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authorThomas White <taw@physics.org>2011-03-16 18:23:48 +0100
committerThomas White <taw@physics.org>2012-02-22 15:27:20 +0100
commit86e621ad289638d7bf1440092cffd4c2ac64f982 (patch)
tree0abc051952d4d7d581bfe7b2d7403972ebd7327f /src/povray.c
parenteaee0f6415b06f40ff7f477328f9f26f01c4d7ec (diff)
Remove old reflections.h
Diffstat (limited to 'src/povray.c')
-rw-r--r--src/povray.c47
1 files changed, 26 insertions, 21 deletions
diff --git a/src/povray.c b/src/povray.c
index 808d3e22..8d0ec048 100644
--- a/src/povray.c
+++ b/src/povray.c
@@ -23,13 +23,13 @@
#include "utils.h"
#include "symmetry.h"
#include "render_hkl.h"
+#include "povray.h"
#define MAX_PROC (256)
-int povray_render_animation(UnitCell *cell, double *ref, unsigned int *counts,
- ReflItemList *items, unsigned int nproc,
+int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc,
const char *sym, int wght, double boost)
{
FILE *fh;
@@ -39,6 +39,8 @@ int povray_render_animation(UnitCell *cell, double *ref, unsigned int *counts,
pid_t pids[MAX_PROC];
float max;
int i;
+ Reflection *refl;
+ RefListIterator *iter;
if ( (nproc > MAX_PROC) || (nproc < 1) ) {
ERROR("Number of processes must be a number between 1 and %i\n",
@@ -165,27 +167,29 @@ int povray_render_animation(UnitCell *cell, double *ref, unsigned int *counts,
fprintf(fh, "}\n");
max = 0.0;
- for ( i=0; i<num_items(items); i++ ) {
+ for ( refl = first_refl(list, &iter);
+ refl != NULL;
+ refl = next_refl(refl, iter) ) {
- struct refl_item *it;
float val;
+ signed int h, k, l;
- it = get_item(items, i);
+ get_indices(refl, &h, &k, &l);
switch ( wght ) {
case WGHT_I :
- val = lookup_intensity(ref, it->h, it->k, it->l);
+ val = get_intensity(refl);
break;
case WGHT_SQRTI :
- val = lookup_intensity(ref, it->h, it->k, it->l);
+ val = get_intensity(refl);
val = (val>0.0) ? sqrt(val) : 0.0;
break;
case WGHT_COUNTS :
- val = lookup_count(counts, it->h, it->k, it->l);
- val /= (float)num_equivs(it->h, it->k, it->l, sym);
+ val = get_redundancy(refl);
+ val /= (float)num_equivs(h, k, l, sym);
break;
case WGHT_RAWCOUNTS :
- val = lookup_count(counts, it->h, it->k, it->l);
+ val = get_redundancy(refl);
break;
default :
ERROR("Invalid weighting.\n");
@@ -197,30 +201,31 @@ int povray_render_animation(UnitCell *cell, double *ref, unsigned int *counts,
}
max /= boost;
- for ( i=0; i<num_items(items); i++ ) {
+ for ( refl = first_refl(list, &iter);
+ refl != NULL;
+ refl = next_refl(refl, iter) ) {
- struct refl_item *it;
- float radius;
+ signed int h, k, l;float radius;
int s;
float val, p, r, g, b, trans;
int j;
- it = get_item(items, i);
+ get_indices(refl, &h, &k, &l);
switch ( wght ) {
case WGHT_I :
- val = lookup_intensity(ref, it->h, it->k, it->l);
+ val = get_intensity(refl);
break;
case WGHT_SQRTI :
- val = lookup_intensity(ref, it->h, it->k, it->l);
+ val = get_intensity(refl);
val = (val>0.0) ? sqrt(val) : 0.0;
break;
case WGHT_COUNTS :
- val = lookup_count(counts, it->h, it->k, it->l);
- val /= (float)num_equivs(it->h, it->k, it->l, sym);
+ val = get_redundancy(refl);
+ val /= (float)num_equivs(h, k, l, sym);
break;
case WGHT_RAWCOUNTS :
- val = lookup_count(counts, it->h, it->k, it->l);
+ val = get_redundancy(refl);
break;
default :
ERROR("Invalid weighting.\n");
@@ -269,12 +274,12 @@ int povray_render_animation(UnitCell *cell, double *ref, unsigned int *counts,
trans = 1.0-(val/max);
/* For each equivalent */
- for ( j=0; j<num_equivs(it->h, it->k, it->l, sym); j++ ) {
+ for ( j=0; j<num_equivs(h, k, l, sym); j++ ) {
signed int he, ke, le;
float x, y, z;
- get_equiv(it->h, it->k, it->l, &he, &ke, &le, sym, j);
+ get_equiv(h, k, l, &he, &ke, &le, sym, j);
x = asx*he + bsx*ke + csx*le;
y = asy*he + bsy*ke + csy*le;