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-rw-r--r--src/check_hkl.c7
-rw-r--r--src/compare_hkl.c12
-rw-r--r--src/get_hkl.c5
-rw-r--r--src/indexamajig.c6
-rw-r--r--src/pattern_sim.c8
-rw-r--r--src/render_hkl.c5
-rw-r--r--src/symmetry.c68
-rw-r--r--src/symmetry.h2
8 files changed, 91 insertions, 22 deletions
diff --git a/src/check_hkl.c b/src/check_hkl.c
index bf2a0ba1..4ab76e43 100644
--- a/src/check_hkl.c
+++ b/src/check_hkl.c
@@ -379,6 +379,13 @@ int main(int argc, char *argv[])
return 1;
}
+ /* Check that the intensities have the correct symmetry */
+ if ( check_symmetry(items, sym) ) {
+ ERROR("The input reflection list does not appear to"
+ " have symmetry %s\n", sym);
+ return 1;
+ }
+
/* Reject reflections */
good_items = new_items();
for ( i=0; i<num_items(items); i++ ) {
diff --git a/src/compare_hkl.c b/src/compare_hkl.c
index 29dfe2a5..748a87ad 100644
--- a/src/compare_hkl.c
+++ b/src/compare_hkl.c
@@ -352,6 +352,18 @@ int main(int argc, char *argv[])
return 1;
}
+ /* Check that the intensities have the correct symmetry */
+ if ( check_symmetry(i1, sym) ) {
+ ERROR("The first input reflection list does not appear to"
+ " have symmetry %s\n", sym);
+ return 1;
+ }
+ if ( check_symmetry(i2, sym) ) {
+ ERROR("The second input reflection list does not appear to"
+ " have symmetry %s\n", sym);
+ return 1;
+ }
+
/* List for output scale factor map */
out = new_list_intensity();
diff --git a/src/get_hkl.c b/src/get_hkl.c
index b952a2e8..db8bd6f3 100644
--- a/src/get_hkl.c
+++ b/src/get_hkl.c
@@ -358,6 +358,11 @@ int main(int argc, char *argv[])
input_items = read_reflections(input, ideal_ref, phases,
NULL, esds);
free(input);
+ if ( check_symmetry(input_items, mero) ) {
+ ERROR("The input reflection list does not appear to"
+ " have symmetry %s\n", mero);
+ return 1;
+ }
}
if ( config_poisson ) poisson_reflections(ideal_ref, input_items);
diff --git a/src/indexamajig.c b/src/indexamajig.c
index 2fb6dd85..03838c28 100644
--- a/src/indexamajig.c
+++ b/src/indexamajig.c
@@ -745,6 +745,12 @@ int main(int argc, char *argv[])
set_flag(flags, it->h, it->k, it->l, 1);
}
+ if ( check_symmetry(items, sym) ) {
+ ERROR("The input reflection list does not appear to"
+ " have symmetry %s\n", sym);
+ return 1;
+ }
+
delete_items(items);
} else {
diff --git a/src/pattern_sim.c b/src/pattern_sim.c
index 92a0765a..6c48c6ec 100644
--- a/src/pattern_sim.c
+++ b/src/pattern_sim.c
@@ -32,6 +32,7 @@
#include "sfac.h"
#include "reflections.h"
#include "beam-parameters.h"
+#include "symmetry.h"
static void show_help(const char *s)
@@ -445,6 +446,13 @@ int main(int argc, char *argv[])
set_flag(flags, it->h, it->k, it->l, 1);
}
+ /* Check that the intensities have the correct symmetry */
+ if ( check_symmetry(items, sym) ) {
+ ERROR("The input reflection list does not appear to"
+ " have symmetry %s\n", sym);
+ return 1;
+ }
+
delete_items(items);
}
diff --git a/src/render_hkl.c b/src/render_hkl.c
index bfe40260..fc1c5121 100644
--- a/src/render_hkl.c
+++ b/src/render_hkl.c
@@ -648,6 +648,11 @@ int main(int argc, char *argv[])
ERROR("Couldn't open file '%s'\n", infile);
return 1;
}
+ if ( check_symmetry(items, sym) ) {
+ ERROR("The input reflection list does not appear to"
+ " have symmetry %s\n", sym);
+ return 1;
+ }
if ( config_povray ) {
r = povray_render_animation(cell, ref, cts, items,
diff --git a/src/symmetry.c b/src/symmetry.c
index 773437d2..33eb7b86 100644
--- a/src/symmetry.c
+++ b/src/symmetry.c
@@ -454,22 +454,6 @@ ReflItemList *get_twins(ReflItemList *items, const char *holo, const char *mero)
}
-static void scold_user_about_symmetry(signed int h, signed int k, signed int l,
- signed int he, signed int ke,
- signed int le)
-{
- ERROR("Symmetrically equivalent reflection (%i %i %i) found for "
- "%i %i %i in the input.\n", he, ke, le, h, k, l);
- ERROR("This indicates that you lied to me about the symmetry of the "
- "input reflections. ");
- ERROR("I won't be able to give you a meaningful result in this "
- "situation, so I'm going to give up right now. ");
- ERROR("Please reconsider your previous processing of the data, and "
- "perhaps try again with a lower symmetry for the '-y' option.\n");
- abort();
-}
-
-
int find_unique_equiv(ReflItemList *items, signed int h, signed int k,
signed int l, const char *mero, signed int *hu,
signed int *ku, signed int *lu)
@@ -485,19 +469,18 @@ int find_unique_equiv(ReflItemList *items, signed int h, signed int k,
f = find_item(items, he, ke, le);
/* There must only be one equivalent. If there are more, it
- * indicates that the user lied about the input symmetry. */
- if ( f && found ) {
- scold_user_about_symmetry(he, ke, le, *hu, *ku, *lu);
- }
+ * indicates that the user lied about the input symmetry.
+ * This situation should have been checked for earlier by
+ * calling check_symmetry() with 'items' and 'mero'. */
if ( f && !found ) {
*hu = he; *ku = ke; *lu = le;
- found = 1;
+ return 1;
}
}
- return found;
+ return 0;
}
@@ -615,3 +598,44 @@ int has_bisecting_mirror_or_diad(const char *sym)
ERROR("Couldn't find mirror definition for '%s'.\n", sym);
abort();
}
+
+
+int check_symmetry(ReflItemList *items, const char *sym)
+{
+ int i;
+ unsigned char *flags;
+
+ flags = new_list_flag();
+ for ( i=0; i<num_items(items); i++ ) {
+ struct refl_item *it = get_item(items, i);
+ set_flag(flags, it->h, it->k, it->l, 1);
+ }
+
+ for ( i=0; i<num_items(items); i++ ) {
+
+ int j;
+ struct refl_item *it = get_item(items, i);
+ int found = 0;
+
+ for ( j=0; j<num_equivs(it->h, it->k, it->l, sym); j++ ) {
+
+ signed int he, ke, le;
+ get_equiv(it->h, it->k, it->l, &he, &ke, &le, sym, j);
+
+ if ( abs(he) > INDMAX ) continue;
+ if ( abs(le) > INDMAX ) continue;
+ if ( abs(ke) > INDMAX ) continue;
+
+ found += lookup_flag(flags, he, ke, le);
+
+ }
+
+ if ( found > 1 ) {
+ STATUS("%i found for %i %i %i\n", found, it->h, it->k, it->l);
+ return 1; /* Symmetry is wrong! */
+ }
+
+ }
+
+ return 0;
+}
diff --git a/src/symmetry.h b/src/symmetry.h
index fc1dcaae..485913a0 100644
--- a/src/symmetry.h
+++ b/src/symmetry.h
@@ -42,6 +42,8 @@ extern int find_unique_equiv(ReflItemList *items, signed int h, signed int k,
signed int l, const char *mero, signed int *hu,
signed int *ku, signed int *lu);
+extern int check_symmetry(ReflItemList *items, const char *sym);
+
/* Properties of point groups */
extern int is_polyhedral(const char *sym);
extern int rotational_order(const char *sym);
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-16 02:36:59 +0000