diff options
| author | Thomas White <taw@bitwiz.org.uk> | 2015-07-19 21:08:13 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2015-07-20 14:10:56 +0200 |
| commit | d75b852f52b244796c0386c4f21cf36ca5bfcf70 (patch) | |
| tree | 280cf37a852f9207d5be01e6a802e81284699261 | |
| parent | 6b61ca4c2f8fdb588b7e52d271f394728174ed92 (diff) | |
Use old MOSFLM indexing command when using -nocell
| -rw-r--r-- | libcrystfel/src/mosflm.c | 29 |
1 files changed, 17 insertions, 12 deletions
diff --git a/libcrystfel/src/mosflm.c b/libcrystfel/src/mosflm.c index 4eac7874..d9033399 100644 --- a/libcrystfel/src/mosflm.c +++ b/libcrystfel/src/mosflm.c @@ -520,9 +520,7 @@ static char *spacegroup_for_lattice(UnitCell *cell) static void mosflm_send_next(struct image *image, struct mosflm_data *mosflm) { char tmp[256]; - char cen; double wavelength; - double a = 0, b = 0, c = 0, alpha = 0, beta = 0, gamma = 0; switch ( mosflm->step ) { @@ -580,21 +578,28 @@ static void mosflm_send_next(struct image *image, struct mosflm_data *mosflm) case 8 : if ( mosflm->mp->indm & INDEXING_USE_CELL_PARAMETERS ) { + + char cen; + double a, b, c, alpha, beta, gamma; + cell_get_parameters(mosflm->mp->template, &a, &b, &c, &alpha, &beta, &gamma); cen = cell_get_centering(mosflm->mp->template); + + snprintf(tmp, 255, "AUTOINDEX DPS FILE %s IMAGE 1 " + "MAXCELL 1000 REFINE " + "CELL %.1f %.1f %.1f %.1f %.1f %.1f " + "CENTERING %c\n", + mosflm->sptfile, a*1e10, b*1e10, c*1e10, + rad2deg(alpha), rad2deg(beta), rad2deg(gamma), + cen); + } else { - cen = 'P'; - a = 0; /* Disables prior-cell algorithm in MOSFLM */ + snprintf(tmp, 255, "AUTOINDEX DPS FILE %s" + " IMAGE 1 MAXCELL 1000 REFINE\n", + mosflm->sptfile); + } - /* 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, a*1e10, b*1e10, c*1e10, - rad2deg(alpha), rad2deg(beta), rad2deg(gamma), cen); mosflm_sendline(tmp, mosflm); break; |