation, if required, which it is when comparing centered cells.
2019-03-11Add rtnl_mtx_identity()Thomas White
2019-03-11New way of doing cell comparisons, similar to match_cell()Thomas White
2019-03-11Fix tolerances (again)Thomas White
2019-03-11Better handling of multiple symop errorThomas White
2019-03-11Implement parse_symmetry_operationsThomas White
2019-03-11Be clear about whether functions need rational or integer transformationsThomas White
2019-03-11Add rtnl_mtx_det() and rtnl_mtx_mult()Thomas White
2019-03-11Symmetry operation parser using Flex/BisonThomas White
2019-03-11Add new rational number libraryThomas White
2019-03-11Use IntegerMatrix for all unit cell transformationsThomas White
Get rid of UnitCellTransformation, a thin wrapper which didn't do anything.
2019-03-11Simplify the output of cell_print()Thomas White
2019-03-11Change horribly confusing names of unit cell comparison functionsThomas White
cells_are_similar -> compare_cell_parameters_and_orientation compare_cells -> compare_reindexed_cell_parameters_and_orientation cell_tool.c:cells_the_same -> cellutils.c:compare_cell_parameters All comparisons now done in real space, checking that centering is the same, and without uncentering anything.
2019-03-11Remove cells_are_similar() from APIThomas White
There are two functions with this name. Avoid confusion.
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