rwmodel_pdb.h File Reference

Header file for reading and writing molecular model parameters. More...

#include "rwmodel.h"

Functions
Bmodel *	read_model_pdb (Bstring *file_list, Bstring &paramfile)
	Reads molecular model parameters. More...
int	write_model_pdb (Bstring &filename, Bmodel *model, int split)
	Writes molecular model parameters. More...

Detailed Description

Header file for reading and writing molecular model parameters.

Author

Bernard Heymann

Date

Created: 20211231

Modified: 20220929

Function Documentation

read_model_pdb()

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

Reads molecular model parameters.

Parameters

*file_list	list of model parameter file names.
&paramfile	parameter file.

Returns

Bmodel* model parameters.

Each file is considered a separate model.

The component description field contains the following detail as a space-separated list:
    element
    atom type
    residue type
    chain id
    residue number

write_model_pdb()

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

Writes molecular model parameters.

Parameters

&filename	model parameter file name.
*model	model parameters.
split	flag to split into individual files and number of digits for the insert.

Returns

int files written.

if ( split=0 ) only the first model is written