diff options
| author | Thomas White <taw@physics.org> | 2015-06-25 16:33:44 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2015-06-25 16:36:33 +0200 |
| commit | 33a0ef4d46dff8281743359697178085fa551049 (patch) | |
| tree | 830ef8024d1fc49d9e5c61a3ed16ef5181304be3 /libcrystfel/src | |
| parent | 3bd690ded0b78ae41f6e3cd34196b0e3287e10f3 (diff) | |
Set MOSFLM default flags to include cell parameters, and add some checks
Diffstat (limited to 'libcrystfel/src')
| -rw-r--r-- | libcrystfel/src/index.c | 4 | ||||
| -rw-r--r-- | libcrystfel/src/index.h | 3 | ||||
| -rw-r--r-- | libcrystfel/src/mosflm.c | 14 |
3 files changed, 18 insertions, 3 deletions
diff --git a/libcrystfel/src/index.c b/libcrystfel/src/index.c index 2512414d..944c3f10 100644 --- a/libcrystfel/src/index.c +++ b/libcrystfel/src/index.c @@ -121,7 +121,9 @@ IndexingPrivate **prepare_indexing(IndexingMethod *indm, UnitCell *cell, if ( in != indm[n] ) { ERROR("Note: flags were altered to take into account " - "the limitations of the indexing method.\n"); + "the information provided and/or the limitations " + "of the indexing method.\nPlease check the " + "methods listed above carefully.\n"); } for ( i=0; i<n; i++ ) { diff --git a/libcrystfel/src/index.h b/libcrystfel/src/index.h index 12c13df8..8d5964e4 100644 --- a/libcrystfel/src/index.h +++ b/libcrystfel/src/index.h @@ -46,7 +46,8 @@ #define INDEXING_DEFAULTS_MOSFLM (INDEXING_MOSFLM | INDEXING_CHECK_PEAKS \ | INDEXING_CHECK_CELL_COMBINATIONS \ - | INDEXING_USE_LATTICE_TYPE) + | INDEXING_USE_LATTICE_TYPE \ + | INDEXING_USE_CELL_PARAMETERS) /* Axis check is needed for XDS, because it likes to permute the axes */ #define INDEXING_DEFAULTS_XDS (INDEXING_XDS | INDEXING_USE_LATTICE_TYPE \ diff --git a/libcrystfel/src/mosflm.c b/libcrystfel/src/mosflm.c index c384fec2..4eac7874 100644 --- a/libcrystfel/src/mosflm.c +++ b/libcrystfel/src/mosflm.c @@ -852,11 +852,13 @@ IndexingPrivate *mosflm_prepare(IndexingMethod *indm, UnitCell *cell, /* 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; } /* Check if lattice type information is needed/provided */ @@ -869,7 +871,7 @@ IndexingPrivate *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_USE_LATTICE_TYPE| INDEXING_USE_CELL_PARAMETERS; if ( (*indm & INDEXING_USE_LATTICE_TYPE) && !((*indm & INDEXING_CHECK_CELL_COMBINATIONS) @@ -884,7 +886,17 @@ IndexingPrivate *mosflm_prepare(IndexingMethod *indm, UnitCell *cell, "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"); } mp = malloc(sizeof(struct mosflm_private)); |