| Top |
| UnitCell * | cell_rotate () |
| UnitCell * | rotate_cell () |
| void | cell_print () |
| double | resolution () |
| UnitCell * | match_cell () |
| UnitCell * | match_cell_ab () |
| int | cell_is_sensible () |
| int | validate_cell () |
| UnitCell * | uncenter_cell () |
| int | bravais_lattice () |
| int | right_handed () |
| const char * | str_lattice () |
| int | forbidden_reflection () |
| UnitCell * | load_cell_from_pdb () |
| UnitCell * | load_cell_from_file () |
| LatticeType | lattice_from_str () |
| double | cell_get_volume () |
UnitCell * cell_rotate (UnitCell *in,struct quaternion quat);
Rotate a UnitCell using a quaternion.
UnitCell * rotate_cell (UnitCell *in,double omega,double phi,double rot);
Rotate a UnitCell using Euler angles
in |
A |
|
omega |
Euler angle about +z |
|
phi |
Euler angle about +x |
|
rot |
Euler angle about new +z |
UnitCell * match_cell (UnitCell *cell,UnitCell *tempcell,int verbose,const float *ltl,int reduce);
int
validate_cell (UnitCell *cell);
Perform some checks for crystallographic validity cell
, such as that the
lattice is a conventional Bravais lattice.
Warnings are printied if any of the checks are failed.
UnitCell * uncenter_cell (UnitCell *in,UnitCellTransformation **t);
Turns any cell into a primitive one, e.g. for comparison purposes. The
transformation which was used is stored at t
, which can be NULL if the
transformation is not required.
int forbidden_reflection (UnitCell *cell,signed int h,signed int k,signed int l);
UnitCell *
load_cell_from_pdb (const char *filename);
Loads a unit cell from the CRYST1 line of a PDB file.
UnitCell *
load_cell_from_file (const char *filename);
Loads a unit cell from a file of any type (PDB or CrystFEL format)