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CrystFEL Reference Manual | ![]() |
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Top | Description |
#include "cell-utils.h" UnitCell * cell_rotate (UnitCell *in
,struct quaternion quat
); UnitCell * rotate_cell (UnitCell *in
,double omega
,double phi
,double rot
); void cell_print (UnitCell *cell
); double resolution (UnitCell *cell
,signed int h
,signed int k
,signed int l
); UnitCell * match_cell (UnitCell *cell
,UnitCell *tempcell
,int verbose
,const float *ltl
,int reduce
); UnitCell * match_cell_ab (UnitCell *cell
,UnitCell *tempcell
); int cell_is_sensible (UnitCell *cell
); int validate_cell (UnitCell *cell
); UnitCell * uncenter_cell (UnitCell *in
,UnitCellTransformation **t
); int bravais_lattice (UnitCell *cell
); int right_handed (UnitCell *cell
); const char * str_lattice (LatticeType l
); int forbidden_reflection (UnitCell *cell
,signed int h
,signed int k
,signed int l
); UnitCell * load_cell_from_pdb (const char *filename
); LatticeType lattice_from_str (const char *s
);
UnitCell * cell_rotate (UnitCell *in
,struct quaternion quat
);
Rotate a UnitCell
using a quaternion
.
|
A UnitCell to rotate |
|
A quaternion
|
Returns : |
a newly allocated rotated copy of in . |
UnitCell * rotate_cell (UnitCell *in
,double omega
,double phi
,double rot
);
Rotate a UnitCell
using Euler angles
|
A UnitCell to rotate |
|
Euler angle about +z |
|
Euler angle about +x |
|
Euler angle about new +z |
Returns : |
a newly allocated rotated copy of in . |
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.
|
A UnitCell to validate |
Returns : |
true if cell is invalid. |
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.
|
A UnitCell
|
|
Location at which to store the transformation which was used. |
Returns : |
a primitive version of in in a conventional (unique axis c)
setting. |
int forbidden_reflection (UnitCell *cell
,signed int h
,signed int k
,signed int l
);
|
A UnitCell
|
|
h index to check |
|
k index to check |
|
l index to check |
Returns : |
true if this reflection is forbidden. |