From cc261b60d06a475f40995e14e83cdd4189b92b0b Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Thu, 19 Nov 2009 16:14:02 +0100
Subject: Make molecular transform work

---
 src/diffraction.c | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

(limited to 'src/diffraction.c')

diff --git a/src/diffraction.c b/src/diffraction.c
index 0fd8dea9..87f2a5f7 100644
--- a/src/diffraction.c
+++ b/src/diffraction.c
@@ -80,12 +80,13 @@ static double complex molecule_factor(struct molecule *mol, struct threevec q,
                                       double en)
 {
 	int i;
-	double F = 0.0;
+	double complex F = 0.0;
 	double s;
 
 	/* s = sin(theta)/lambda = 1/2d = (1/d)/2.0 */
 	s = modulus(q.u, q.v, q.w) / 2.0;
 
+	/* Atoms are grouped by species for faster calculation */
 	for ( i=0; i<mol->n_species; i++ ) {
 
 		double complex sfac;
-- 
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