rwmodel_xyz.cpp File Reference

Library routines to read and write Kirkland's xyz atomic model parameters. More...

#include "rwmodel.h"
#include "rwmodel_param.h"
#include "model_mol.h"
#include "utilities.h"
#include <fstream>

Functions
Bmodel *	read_model_xyz (Bstring *file_list, Bstring &paramfile)
	Reads Kirkland's xyz atomic model parameters. More...
int	write_model_xyz (Bstring &filename, Bmodel *model, int split)
	Writes Kirkland's xyz atomic model parameters. More...

Variables
int	verbose

Detailed Description

Library routines to read and write Kirkland's xyz atomic model parameters.

Author

Bernard Heymann

Date

Created: 20220426

Modified: 20221115

Function Documentation

read_model_xyz()

Bmodel * read_model_xyz	(	Bstring *	file_list,
		Bstring &	paramfile
	)

Reads Kirkland's xyz atomic model parameters.

Parameters

*file_list	list of model parameter file names.
&paramfile	parameter file for atomic Z numbers.

Returns

Bmodel* model parameters.

write_model_xyz()

int write_model_xyz	(	Bstring &	filename,
		Bmodel *	model,
		int	split
	)

Writes Kirkland's xyz atomic model parameters.

Parameters

&filename	model parameter file name.
*model	model parameters.
split	flag to split into separate models.

Returns

int models written.

Variable Documentation

verbose

int verbose

extern