diff options
Diffstat (limited to 'libcrystfel/src/index.c')
| -rw-r--r-- | libcrystfel/src/index.c | 45 |
1 files changed, 26 insertions, 19 deletions
diff --git a/libcrystfel/src/index.c b/libcrystfel/src/index.c index 0f613e45..b187e119 100644 --- a/libcrystfel/src/index.c +++ b/libcrystfel/src/index.c @@ -543,32 +543,39 @@ void map_all_peaks(struct image *image) static int check_cell(IndexingFlags flags, Crystal *cr, UnitCell *target, - float *tolerance) + double *tolerance) { - if ( (flags & INDEXING_CHECK_CELL_COMBINATIONS) - || (flags & INDEXING_CHECK_CELL_AXES) ) - { - UnitCell *out; - int reduce; - - if ( flags & INDEXING_CHECK_CELL_COMBINATIONS ) - { - reduce = 1; - } else { - reduce = 0; - } + UnitCell *out; + IntegerMatrix *im; + RationalMatrix *rm; - out = match_cell(crystal_get_cell(cr), - target, 0, tolerance, reduce); + /* Check at all? */ + if ( ! ((flags & INDEXING_CHECK_CELL_COMBINATIONS) + || (flags & INDEXING_CHECK_CELL_AXES)) ) return 0; - if ( out == NULL ) { - return 1; - } + if ( compare_permuted_cell_parameters(crystal_get_cell(cr), target, + tolerance, &im) ) + { + out = cell_transform_intmat(crystal_get_cell(cr), im); + cell_free(crystal_get_cell(cr)); + crystal_set_cell(cr, out); + intmat_free(im); + return 0; + } + if ( (flags & INDEXING_CHECK_CELL_COMBINATIONS ) + && compare_reindexed_cell_parameters(crystal_get_cell(cr), target, + tolerance, 0, &rm) ) + { + out = cell_transform_rational(crystal_get_cell(cr), rm); cell_free(crystal_get_cell(cr)); crystal_set_cell(cr, out); + rtnl_mtx_free(rm); + return 0; } - return 0; + + return 1; + } |