diff options
Diffstat (limited to 'src/image.h')
-rw-r--r-- | src/image.h | 22 |
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; |