diff options
Diffstat (limited to 'libcrystfel/src')
| -rw-r--r-- | libcrystfel/src/xds.c | 31 |
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"); |