diff options
Diffstat (limited to 'src/ambigator.c')
| -rw-r--r-- | src/ambigator.c | 21 |
1 files changed, 14 insertions, 7 deletions
diff --git a/src/ambigator.c b/src/ambigator.c index 0a5415cf..f864bb1e 100644 --- a/src/ambigator.c +++ b/src/ambigator.c @@ -152,9 +152,11 @@ static struct flist *asymm_and_merge(RefList *in, const SymOpList *sym, get_indices(refl, &h, &k, &l); f->s[f->n] = SERIAL(h, k, l); - get_equiv(amb, NULL, 1, h, k, l, &hr, &kr, &lr); - get_asymm(sym, hr, kr, lr, &hra, &kra, &lra); - f->s_reidx[f->n] = SERIAL(hra, kra, lra); + if ( amb != NULL ) { + get_equiv(amb, NULL, 1, h, k, l, &hr, &kr, &lr); + get_asymm(sym, hr, kr, lr, &hra, &kra, &lra); + f->s_reidx[f->n] = SERIAL(hra, kra, lra); + } f->i[f->n] = get_intensity(refl); f->n++; @@ -238,7 +240,8 @@ static float corr(struct flist *a, struct flist *b, int *pn, int a_reidx) } -static void detwin(struct flist **crystals, int n_crystals, int *assignments) +static void detwin(struct flist **crystals, int n_crystals, int *assignments, + SymOpList *amb) { int i; int nch = 0; @@ -264,7 +267,11 @@ static void detwin(struct flist **crystals, int n_crystals, int *assignments) if ( i == j ) continue; cc = corr(crystals[i], crystals[j], &n, 0); - cc_reidx = corr(crystals[i], crystals[j], &n_reidx, 1); + + if ( amb != NULL ) { + cc_reidx = corr(crystals[i], crystals[j], + &n_reidx, 1); + } if ( n > 2 ) { @@ -278,7 +285,7 @@ static void detwin(struct flist **crystals, int n_crystals, int *assignments) } - if ( n_reidx > 2 ) { + if ( (amb != NULL) && (n_reidx > 2) ) { if ( assignments[i] == assignments[j] ) { g += cc_reidx; @@ -531,7 +538,7 @@ int main(int argc, char *argv[]) } for ( i=0; i<n_iter; i++ ) { - detwin(crystals, n_crystals, assignments); + detwin(crystals, n_crystals, assignments, amb); } n_dif = 0; |