diff options
Diffstat (limited to 'src/render_hkl.c')
| -rw-r--r-- | src/render_hkl.c | 34 |
1 files changed, 22 insertions, 12 deletions
diff --git a/src/render_hkl.c b/src/render_hkl.c index 58784e2f..823b6f1a 100644 --- a/src/render_hkl.c +++ b/src/render_hkl.c @@ -85,7 +85,7 @@ static void show_help(const char *s) static void draw_circles(signed int xh, signed int xk, signed int xl, signed int yh, signed int yk, signed int yl, signed int zh, signed int zk, signed int zl, - RefList *list, const char *sym, + RefList *list, const SymOpList *sym, cairo_t *dctx, int wght, double boost, int colscale, UnitCell *cell, double radius, double theta, double as, double bs, double cx, double cy, @@ -110,15 +110,19 @@ static void draw_circles(signed int xh, signed int xk, signed int xl, double u, v, val, res; signed int ha, ka, la; int xi, yi; - int i; + int i, n; + SymOpList *sp; get_indices(refl, &ha, &ka, &la); - for ( i=0; i<num_equivs(ha, ka, la, sym); i++ ) { + sp = special_position(sym, ha, ka, la); + n = num_equivs(sp); + + for ( i=0; i<n; i++ ) { signed int h, k, l; - get_equiv(ha, ka, la, &h, &k, &l, sym, i); + get_equiv(sp, i, ha, ka, la, &h, &k, &l); /* Is the reflection in the zone? */ if ( h*zh + k*zk + l*zl != 0 ) continue; @@ -136,7 +140,7 @@ static void draw_circles(signed int xh, signed int xk, signed int xl, break; case WGHT_COUNTS : val = get_redundancy(refl); - val /= (float)num_equivs(h, k, l, sym); + val /= (double)n; break; case WGHT_RAWCOUNTS : val = get_redundancy(refl); @@ -190,6 +194,8 @@ static void draw_circles(signed int xh, signed int xk, signed int xl, } + free_symoplist(sp); + } } @@ -245,7 +251,8 @@ static void render_overlined_indices(cairo_t *dctx, static void render_za(UnitCell *cell, RefList *list, - double boost, const char *sym, int wght, int colscale, + double boost, const SymOpList *sym, int wght, + int colscale, signed int xh, signed int xk, signed int xl, signed int yh, signed int yk, signed int yl, const char *outfile, double scale_top) @@ -558,7 +565,8 @@ int main(int argc, char *argv[]) char *pdb = NULL; int r = 0; double boost = 1.0; - char *sym = NULL; + char *sym_str = NULL; + SymOpList *sym; char *weighting = NULL; int wght; int colscale; @@ -612,7 +620,7 @@ int main(int argc, char *argv[]) break; case 'y' : - sym = strdup(optarg); + sym_str = strdup(optarg); break; case 'w' : @@ -664,9 +672,11 @@ int main(int argc, char *argv[]) return 1; } - if ( sym == NULL ) { - sym = strdup("1"); + if ( sym_str == NULL ) { + sym_str = strdup("1"); } + sym = get_pointgroup(sym_str); + free(sym_str); if ( weighting == NULL ) { weighting = strdup("I"); @@ -755,7 +765,7 @@ int main(int argc, char *argv[]) } if ( check_list_symmetry(list, sym) ) { ERROR("The input reflection list does not appear to" - " have symmetry %s\n", sym); + " have symmetry %s\n", symmetry_name(sym)); return 1; } @@ -770,7 +780,7 @@ int main(int argc, char *argv[]) } free(pdb); - free(sym); + free_symoplist(sym); reflist_free(list); if ( outfile != NULL ) free(outfile); |