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-rw-r--r--src/get_hkl.c79
1 files changed, 54 insertions, 25 deletions
diff --git a/src/get_hkl.c b/src/get_hkl.c
index cb2ef3fb..72e1c2a3 100644
--- a/src/get_hkl.c
+++ b/src/get_hkl.c
@@ -141,14 +141,16 @@ static RefList *template_reflections(RefList *list, RefList *template)
static RefList *twin_reflections(RefList *in,
- const char *holo, const char *mero)
+ const SymOpList *holo, const SymOpList *mero)
{
Reflection *refl;
RefListIterator *iter;
RefList *out;
- if ( num_general_equivs(holo) < num_general_equivs(mero) ) {
- ERROR("%s is not a subgroup of %s!\n", mero, holo);
+ /* FIXME: Check properly by coset decomposition */
+ if ( num_equivs(holo) < num_equivs(mero) ) {
+ ERROR("%s is not a subgroup of %s!\n", symmetry_name(mero),
+ symmetry_name(holo));
return NULL;
}
@@ -170,19 +172,19 @@ static RefList *twin_reflections(RefList *in,
* only once for each reflection in the holohedral group, which
* contains fewer reflections.
*/
- get_asymm(h, k, l, &h, &k, &l, holo);
+ get_asymm(holo, h, k, l, &h, &k, &l);
if ( find_refl(out, h, k, l) != NULL ) continue;
total = 0.0;
sigma = 0.0;
skip = 0;
- n = num_equivs(h, k, l, holo);
+ n = num_equivs(holo);
for ( j=0; j<n; j++ ) {
signed int he, ke, le;
signed int hu, ku, lu;
- get_equiv(h, k, l, &he, &ke, &le, holo, j);
+ get_equiv(holo, j, h, k, l, &he, &ke, &le);
/* Do we have this reflection?
* We might not have the particular (merohedral)
@@ -196,7 +198,8 @@ static RefList *twin_reflections(RefList *in,
"reflection (or an equivalent in %s), "
"which I don't have. %i %i %i won't "
"appear in the output\n",
- h, k, l, he, ke, le, mero, h, k, l);
+ h, k, l, he, ke, le, symmetry_name(mero),
+ h, k, l);
skip = 1;
break;
}
@@ -220,15 +223,17 @@ static RefList *twin_reflections(RefList *in,
}
-static RefList *expand_reflections(RefList *in,
- const char *target, const char *initial)
+static RefList *expand_reflections(RefList *in, const SymOpList *target,
+ const SymOpList *initial)
{
Reflection *refl;
RefListIterator *iter;
RefList *out;
- if ( num_general_equivs(target) > num_general_equivs(initial) ) {
- ERROR("%s is not a subgroup of %s!\n", initial, target);
+ /* FIXME: Check properly */
+ if ( num_equivs(target) > num_equivs(initial) ) {
+ ERROR("%s is not a subgroup of %s!\n", symmetry_name(initial),
+ symmetry_name(target));
return NULL;
}
@@ -245,7 +250,7 @@ static RefList *expand_reflections(RefList *in,
get_indices(refl, &h, &k, &l);
intensity = get_intensity(refl);
- n = num_equivs(h, k, l, initial);
+ n = num_equivs(initial);
/* For each equivalent in the higher symmetry group */
for ( j=0; j<n; j++ ) {
@@ -254,10 +259,10 @@ static RefList *expand_reflections(RefList *in,
Reflection *new;
/* Get the equivalent */
- get_equiv(h, k, l, &he, &ke, &le, initial, j);
+ get_equiv(initial, j, h, k, l, &he, &ke, &le);
/* Put it into the asymmetric unit for the target */
- get_asymm(he, ke, le, &he, &ke, &le, target);
+ get_asymm(target, he, ke, le, &he, &ke, &le);
/* Make sure the intensity is in the right place */
new = add_refl(out, he, ke, le);
@@ -277,9 +282,12 @@ int main(int argc, char *argv[])
int config_noise = 0;
int config_poisson = 0;
int config_multi = 0;
- char *holo = NULL;
- char *mero = NULL;
- char *expand = NULL;
+ char *holo_str = NULL;
+ char *mero_str = NULL;
+ char *expand_str = NULL;
+ SymOpList *holo;
+ SymOpList *mero;
+ SymOpList *expand;
char *input_file = NULL;
char *template = NULL;
char *output = NULL;
@@ -327,15 +335,15 @@ int main(int argc, char *argv[])
break;
case 'y' :
- mero = strdup(optarg);
+ mero_str = strdup(optarg);
break;
case 'w' :
- holo = strdup(optarg);
+ holo_str = strdup(optarg);
break;
case 'e' :
- expand = strdup(optarg);
+ expand_str = strdup(optarg);
break;
case 'b' :
@@ -359,7 +367,7 @@ int main(int argc, char *argv[])
}
- if ( (holo != NULL) && (expand != NULL) ) {
+ if ( (holo_str != NULL) && (expand_str != NULL) ) {
ERROR("You cannot 'twin' and 'expand' at the same time.\n");
ERROR("Decide which one you want to do first.\n");
return 1;
@@ -379,11 +387,30 @@ int main(int argc, char *argv[])
return 1;
}
+ if ( holo_str != NULL ) {
+ holo = get_pointgroup(holo_str);
+ free(holo_str);
+ } else {
+ holo = NULL;
+ }
+ if ( mero_str != NULL ) {
+ mero = get_pointgroup(mero_str);
+ free(mero_str);
+ } else {
+ mero = NULL;
+ }
+ if ( expand_str != NULL ) {
+ expand = get_pointgroup(expand_str);
+ free(expand_str);
+ } else {
+ expand = NULL;
+ }
+
input = read_reflections(input_file);
free(input_file);
if ( check_list_symmetry(input, mero) ) {
ERROR("The input reflection list does not appear to"
- " have symmetry %s\n", mero);
+ " have symmetry %s\n", symmetry_name(mero));
return 1;
}
@@ -402,7 +429,8 @@ int main(int argc, char *argv[])
if ( holo != NULL ) {
RefList *new;
- STATUS("Twinning from %s into %s\n", mero, holo);
+ STATUS("Twinning from %s into %s\n", symmetry_name(mero),
+ symmetry_name(holo));
new = twin_reflections(input, holo, mero);
/* Replace old with new */
@@ -418,7 +446,8 @@ int main(int argc, char *argv[])
if ( expand != NULL ) {
RefList *new;
- STATUS("Expanding from %s into %s\n", mero, expand);
+ STATUS("Expanding from %s into %s\n", symmetry_name(mero),
+ symmetry_name(expand));
new = expand_reflections(input, expand, mero);
/* Replace old with new */
@@ -442,7 +471,7 @@ int main(int argc, char *argv[])
get_indices(refl, &h, &k, &l);
inty = get_intensity(refl);
- inty *= (double)num_equivs(h, k, l, mero);
+ inty *= (double)num_equivs(mero);
set_int(refl, inty);
}
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-15 17:38:38 +0000