From 9c34a0bf65ae8d2fa4ed5bd2cf60b1c9ac5f2351 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Wed, 14 Jul 2010 11:22:15 +0200 Subject: process_hkl: Show information about symmetry --- src/process_hkl.c | 7 +++++++ src/symmetry.c | 2 +- src/symmetry.h | 2 ++ 3 files changed, 10 insertions(+), 1 deletion(-) 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); -- cgit v1.2.3