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authorThomas White <taw@physics.org>2013-02-21 13:17:16 +0100
committerThomas White <taw@physics.org>2013-02-21 13:17:16 +0100
commita5b8b38c185bd69638575976fb76ec9b1bee86f6 (patch)
treeba54573d7af0653d349dd3bddbf73f79cc70ecdc /libcrystfel/src/xds.c
parent8441fd6c3efdb4c1cd454e792fad4b939cf988de (diff)
Provide lattice/cell to XDS only if requested
Diffstat (limited to 'libcrystfel/src/xds.c')
-rw-r--r--libcrystfel/src/xds.c31
1 files changed, 23 insertions, 8 deletions
diff --git a/libcrystfel/src/xds.c b/libcrystfel/src/xds.c
index d6a2546a..ad512ab1 100644
--- a/libcrystfel/src/xds.c
+++ b/libcrystfel/src/xds.c
@@ -459,7 +459,6 @@ static const char *spacegroup_for_lattice(UnitCell *cell)
static int write_inp(struct image *image, struct xds_private *xp)
{
FILE *fh;
- double a, b, c, al, be, ga;
fh = fopen("XDS.INP", "w");
if ( !fh ) {
@@ -476,13 +475,29 @@ static int write_inp(struct image *image, struct xds_private *xp)
fprintf(fh, "NAME_TEMPLATE_OF_DATA_FRAMES=/home/ins_ssad_1_???.img \n");
fprintf(fh, "DATA_RANGE=1 1\n");
fprintf(fh, "SPOT_RANGE=1 1\n");
- fprintf(fh, "SPACE_GROUP_NUMBER= %s\n",
- spacegroup_for_lattice(xp->cell));
- cell_get_parameters(xp->cell, &a, &b, &c, &al, &be, &ga);
- fprintf(fh, "UNIT_CELL_CONSTANTS= %.2f %.2f %.2f %.2f %.2f %.2f\n",
- a*1e10, b*1e10, c*1e10,rad2deg(al), rad2deg(be), rad2deg(ga));
- //fprintf(fh, "SPACE_GROUP_NUMBER= 0\n");
- //fprintf(fh, "UNIT_CELL_CONSTANTS= 0 0 0 0 0 0\n");
+
+ if ( xp->indm & INDEXING_USE_LATTICE_TYPE ) {
+ fprintf(fh, "SPACE_GROUP_NUMBER= %s\n",
+ spacegroup_for_lattice(xp->cell));
+ } else {
+ fprintf(fh, "SPACE_GROUP_NUMBER= 0\n");
+ }
+
+ if ( xp->indm & INDEXING_USE_CELL_PARAMETERS ) {
+
+ double a, b, c, al, be, ga;
+
+ cell_get_parameters(xp->cell, &a, &b, &c, &al, &be, &ga);
+
+ fprintf(fh, "UNIT_CELL_CONSTANTS= "
+ "%.2f %.2f %.2f %.2f %.2f %.2f\n",
+ a*1e10, b*1e10, c*1e10,
+ rad2deg(al), rad2deg(be), rad2deg(ga));
+
+ } else {
+ fprintf(fh, "UNIT_CELL_CONSTANTS= 0 0 0 0 0 0\n");
+ }
+
fprintf(fh, "NX= 3000\n");
fprintf(fh, "NY= 3000\n");
fprintf(fh, "QX= 0.07\n");