diff options
| author | Thomas White <taw@physics.org> | 2011-07-20 17:53:27 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-02-22 15:27:33 +0100 |
| commit | b143429764665a75dd3baf8c5115bf8553d18d71 (patch) | |
| tree | aee21b359e82c9c107e5f82de43c2d703c45538b /src/povray.c | |
| parent | 012073a3be1bb523588b83d8be0589a5d00676aa (diff) | |
Symmetry stuff
Diffstat (limited to 'src/povray.c')
| -rw-r--r-- | src/povray.c | 22 |
1 files changed, 10 insertions, 12 deletions
diff --git a/src/povray.c b/src/povray.c index 9fb267f4..d20c18e5 100644 --- a/src/povray.c +++ b/src/povray.c @@ -42,6 +42,7 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc, int i; Reflection *refl; RefListIterator *iter; + SymOpMask *m; if ( (nproc > MAX_PROC) || (nproc < 1) ) { ERROR("Number of processes must be a number between 1 and %i\n", @@ -167,6 +168,8 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc, fprintf(fh, "}\n"); + m = new_symopmask(sym); + max = 0.0; for ( refl = first_refl(list, &iter); refl != NULL; @@ -174,10 +177,9 @@ 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); + special_position(sym, m, h, k, l); switch ( wght ) { case WGHT_I : @@ -189,7 +191,7 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc, break; case WGHT_COUNTS : val = get_redundancy(refl); - val /= (double)num_equivs(sp); + val /= (double)num_equivs(sym, m); break; case WGHT_RAWCOUNTS : val = get_redundancy(refl); @@ -201,8 +203,6 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc, if ( val > max ) max = val; - free_symoplist(sp); - } max /= boost; @@ -211,7 +211,6 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc, max = scale_top; } - for ( refl = first_refl(list, &iter); refl != NULL; refl = next_refl(refl, iter) ) { @@ -220,12 +219,11 @@ 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); + special_position(sym, m, h, k, l); + neq = num_equivs(sym, m); switch ( wght ) { case WGHT_I : @@ -294,7 +292,7 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc, signed int he, ke, le; float x, y, z; - get_equiv(sp, j, h, k, l, &he, &ke, &le); + get_equiv(sym, m, j, h, k, l, &he, &ke, &le); x = asx*he + bsx*ke + csx*le; y = asy*he + bsy*ke + csy*le; @@ -311,10 +309,10 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc, } - free_symoplist(sp); - } + free_symopmask(m); + fprintf(fh, "\n"); fclose(fh); |