diff options
author | Thomas White <taw@physics.org> | 2017-09-15 15:46:37 +0200 |
---|---|---|
committer | Thomas White <taw@physics.org> | 2017-09-15 15:46:37 +0200 |
commit | 5ca956f67456831501cf413259790eec6d6c6c1f (patch) | |
tree | 7ae69fb902f78af2828d4bbd4609a934c0a09dc7 /libcrystfel/src/mosflm.c | |
parent | f6de9f595620b5d4a1ecf3d8d6d4cde9b3c179e0 (diff) | |
parent | ca0d7a9e1982b55ae3891d8dbe7f05a79ed3e7f1 (diff) |
Merge branch 'tom/index'
Diffstat (limited to 'libcrystfel/src/mosflm.c')
-rw-r--r-- | libcrystfel/src/mosflm.c | 63 |
1 files changed, 3 insertions, 60 deletions
diff --git a/libcrystfel/src/mosflm.c b/libcrystfel/src/mosflm.c index edf8524e..110243cb 100644 --- a/libcrystfel/src/mosflm.c +++ b/libcrystfel/src/mosflm.c @@ -128,7 +128,6 @@ struct mosflm_data { static int check_cell(struct mosflm_private *mp, struct image *image, UnitCell *cell) { - UnitCell *out; Crystal *cr; /* If we sent lattice information, make sure that we got back what we @@ -163,35 +162,13 @@ static int check_cell(struct mosflm_private *mp, struct image *image, } - if ( mp->indm & INDEXING_CHECK_CELL_COMBINATIONS ) { - - out = match_cell(cell, mp->template, 0, mp->ltl, 1); - if ( out == NULL ) return 0; - - } else if ( mp->indm & INDEXING_CHECK_CELL_AXES ) { - - out = match_cell(cell, mp->template, 0, mp->ltl, 0); - if ( out == NULL ) return 0; - - } else { - out = cell_new_from_cell(cell); - } - cr = crystal_new(); if ( cr == NULL ) { ERROR("Failed to allocate crystal.\n"); return 0; } - crystal_set_cell(cr, out); - - if ( mp->indm & INDEXING_CHECK_PEAKS ) { - if ( !peak_sanity_check(image, &cr, 1) ) { - cell_free(out); - crystal_free(cr); - return 0; - } - } + crystal_set_cell(cr, cell); image_add_crystal(image, cr); @@ -340,8 +317,6 @@ static int read_newmat(struct mosflm_data *mosflm, const char *filename, mosflm->done = 1; } - cell_free(cell); - return 0; } @@ -850,14 +825,10 @@ void *mosflm_prepare(IndexingMethod *indm, UnitCell *cell, int need_cell = 0; /* Check if cell parameters are needed/provided */ - if ( *indm & INDEXING_CHECK_CELL_COMBINATIONS ) need_cell = 1; - if ( *indm & INDEXING_CHECK_CELL_AXES ) need_cell = 1; if ( *indm & INDEXING_USE_CELL_PARAMETERS ) need_cell = 1; if ( need_cell && !cell_has_parameters(cell) ) { ERROR("Altering your MOSFLM flags because cell parameters were" " not provided.\n"); - *indm &= ~INDEXING_CHECK_CELL_COMBINATIONS; - *indm &= ~INDEXING_CHECK_CELL_AXES; *indm &= ~INDEXING_USE_CELL_PARAMETERS; } @@ -869,36 +840,8 @@ void *mosflm_prepare(IndexingMethod *indm, UnitCell *cell, } /* Flags that MOSFLM knows about */ - *indm &= INDEXING_METHOD_MASK | INDEXING_CHECK_CELL_COMBINATIONS - | INDEXING_CHECK_CELL_AXES | INDEXING_CHECK_PEAKS - | INDEXING_USE_LATTICE_TYPE| INDEXING_USE_CELL_PARAMETERS - | INDEXING_CONTROL_FLAGS; - - if ( (*indm & INDEXING_USE_LATTICE_TYPE) - && !((*indm & INDEXING_CHECK_CELL_COMBINATIONS) - || (*indm & INDEXING_CHECK_CELL_AXES)) - && (cell_has_parameters(cell) - || (cell_get_unique_axis(cell) == 'a') - || (cell_get_unique_axis(cell) == 'b') - || (cell_get_unique_axis(cell) == 'c')) ) - { - ERROR("WARNING: The unit cell from %s might have had " - "its axes permuted from the unit cell you gave.\n" - "If this is a problem, consider using " - "mosflm-axes-latt or mosflm-comb-latt instead of " - "mosflm-raw-latt.\n", indexer_str(*indm)); - /* It'll be OK if INDEXING_CHECK_CELL_PARAMETERS and - * MOSFLM 7.2.0 or later, but that's getting a bit too - * complicated to explain to the user. */ - } - - if ( (*indm & INDEXING_USE_CELL_PARAMETERS) - && !((*indm & INDEXING_CHECK_CELL_COMBINATIONS) - || (*indm & INDEXING_CHECK_CELL_AXES)) ) - { - ERROR("WARNING: Using 'mosflm-raw' but providing cell " - "parameters as prior information to mosflm.\n"); - } + *indm &= INDEXING_METHOD_MASK + | INDEXING_USE_LATTICE_TYPE | INDEXING_USE_CELL_PARAMETERS; mp = malloc(sizeof(struct mosflm_private)); if ( mp == NULL ) return NULL; |