diff options
Diffstat (limited to 'src/povray.c')
| -rw-r--r-- | src/povray.c | 20 |
1 files changed, 15 insertions, 5 deletions
diff --git a/src/povray.c b/src/povray.c index 660f1c59..9fb267f4 100644 --- a/src/povray.c +++ b/src/povray.c @@ -30,7 +30,7 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc, - const char *sym, int wght, double boost, + const SymOpList *sym, int wght, double boost, double scale_top) { FILE *fh; @@ -174,8 +174,10 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc, float val; signed int h, k, l; + SymOpList *sp; get_indices(refl, &h, &k, &l); + sp = special_position(sym, h, k, l); switch ( wght ) { case WGHT_I : @@ -187,7 +189,7 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc, break; case WGHT_COUNTS : val = get_redundancy(refl); - val /= (float)num_equivs(h, k, l, sym); + val /= (double)num_equivs(sp); break; case WGHT_RAWCOUNTS : val = get_redundancy(refl); @@ -199,6 +201,8 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc, if ( val > max ) max = val; + free_symoplist(sp); + } max /= boost; @@ -216,8 +220,12 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc, int s; float val, p, r, g, b, trans; int j; + SymOpList *sp; + int neq; get_indices(refl, &h, &k, &l); + sp = special_position(sym, h, k, l); + neq = num_equivs(sp); switch ( wght ) { case WGHT_I : @@ -229,7 +237,7 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc, break; case WGHT_COUNTS : val = get_redundancy(refl); - val /= (float)num_equivs(h, k, l, sym); + val /= (double)neq; break; case WGHT_RAWCOUNTS : val = get_redundancy(refl); @@ -281,12 +289,12 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc, trans = 1.0-(val/max); /* For each equivalent */ - for ( j=0; j<num_equivs(h, k, l, sym); j++ ) { + for ( j=0; j<neq; j++ ) { signed int he, ke, le; float x, y, z; - get_equiv(h, k, l, &he, &ke, &le, sym, j); + get_equiv(sp, j, h, k, l, &he, &ke, &le); x = asx*he + bsx*ke + csx*le; y = asy*he + bsy*ke + csy*le; @@ -303,6 +311,8 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc, } + free_symoplist(sp); + } fprintf(fh, "\n"); |