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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 () |
void | write_cell () |
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)
void write_cell (UnitCell *cell
,FILE *fh
);
Writes cell
to fh
, in CrystFEL unit cell file format