rwsymop.cpp File Reference

Library routines to read and write symmetry operators. More...

#include "rwsymop.h"
#include "star.h"
#include "sym_tags.h"
#include "linked_list.h"
#include "utilities.h"

Functions
char *	read_symop_star (Bstring &filename, int spacegroup, int &nsym)
char *	read_symop_lib (Bstring &filename, int spacegroup, int &nsym)
int	write_symop_star (Bstring &filename, int spacegroup, int nsym, char *symop, int line_len)
int	write_pointgroup_star (Bstring &filename, Bsymmetry &sym, View ref_view)
float *	sym_matrices_from_text_list (int nsym, char *symop, int line_len)
	Calculates symmetry matrices from a list of strings. More...
float *	read_symat (Bstring &filename, int spacegroup, int &nsym)
	Reading crystallographic symmetry operators. More...
char *	read_symop (Bstring &symopfile, int spacegroup, int &nsym)
	Reading crystallographic symmetry operators. More...
int	write_symat (Bstring &filename, int spacegroup)
	Writing crystallographic symmetry operators. More...
int	write_pointgroup (Bstring &filename, Bstring &symmetry_string, View ref_view)
	Writing point group symmetry operators. More...
int	write_pointgroup (Bstring &filename, Bsymmetry &sym, View ref_view)

Variables
int	verbose

Detailed Description

Library routines to read and write symmetry operators.

Author

Bernard Heymann

Date

Created: 19991225

Modified: 20210328

Function Documentation

read_symat()

float * read_symat	(	Bstring &	filename,
		int	spacegroup,
		int &	nsym
	)

Reading crystallographic symmetry operators.

Parameters

&filename	file name.
spacegroup	crystal space group number.
&nsym	number of symmetry operators.

Returns

float* set of 12-value symmetry matrices.

The symmetry operators are encoded as a set of matrices.

read_symop()

char * read_symop	(	Bstring &	symopfile,
		int	spacegroup,
		int &	nsym
	)

Reading crystallographic symmetry operators.

Parameters

&symopfile	file name.
spacegroup	crystal space group number.
&nsym	number of symmetry operators.

Returns

char* set of 12-value symmetry matrices.

The symmetry operators are encoded as 80 character lines.

read_symop_lib()

char * read_symop_lib	(	Bstring &	filename,
		int	spacegroup,
		int &	nsym
	)

read_symop_star()

char * read_symop_star	(	Bstring &	filename,
		int	spacegroup,
		int &	nsym
	)

sym_matrices_from_text_list()

float * sym_matrices_from_text_list	(	int	nsym,
		char *	symop,
		int	line_len
	)

Calculates symmetry matrices from a list of strings.

Parameters

nsym	number of symmetry operators.
*symop	array of symmetry operator lines.
line_len	length of text line in the array.

Returns

float* a set of 12-value symmetry matrices.

The list of strings is expected to be packed into a single character
array with a fixed length for each string. Each string encodes a
symmetry operation in terms of x, y and z operations in reciprocal
space.

write_pointgroup() [1/2]

int write_pointgroup	(	Bstring &	filename,
		Bstring &	symmetry_string,
		View	ref_view
	)

Writing point group symmetry operators.

Parameters

&filename	file name.
&symmetry_string	symmetry string.
ref_view	reference view.

Returns

int error code (<0 means failure).

write_pointgroup() [2/2]

int write_pointgroup	(	Bstring &	filename,
		Bsymmetry &	sym,
		View	ref_view
	)

write_pointgroup_star()

int write_pointgroup_star	(	Bstring &	filename,
		Bsymmetry &	sym,
		View	ref_view
	)

write_symat()

int write_symat	(	Bstring &	filename,
		int	spacegroup
	)

Writing crystallographic symmetry operators.

Parameters

&filename	file name.
spacegroup	crystal space group number.

Returns

int error code (<0 means failure).

write_symop_star()

int write_symop_star	(	Bstring &	filename,
		int	spacegroup,
		int	nsym,
		char *	symop,
		int	line_len
	)

Variable Documentation

verbose

int verbose

extern