PDB parser

1 files changed, 21 insertions, 1 deletions

diff --git a/src/image.h b/src/image.h
index dd6f7c6b..68c8fa13 100644
--- a/src/image.h
+++ b/src/image.h
@@ -56,6 +56,26 @@ struct threevec
 };
 
 
+struct mol_species
+{
+	char species[4];    /* Species name */
+	int n_atoms;        /* Number of atoms of this species */
+	
+	float x[32*1024];
+	float y[32*1024];
+	float z[32*1024];
+	float occ[32*1024];
+	float B[32*1024];
+};
+
+
+struct molecule
+{
+	int n_species;
+	struct mol_species *species[32];
+};
+
+
 /* Structure describing an image */
 struct image {
 
@@ -63,7 +83,7 @@ struct image {
 	double			*sfacs;
 	struct threevec		*qvecs;
 	double			*twotheta;
-	
+	struct molecule		*molecule;
 
 	/* Radians.  Defines where the pattern lies in reciprocal space */
 	double			tilt;