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-rw-r--r--src/image.h22
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;