diff options
Diffstat (limited to 'libcrystfel/src/cell.h')
| -rw-r--r-- | libcrystfel/src/cell.h | 54 |
1 files changed, 38 insertions, 16 deletions
diff --git a/libcrystfel/src/cell.h b/libcrystfel/src/cell.h index bd2719dd..c7b8f8d6 100644 --- a/libcrystfel/src/cell.h +++ b/libcrystfel/src/cell.h @@ -1,7 +1,7 @@ /* * cell.h * - * Unit Cell Calculations + * A class representing a unit cell * * Copyright © 2012 Deutsches Elektronen-Synchrotron DESY, * a research centre of the Helmholtz Association. @@ -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: @@ -57,6 +68,15 @@ struct rvec **/ typedef struct _unitcell UnitCell; + +/** + * UnitCellTransformation: + * + * This opaque data structure represents a tranformation of a unit cell, such + * as a rotation or a centering operation. + **/ +typedef struct _unitcelltransformation UnitCellTransformation; + extern UnitCell *cell_new(void); extern UnitCell *cell_new_from_cell(UnitCell *orig); extern void cell_free(UnitCell *cell); @@ -82,7 +102,6 @@ extern void cell_set_parameters(UnitCell *cell, double a, double b, double c, extern void cell_set_cartesian_a(UnitCell *cell, double ax, double ay, double az); extern void cell_set_cartesian_b(UnitCell *cell, double bx, double by, double bz); extern void cell_set_cartesian_c(UnitCell *cell, double cx, double cy, double cz); -extern void cell_set_spacegroup(UnitCell *cell, const char *sym); extern void cell_set_pointgroup(UnitCell *cell, const char *sym); @@ -106,24 +125,27 @@ extern void cell_set_reciprocal(UnitCell *cell, extern const char *cell_get_pointgroup(UnitCell *cell); -extern const char *cell_get_spacegroup(UnitCell *cell); - -extern double resolution(UnitCell *cell, - signed int h, signed int k, signed int l); - -extern UnitCell *cell_rotate(UnitCell *in, struct quaternion quat); -extern UnitCell *rotate_cell(UnitCell *in, double omega, double phi, - double rot); +extern LatticeType cell_get_lattice_type(UnitCell *cell); +extern void cell_set_lattice_type(UnitCell *cell, LatticeType lattice_type); -extern void cell_print(UnitCell *cell); +extern char cell_get_centering(UnitCell *cell); +extern void cell_set_centering(UnitCell *cell, char centering); -extern UnitCell *match_cell(UnitCell *cell, UnitCell *tempcell, int verbose, - const float *ltl, int reduce); +extern char cell_get_unique_axis(UnitCell *cell); +extern void cell_set_unique_axis(UnitCell *cell, char unique_axis); -extern UnitCell *match_cell_ab(UnitCell *cell, UnitCell *tempcell); +extern const char *cell_rep(UnitCell *cell); -extern UnitCell *load_cell_from_pdb(const char *filename); +extern UnitCell *cell_transform(UnitCell *cell, UnitCellTransformation *t); +extern UnitCell *cell_transform_inverse(UnitCell *cell, + UnitCellTransformation *t); -extern int cell_is_sensible(UnitCell *cell); +extern UnitCellTransformation *tfn_identity(void); +extern void tfn_combine(UnitCellTransformation *t, + double *na, double *nb, double *nc); +extern void tfn_print(UnitCellTransformation *t); +extern UnitCellTransformation *tfn_inverse(UnitCellTransformation *t); +extern double *tfn_vector(double a, double b, double c); +extern void tfn_free(UnitCellTransformation *t); #endif /* CELL_H */ |