Centre the molecule before calculating structure factors

Also fixes an incorrect comment

1 files changed, 4 insertions, 0 deletions

diff --git a/src/sfac.h b/src/sfac.h
index 725ebff9..f88729f4 100644
--- a/src/sfac.h
+++ b/src/sfac.h
@@ -36,6 +36,10 @@ struct molecule
 {
 	int n_species;
 	struct mol_species *species[32];
+
+	double xc;
+	double yc;
+	double zc;
 };