| 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.
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A UnitCell to rotate |
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A quaternion
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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
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A UnitCell to rotate |
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Euler angle about +z |
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Euler angle about +x |
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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.
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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.
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A UnitCell
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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);
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A UnitCell
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h index to check |
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k index to check |
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l index to check |
Returns : |
true if this reflection is forbidden. |