diff options
Diffstat (limited to 'src/cell.c')
-rw-r--r-- | src/cell.c | 21 |
1 files changed, 21 insertions, 0 deletions
@@ -28,6 +28,27 @@ /* Weighting factor of lengths relative to angles */ #define LWEIGHT (10.0e-9) +struct _unitcell { + + /* Crystallographic representation */ + double a; /* m */ + double b; /* m */ + double c; /* m */ + double alpha; /* Radians */ + double beta; /* Radians */ + double gamma; /* Radians */ + + /* Cartesian representation */ + double ax; double bx; double cx; + double ay; double by; double cy; + double az; double bz; double cz; + + /* Cartesian representation of reciprocal axes */ + double axs; double bxs; double cxs; + double ays; double bys; double cys; + double azs; double bzs; double czs; + +}; /* Update the cartesian representation from the crystallographic one */ static void cell_update_cartesian(UnitCell *cell) |