diff options
| author | Thomas White <taw@physics.org> | 2012-06-01 18:15:17 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2012-10-02 15:02:11 +0200 |
| commit | 766d90e7d92ee0e10877e90466829ff3f4925269 (patch) | |
| tree | 12a5997bb01d5d8383302aeaf1af4dba667e07d8 /libcrystfel/src/cell.h | |
| parent | ea8e5c457b96184bd152eb20b72fb15682b18474 (diff) | |
Handle lattice type, centering and unique axis information
Diffstat (limited to 'libcrystfel/src/cell.h')
| -rw-r--r-- | libcrystfel/src/cell.h | 22 |
1 files changed, 22 insertions, 0 deletions
diff --git a/libcrystfel/src/cell.h b/libcrystfel/src/cell.h index bd2719dd..851237cf 100644 --- a/libcrystfel/src/cell.h +++ b/libcrystfel/src/cell.h @@ -48,6 +48,17 @@ struct rvec double w; }; +typedef enum +{ + L_TRICLINIC, + L_MONOCLINIC, + L_ORTHORHOMBIC, + L_TETRAGONAL, + L_RHOMBOHEDRAL, + L_HEXAGONAL, + L_CUBIC +} LatticeType; + /** * UnitCell: @@ -108,6 +119,15 @@ extern const char *cell_get_pointgroup(UnitCell *cell); extern const char *cell_get_spacegroup(UnitCell *cell); +extern LatticeType cell_get_lattice_type(UnitCell *cell); +extern void cell_set_lattice_type(UnitCell *cell, LatticeType lattice_type); + +extern char cell_get_centering(UnitCell *cell); +extern void cell_set_centering(UnitCell *cell, char centering); + +extern char cell_get_unique_axis(UnitCell *cell); +extern void cell_set_unique_axis(UnitCell *cell, char unique_axis); + extern double resolution(UnitCell *cell, signed int h, signed int k, signed int l); @@ -126,4 +146,6 @@ extern UnitCell *load_cell_from_pdb(const char *filename); extern int cell_is_sensible(UnitCell *cell); +extern void validate_cell(UnitCell *cell); + #endif /* CELL_H */ |