From 35e3e0d31f51277c86b1f42963b26dd45d522880 Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Fri, 22 Jan 2010 19:08:30 +0100
Subject: Make simulation in indexamajig work

---
 src/diffraction.c | 13 +++++++++++--
 1 file changed, 11 insertions(+), 2 deletions(-)

(limited to 'src/diffraction.c')

diff --git a/src/diffraction.c b/src/diffraction.c
index b7bdb75a..eb67e4a8 100644
--- a/src/diffraction.c
+++ b/src/diffraction.c
@@ -140,16 +140,25 @@ void get_diffraction(struct image *image, int na, int nb, int nc)
 	double bx, by, bz;
 	double cx, cy, cz;
 	double a, b, c, d;
+	struct molecule *mtmp;
 
 	/* Generate the array of reciprocal space vectors in image->qvecs */
 	if ( image->qvecs == NULL ) {
 		get_ewald(image);
 	}
 
+	/* FIXME: Nasty */
+	mtmp = load_molecule();
 	if ( image->molecule == NULL ) {
-		image->molecule = load_molecule();
-		if ( image->molecule == NULL ) return;
+		image->molecule = mtmp;
+	} else {
+		int i;
+		for ( i=0; i<32; i++ ) {
+			image->molecule->species[i] = mtmp->species[i];
+		}
+		image->molecule->n_species = mtmp->n_species;
 	}
+	if ( image->molecule == NULL ) return;
 
 	cell_get_cartesian(image->molecule->cell, &ax, &ay, &az,
 		                                  &bx, &by, &bz,
-- 
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