mol_water.h File Reference

Generating and managing water. More...

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

Functions
Bmolecule *	mol_generate_one_water (Bmolecule **mollist, char *watername, Vector3< double > Ocoord)
	Generates one water molecule at a given location. More...
Bmolgroup *	molgroup_generate_regular_water (Vector3< double > size, int type)
	Generates a block of water based on a regular lattice. More...
Bmolgroup *	molgroup_generate_random_water (Vector3< double > size)
	Generates a block of water with random placement. More...
Bbond *	water_bond_list (Bmolgroup *molgroup)
	Generates a bond list for a block of waters. More...
Bangle *	water_angle_list (Bmolgroup *molgroup)
	Generates a bond angle list for a block of waters. More...
int	molgroup_calc_water_rdf (Bmolgroup *molgroup, double interval, double cutoff)
	Calculates a radial distribution function for water molecules. More...

Variables
int	verbose

Detailed Description

Generating and managing water.

Author

Bernard Heymann

Date

Created: 20001014

Modified: 20060122

Function Documentation

mol_generate_one_water()

Bmolecule * mol_generate_one_water	(	Bmolecule **	mollist,
		char *	watername,
		Vector3< double >	Ocoord
	)

Generates one water molecule at a given location.

Parameters

**mollist	molecule list.
*watername	molecule name.
Ocoord	oxygen coordinates.

Returns

Bmolecule* new water molecule.

molgroup_calc_water_rdf()

int molgroup_calc_water_rdf	(	Bmolgroup *	molgroup,
		double	interval,
		double	cutoff
	)

Calculates a radial distribution function for water molecules.

Parameters

*molgroup	molecule group.
interval	interval between bins.
cutoff	distance cutoff.

Returns

int 0.

molgroup_generate_random_water()

Bmolgroup * molgroup_generate_random_water

(

Vector3< double >

size

)

Generates a block of water with random placement.

The number of water molecules generated is calculated as:
    n = volume * 0.03346.

Parameters

size	size of block.

Returns

Bmolgroup* new molecule group.

molgroup_generate_regular_water()

Bmolgroup * molgroup_generate_regular_water	(	Vector3< double >	size,
		int	type
	)

Generates a block of water based on a regular lattice.

The number of water molecules generated is calculated as:
    n = volume * 0.03346.

Parameters

size	size of block.
type	type of lattice, 2=rectangular, 3=tetrahedral.

Returns

Bmolgroup* new molecule group.

water_angle_list()

Bangle * water_angle_list

(

Bmolgroup *

molgroup

)

Generates a bond angle list for a block of waters.

Parameters

*molgroup

molecule group.

Returns

Bangle* new bond angle list.

water_bond_list()

Bbond * water_bond_list

(

Bmolgroup *

molgroup

)

Generates a bond list for a block of waters.

Parameters

*molgroup

molecule group.

Returns

Bbond* new bond list.

Variable Documentation

verbose

int verbose

extern