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-rw-r--r--src/cubeit.c26
1 files changed, 21 insertions, 5 deletions
diff --git a/src/cubeit.c b/src/cubeit.c
index bed617df..40bfa339 100644
--- a/src/cubeit.c
+++ b/src/cubeit.c
@@ -29,6 +29,7 @@
#include "hdf5-file.h"
#include "diffraction.h"
#include "render.h"
+#include "symmetry.h"
#define MAX_THREADS (256)
@@ -54,7 +55,10 @@ struct process_args
pthread_mutex_t angles_mutex; /* Protects "angles" */
unsigned int *angles;
struct detector *det;
-
+ signed int ht;
+ signed int kt;
+ signed int lt;
+ char *sym;
};
@@ -150,9 +154,6 @@ static void process_image(struct process_args *pargs)
double bx, by, bz;
double cx, cy, cz;
int x, y;
- const signed int ht = 3;
- const signed int kt = 4;
- const signed int lt = 5;
image.features = NULL;
image.data = NULL;
@@ -193,6 +194,7 @@ static void process_image(struct process_args *pargs)
signed int h, k, l;
double dh, dk, dl;
struct rvec q;
+ signed int ha, ka, la;
q = get_q(&image, x, y, 1, NULL, 1.0/image.lambda);
@@ -204,7 +206,10 @@ static void process_image(struct process_args *pargs)
k = (signed int)rint(kd);
l = (signed int)rint(ld);
- if ( (h!=ht) || (k!=kt) || (l!=lt) ) continue;
+ get_asymm(h, k, l, &ha, &ka, &la, pargs->sym);
+ if ( (ha!=pargs->ht) || (ka!=pargs->kt) || (la!=pargs->lt) ) {
+ continue;
+ }
dh = hd - h;
dk = kd - k;
@@ -485,6 +490,8 @@ int main(int argc, char *argv[])
const int gs = 16;
unsigned int angles[180];
int config_angles = 0;
+ signed int ht, kt, lt;
+ char *sym = NULL;
/* Long options */
const struct option longopts[] = {
@@ -561,6 +568,8 @@ int main(int argc, char *argv[])
}
free(geomfile);
+ sym = strdup("6/mmm"); /* FIXME: Should be on command line */
+
/* Initialise histogram */
for ( i=0; i<180; i++ ) angles[i] = 0;
@@ -572,6 +581,9 @@ int main(int argc, char *argv[])
return 1;
}
+ /* FIXME: Get indices on command line (or elsewhere) */
+ get_asymm(3, 4, 5, &ht, &kt, &lt, sym);
+
/* Initialise worker arguments */
for ( i=0; i<nthreads; i++ ) {
@@ -588,6 +600,10 @@ int main(int argc, char *argv[])
pthread_mutex_init(&worker_args[i]->control_mutex, NULL);
pthread_mutex_init(&worker_args[i]->vals_mutex, NULL);
pthread_mutex_init(&worker_args[i]->angles_mutex, NULL);
+ worker_args[i]->ht = ht;
+ worker_args[i]->kt = kt;
+ worker_args[i]->lt = lt;
+ worker_args[i]->sym = sym;
}