diff options
| author | Takanori Nakane <nakane.t@gmail.com> | 2014-08-29 14:02:01 +0100 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2015-06-19 16:44:46 +0200 |
| commit | 5cb8ef0ac40c7968e2c61a79465eb9f6d9c43786 (patch) | |
| tree | eeb511d5d78ee08cdd0bf50efa34855b4fee8613 /libcrystfel | |
| parent | 6e4bb97d38f2d772bc92d93947725bc859840c9a (diff) | |
Send prior cell information to MOSFLM.
Prior-cell algorithm will be available in the next public relase of MOSFLM.
(Old version of MOSFLM simply ignores prior-cell keywords so that this
change doesn't do any harm)
Diffstat (limited to 'libcrystfel')
| -rw-r--r-- | libcrystfel/src/mosflm.c | 31 |
1 files changed, 20 insertions, 11 deletions
diff --git a/libcrystfel/src/mosflm.c b/libcrystfel/src/mosflm.c index a6cc5974..2755e574 100644 --- a/libcrystfel/src/mosflm.c +++ b/libcrystfel/src/mosflm.c @@ -10,6 +10,7 @@ * Authors: * 2010 Richard Kirian <rkirian@asu.edu> * 2010-2014 Thomas White <taw@physics.org> + * 2014 Takanori Nakane <nakane.t@gmail.com> * * This file is part of CrystFEL. * @@ -518,8 +519,9 @@ static char *spacegroup_for_lattice(UnitCell *cell) static void mosflm_send_next(struct image *image, struct mosflm_data *mosflm) { - char tmp[256]; + char tmp[256], *symm; double wavelength; + double a = 0, b = 0, c = 0, alpha = 0, beta = 0, gamma = 0; switch ( mosflm->step ) { @@ -533,7 +535,6 @@ static void mosflm_send_next(struct image *image, struct mosflm_data *mosflm) if ( (mosflm->mp->indm & INDEXING_USE_LATTICE_TYPE) && (mosflm->mp->template != NULL) ) { - char *symm; if ( cell_get_lattice_type(mosflm->mp->template) == L_RHOMBOHEDRAL ) { @@ -576,14 +577,22 @@ static void mosflm_send_next(struct image *image, struct mosflm_data *mosflm) break; case 8 : - snprintf(tmp, 255, "AUTOINDEX DPS FILE %s" - " IMAGE 1 MAXCELL 1000 REFINE\n", - mosflm->sptfile); - - /* "This option is only available if you e-mail Andrew Leslie - * and ask for it." - MOSFLM - * snprintf(tmp, 255, "AUTOINDEX NODISPLAY IMAGE 1 FILE %s\n", - * mosflm->sptfile); */ + symm = NULL; + if (mosflm->mp->indm & INDEXING_USE_CELL_PARAMETERS) { + cell_get_parameters(mosflm->mp->template, &a, &b, &c, &alpha, &beta, &gamma); + symm = spacegroup_for_lattice(mosflm->mp->template); + } else { + symm = strdup("P"); + a = 0; // This disables prior-cell algorithm in MOSFLM + } + // Old MOSFLM simply ignores CELL and CENTERING subkeywords. + // So this doesn't do any harm. TODO: but still better to show WARNING if MOSFLM is old. + snprintf(tmp, 255, "AUTOINDEX DPS FILE %s IMAGE 1 MAXCELL 1000 REFINE " + "CELL %.1f %.1f %.1f %.1f %.1f %.1f CENTERING %c\n", + mosflm->sptfile, 1E10 * a, 1E10 * b, 1E10 * c, + alpha / M_PI * 180, beta / M_PI *180, gamma / M_PI * 180, symm[0]); + free(symm); + mosflm_sendline(tmp, mosflm); break; @@ -857,7 +866,7 @@ 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_LATTICE_TYPE| INDEXING_USE_CELL_PARAMETERS;; if ( (*indm & INDEXING_USE_LATTICE_TYPE) && !((*indm & INDEXING_CHECK_CELL_COMBINATIONS) |