From affe4b0ebb20211d806baf0bf03bd288377a19a2 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Tue, 9 Sep 2014 10:38:56 +0200
Subject: pattern_sim: Fix handling of centric reflections

---
 src/diffraction.c |  8 +++-----
 src/pattern_sim.c | 11 ++++++++---
 2 files changed, 11 insertions(+), 8 deletions(-)

diff --git a/src/diffraction.c b/src/diffraction.c
index 6383a8b4..8a50e115 100644
--- a/src/diffraction.c
+++ b/src/diffraction.c
@@ -146,25 +146,23 @@ static double sym_lookup_phase(const double *phases,
                                signed int h, signed int k, signed int l)
 {
 	int i;
-	double ret = 0.0;
 
 	for ( i=0; i<num_equivs(sym, NULL); i++ ) {
 
 		signed int he;
 		signed int ke;
 		signed int le;
-		double f, val;
+		double f;
 
 		get_equiv(sym, NULL, i, h, k, l, &he, &ke, &le);
 
 		f = (double)lookup_arr_flag(flags, he, ke, le);
-		val = lookup_arr_phase(phases, he, ke, le);
 
-		ret += f*val;
+		if ( f ) return lookup_arr_phase(phases, he, ke, le);
 
 	}
 
-	return ret;
+	return 0.0;
 }
 
 
diff --git a/src/pattern_sim.c b/src/pattern_sim.c
index fca12bab..86f7d27a 100644
--- a/src/pattern_sim.c
+++ b/src/pattern_sim.c
@@ -99,22 +99,27 @@ static void show_help(const char *s)
 }
 
 
-static double *intensities_from_list(RefList *list)
+static double *intensities_from_list(RefList *list, SymOpList *sym)
 {
 	Reflection *refl;
 	RefListIterator *iter;
 	double *out = new_arr_intensity();
+	SymOpMask *m = new_symopmask(sym);
+	int neq = num_equivs(sym, NULL);
 
 	for ( refl = first_refl(list, &iter);
 	      refl != NULL;
 	      refl = next_refl(refl, iter) ) {
 
 		signed int h, k, l;
+		int eps;
 		double intensity = get_intensity(refl);
 
 		get_indices(refl, &h, &k, &l);
+		special_position(sym, m, h, k, l);
+		eps = neq / num_equivs(sym, m);
 
-		set_arr_intensity(out, h, k, l, intensity);
+		set_arr_intensity(out, h, k, l, intensity / eps);
 
 	}
 
@@ -521,7 +526,7 @@ int main(int argc, char *argv[])
 		} else {
 			phases = NULL;
 		}
-		intensities = intensities_from_list(reflections);
+		intensities = intensities_from_list(reflections, sym);
 		phases = phases_from_list(reflections);
 		flags = flags_from_list(reflections);
 
-- 
cgit v1.2.3