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authorCornelius Gati <cgati@cfelsgi.desy.de>2013-02-19 10:51:07 +0100
committerCornelius Gati <cgati@cfelsgi.desy.de>2013-02-19 10:51:07 +0100
commit9feb67ff1535974f9c9970b9af1780990c9398b7 (patch)
treef1ce782ea0b618eb23ef4cc15087d451174f62e8 /libcrystfel/src
parent277197d8f482229e29b05db1fa4adc866c72e1ee (diff)
added point group dictionary, lambda, unit cell parameters to xds.c
Diffstat (limited to 'libcrystfel/src')
-rw-r--r--libcrystfel/src/xds.c100
1 files changed, 88 insertions, 12 deletions
diff --git a/libcrystfel/src/xds.c b/libcrystfel/src/xds.c
index 786e2ae0..58a42657 100644
--- a/libcrystfel/src/xds.c
+++ b/libcrystfel/src/xds.c
@@ -377,10 +377,12 @@ static void write_spot(struct image *image, const char *filename)
}
-static char *write_inp(struct image *image)
+static char *write_inp(struct image *image, struct xds_private *xp)
{
FILE *fh;
char *filename;
+ LatticeType latt;
+ double a, b, c, al, be, ga;
filename = malloc(1024);
if ( filename == NULL ) return NULL;
@@ -399,16 +401,16 @@ static char *write_inp(struct image *image)
fprintf(fh, "ORGY= 1500\n");
fprintf(fh, "DETECTOR_DISTANCE= 99.00\n"); //IMPORTANT
fprintf(fh, "OSCILLATION_RANGE= 0.300\n");
- fprintf(fh, "X-RAY_WAVELENGTH= 1.32\n"); // IMPORTANT
- fprintf(fh, "NAME_TEMPLATE_OF_DATA_FRAMES=/home/dikay/insu/data_exp1/ins_ssad_1_???.img \n");
+ fprintf(fh, "X-RAY_WAVELENGTH= %.6f\n", image->lambda*1e10);
+ 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= 94\n"); //CatB 94
- fprintf(fh, "UNIT_CELL_CONSTANTS= 126.2 126.2 54.2 90 90 90\n"); //CatB 125.4 125.4 54.56 90 90 90
- //fprintf(fh, "SPACE_GROUP_NUMBER=194\n"); //PS1 194
- //fprintf(fh, "UNIT_CELL_CONSTANTS=281 281 165.2 90 90 120\n"); //PS1 281 281 165.2 90 90 120
- //fprintf(fh, "SPACE_GROUP_NUMBER= 0\n"); //LYS 96
- //fprintf(fh, "UNIT_CELL_CONSTANTS= 0 0 0 0 0 0\n"); //LYS 77.32 77.32 38.16 90 90 90
+ fprintf(fh, "SPACE_GROUP_NUMBER= %i\n", latt);
+ cell_get_parameters(xp->cell, &a, &b, &c, &al, &be, &ga);
+ fprintf(fh, "UNIT_CELL_CONSTANTS= %.6f %.6f %.6f %.6f %.6f %.6f P\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");
fprintf(fh, "NX= 3000\n");
fprintf(fh, "NY= 3000\n");
fprintf(fh, "QX= 0.07\n");
@@ -432,6 +434,81 @@ static char *write_inp(struct image *image)
return filename;
}
+/* Turn what we know about the unit cell into something which we can give to
+ * XDS to make it give us only indexing results compatible with the cell. */
+static const char *spacegroup_for_lattice(UnitCell *cell)
+{
+ LatticeType latt;
+ char centering;
+ char *g = NULL;
+ char *result;
+
+ latt = cell_get_lattice_type(cell);
+ centering = cell_get_centering(cell);
+
+ switch ( latt )
+ {
+ case L_TRICLINIC :
+ g = "1";
+ break;
+
+ case L_MONOCLINIC :
+ if ( centering != 'P' ) {
+ g = "3";
+ } else {
+ g = "5";
+ }
+ break;
+
+ case L_ORTHORHOMBIC :
+ if ( centering != 'P' ) {
+ g = "16";}
+ else if ( centering != 'C' ) {
+ g = "20";}
+ else if ( centering != 'F' ) {
+ g = "22";
+ } else {
+ g = "23";
+ }
+ break;
+
+ case L_TETRAGONAL :
+ if ( centering != 'P' ) {
+ g = "75";
+ } else {
+ g = "79";
+ break;
+
+ case L_RHOMBOHEDRAL :
+ if ( centering != 'P' ) {
+ g = "143";
+ } else {
+ g = "146";
+ break;
+
+ case L_HEXAGONAL :
+ g = "168";
+ break;
+
+ case L_CUBIC :
+ if ( centering != 'P' ) {
+ g = "195"; }
+ else if ( centering != 'F' ) {
+ g = "196";
+ } else {
+ g = "197";
+ }
+ break;
+ }
+ assert(g != NULL);
+
+ result = malloc(32);
+ if ( result == NULL ) return NULL;
+
+ //snprintf(result, 31, "%c%s", centering, g);
+
+ return result;
+}
int run_xds(struct image *image, IndexingPrivate *priv)
{
@@ -451,9 +528,8 @@ int run_xds(struct image *image, IndexingPrivate *priv)
xds->target_cell = xp->cell;
- write_inp(image);
- inp_filename = write_inp(image);
-
+ write_inp(image, xp);
+
if ( inp_filename == NULL ) {
ERROR("Failed to write XDS.INP file for XDS.\n");
return 0;