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authorThomas White <taw@physics.org>2015-09-14 16:56:53 +0200
committerThomas White <taw@physics.org>2015-09-14 17:02:05 +0200
commit6b13bcfa2b3a23ee6a502ecde41ef5e0a0a468df (patch)
tree8d3867c7d93b6405285094c9a5c0e4624c418bf7
parent0074908ce3f57c650e50044866c6047bf8452a82 (diff)
Revert "Use old MOSFLM indexing command when using -nocell"
This reverts commit d75b852f52b244796c0386c4f21cf36ca5bfcf70.
-rw-r--r--libcrystfel/src/mosflm.c29
1 files changed, 12 insertions, 17 deletions
diff --git a/libcrystfel/src/mosflm.c b/libcrystfel/src/mosflm.c
index d9033399..4eac7874 100644
--- a/libcrystfel/src/mosflm.c
+++ b/libcrystfel/src/mosflm.c
@@ -520,7 +520,9 @@ 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 )
{
@@ -578,28 +580,21 @@ 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 {
- snprintf(tmp, 255, "AUTOINDEX DPS FILE %s"
- " IMAGE 1 MAXCELL 1000 REFINE\n",
- mosflm->sptfile);
-
+ cen = 'P';
+ a = 0; /* 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, a*1e10, b*1e10, c*1e10,
+ rad2deg(alpha), rad2deg(beta), rad2deg(gamma), cen);
mosflm_sendline(tmp, mosflm);
break;