model_symmetry.h File Reference

Library routines used for model symmetry operations. More...

#include "rwmodel.h"
#include "View.h"
#include "UnitCell.h"
#include "Bstring.h"

Functions
long	model_find_asymmetric_unit (Bmodel *model, string &symmetry_string)
	Set model component locations within the asymmetric unit. More...
long	model_apply_point_group (Bmodel *model, string &symmetry_string, Vector3< double > origin, View ref_view, int flags=0)
	Applying symmetry to model components. More...
long	models_apply_point_group (Bmodel *model, string &symmetry_string, Vector3< double > origin, View ref_view, int flags=0)
	Applying symmetry to model components. More...
long	model_symmetrize (Bmodel *model, string &symmetry_string)
	Symmetrize a model. More...
long	model_symmetry_related (Bmodel *model, string &symmetry_string)
	Generates a list of symmetry-related models. More...
int	model_generate_lattice (Bmodel *model, UnitCell uc, Vector3< long > lattice)
	Generates unit cells from a set of coordinates. More...

Detailed Description

Library routines used for model symmetry operations.

Author

Bernard Heymann

Date

Created: 20060908

Modified: 20221109

Function Documentation

model_apply_point_group()

long model_apply_point_group	(	Bmodel *	model,
		string &	symmetry_string,
		Vector3< double >	origin,
		View	ref_view,
		int	flags
	)

Applying symmetry to model components.

Parameters

*model	model parameters.
&symmetry_string	symmetry code.
origin	transformation origin.
ref_view	reference view.
flags	1=find asu.

Returns

long number of components (<0 means failure).

Only the first model is processed.

model_find_asymmetric_unit()

long model_find_asymmetric_unit	(	Bmodel *	model,
		string &	symmetry_string
	)

Set model component locations within the asymmetric unit.

Parameters

*model	model parameters.
&symmetry_string	symmetry code.

Returns

long number of components (<0 means failure).

Only the first model is processed.

model_generate_lattice()

int model_generate_lattice	(	Bmodel *	model,
		UnitCell	uc,
		Vector3< long >	lattice
	)

Generates unit cells from a set of coordinates.

Parameters

*model	molecule group.
uc	unit cell dimensions.
lattice	number of unit cells in each lattice direction.

Returns

int 0, <0 if error.

The input model is replicated to generate the requested number
of copies in each lattice direction.

model_symmetrize()

long model_symmetrize	(	Bmodel *	model,
		string &	symmetry_string
	)

Symmetrize a model.

Parameters

*model	model parameters.
&symmetry_string	symmetry code.

Returns

long error code (<0 means failure).

For each component, a new location is calculated from the average location
of the closest symmetry-related components.

model_symmetry_related()

long model_symmetry_related	(	Bmodel *	model,
		string &	symmetry_string
	)

Generates a list of symmetry-related models.

Parameters

*model	model parameters.
&symmetry_string	symmetry code.

Returns

long total number of components.

For each component, a new location is calculated from the average location
of the closest symmetry-related components.

models_apply_point_group()

long models_apply_point_group	(	Bmodel *	model,
		string &	symmetry_string,
		Vector3< double >	origin,
		View	ref_view,
		int	flags
	)

Applying symmetry to model components.

Parameters

*model	model parameters.
&symmetry_string	symmetry code.
origin	transformation origin.
ref_view	reference view.
flags	1=find asu.

Returns

long error code (<0 means failure).

All models in the list are processed.