diff options
Diffstat (limited to 'src/povray.c')
| -rw-r--r-- | src/povray.c | 47 |
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; |