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authorThomas White <taw@physics.org>2010-07-14 11:22:15 +0200
committerThomas White <taw@physics.org>2012-02-22 15:26:53 +0100
commit9c34a0bf65ae8d2fa4ed5bd2cf60b1c9ac5f2351 (patch)
tree87fb02136e402d3ea3e21f9224d7b2c778895c14 /src
parent7cb53822927c4035fa2a83b9176305706e3ffc40 (diff)
process_hkl: Show information about symmetry
Diffstat (limited to 'src')
-rw-r--r--src/process_hkl.c7
-rw-r--r--src/symmetry.c2
-rw-r--r--src/symmetry.h2
3 files changed, 10 insertions, 1 deletions
diff --git a/src/process_hkl.c b/src/process_hkl.c
index d6659dfb..3a9d8d34 100644
--- a/src/process_hkl.c
+++ b/src/process_hkl.c
@@ -442,6 +442,13 @@ int main(int argc, char *argv[])
rewind(fh);
STATUS("There are %i patterns to process\n", n_total_patterns);
+ /* Show useful symmetry information */
+ const char *holo = get_holohedral(sym);
+ int np = num_general_equivs(holo) / num_general_equivs(sym);
+ STATUS("Resolving from point group %s to %s (%i possibilities)\n",
+ holo, sym, np);
+
+
n_patterns = 0;
f0_valid = 0;
do {
diff --git a/src/symmetry.c b/src/symmetry.c
index 614114d2..31470db7 100644
--- a/src/symmetry.c
+++ b/src/symmetry.c
@@ -57,7 +57,7 @@ static int check_cond(signed int h, signed int k, signed int l, const char *sym)
}
-static int num_general_equivs(const char *sym)
+int num_general_equivs(const char *sym)
{
/* Triclinic */
if ( strcmp(sym, "1") == 0 ) return 1;
diff --git a/src/symmetry.h b/src/symmetry.h
index 0ae01e53..6173166c 100644
--- a/src/symmetry.h
+++ b/src/symmetry.h
@@ -25,6 +25,8 @@ extern void get_asymm(signed int h, signed int k, signed int l,
extern int num_equivs(signed int h, signed int k, signed int l,
const char *sym);
+extern int num_general_equivs(const char *sym);
+
extern void get_equiv(signed int h, signed int k, signed int l,
signed int *he, signed int *ke, signed int *le,
const char *sym, int idx);