mol_param.h File Reference

Header for functions to extract parameters from coordinate files. More...

#include "rwmolecule.h"
#include "rwmd.h"

Functions
Batomtype *	molgroup_get_atom_types (Bmolgroup *molgroup, int elements)
	Obtains atomic types from molecule groups. More...
Bmd *	md_calculate_parameters (Bmolgroup *molgroup, int elements, int show_bond, int show_angle)
	Calculates atomic parameters from molecule groups. More...

Detailed Description

Header for functions to extract parameters from coordinate files.

Author

Bernard Heymann

Date

Created: 20050304

Modified: 20090226

Function Documentation

md_calculate_parameters()

Bmd * md_calculate_parameters	(	Bmolgroup *	molgroup,
		int	elements,
		int	show_bond,
		int	show_angle
	)

Calculates atomic parameters from molecule groups.

Parameters

*molgroup	molecule group.
elements	flag to take atom types from element records.
show_bond	flag to show bonds.
show_angle	flag to show angles.

Returns

Bmd* molecular dynamics object, NULL on failure.

molgroup_get_atom_types()

Batomtype * molgroup_get_atom_types	(	Bmolgroup *	molgroup,
		int	elements
	)

Obtains atomic types from molecule groups.

Parameters

*molgroup	molecule group.
elements	flag to take atom types from element records.

Returns

Batomtype* atom property structure, NULL on failure.