mol_select.h File Reference

Library routines to select atomic coordinates. More...

#include "Vector3.h"
#include "rwmolecule.h"

Functions
long	molgroup_select (Bmolgroup *molgroup, Bstring selstr)
	Sets selection based on a specification. More...
long	molgroup_atoms_selected (Bmolgroup *molgroup)
	Returns the number of atoms selected. More...
long	molgroup_select_all (Bmolgroup *molgroup)
	Sets selection for all atoms. More...
long	molgroup_deselect_all (Bmolgroup *molgroup)
	Unsets selection for all atoms. More...
int	molgroup_select_chains (Bmolgroup *molgroup, Bstring chains)
	Selects molecules. More...
int	molgroup_coor_select_ring (Bmolgroup *molgroup, double rmin, double rmax)
	Selects atoms in a ring. More...
int	molgroup_coor_select (Bmolgroup *molgroup, Vector3< double > min, Vector3< double > max)
	Selects atoms within a box. More...
int	molgroup_select (Bmolgroup *molgroup, long number)
	Selects a number of atoms. More...

Detailed Description

Library routines to select atomic coordinates.

Author

Bernard Heymann

Date

Created: 19980214

Modified: 20211029

Function Documentation

molgroup_atoms_selected()

long molgroup_atoms_selected

(

Bmolgroup *

molgroup

)

Returns the number of atoms selected.

Parameters

*molgroup

molecule group structure.

Returns

long number of atoms selected.

molgroup_coor_select()

int molgroup_coor_select	(	Bmolgroup *	molgroup,
		Vector3< double >	min,
		Vector3< double >	max
	)

Selects atoms within a box.

Parameters

*molgroup	molecule group structure.
min	three-valued vector of minima.
max	three-valued vector of maxima.

Returns

int 0.

molgroup_coor_select_ring()

int molgroup_coor_select_ring	(	Bmolgroup *	molgroup,
		double	rmin,
		double	rmax
	)

Selects atoms in a ring.

Parameters

*molgroup	molecule group structure.
rmin	minimum radius.
rmax	maximum radius.

Returns

int 0.

molgroup_deselect_all()

long molgroup_deselect_all

(

Bmolgroup *

molgroup

)

Unsets selection for all atoms.

Parameters

*molgroup

molecule group structure.

Returns

long number of atoms.

molgroup_select() [1/2]

long molgroup_select	(	Bmolgroup *	molgroup,
		Bstring	selstr
	)

Sets selection based on a specification.

Parameters

*molgroup	molecule group structure.
selstr	selection specification.

Returns

long number of atoms selected.

molgroup_select() [2/2]

int molgroup_select	(	Bmolgroup *	molgroup,
		long	number
	)

Selects a number of atoms.

Parameters

*molgroup	molecule group structure.
number	number of atoms to select.

Returns

int 0.

molgroup_select_all()

long molgroup_select_all

(

Bmolgroup *

molgroup

)

Sets selection for all atoms.

Parameters

*molgroup

molecule group structure.

Returns

long number of atoms.

molgroup_select_chains()

int molgroup_select_chains	(	Bmolgroup *	molgroup,
		Bstring	chains
	)

Selects molecules.

Parameters

*molgroup	molecule group structure.
chains	comma-separated list of molecule ids.

Returns

int chains selected.