Package etomica.potential

Class P2QChem

java.lang.Object

etomica.potential.PotentialMolecular

etomica.potential.P2QChem

All Implemented Interfaces:

IPotential, IPotentialMolecular

public class P2QChem
extends PotentialMolecular

This class requires a bash script called ./runQChem to load the appropriate Q-Chem module and run it. This class cannot be used within Eclipse (or on our network in general) because it does not have access to Q-Chem. Currently, it writes an input file appropriate for particular description of argon. Some writing to the Q-Chem input file will always be required because the positions of the molecules must be updated.

Field Summary

Fields

Modifier and Type	Field	Description
protected Boundary	boundary

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
P2QChem(Space space)

Method Summary

Modifier and Type	Method	Description
double	energy(IMoleculeList atoms)	Returns the interaction energy between the given molecules.
double	getRange()	Returns the range over which the potential applies.
void	makeInputFile(Vector atomPos1, Vector atomPos2)
void	runQChem()
void	setBox(Box box)	Informs the potential of the box on which it acts.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Methods inherited from class etomica.potential.PotentialMolecular

nBody

Field Detail

boundary

protected Boundary boundary

Constructor Detail

P2QChem

public P2QChem(Space space)

Method Detail

energy

public double energy(IMoleculeList atoms)

Description copied from class: PotentialMolecular

Returns the interaction energy between the given molecules. There might be 0, 1, 2 or more atoms in the IMoleculeList.

Specified by:

energy in interface IPotentialMolecular

Specified by:

energy in class PotentialMolecular

makeInputFile

public void makeInputFile(Vector atomPos1,
                          Vector atomPos2)

runQChem

public void runQChem()

getRange

public double getRange()

Description copied from interface: IPotential

Returns the range over which the potential applies. IAtoms with a greater separation do not interact.

Specified by:

getRange in interface IPotential

Specified by:

getRange in class PotentialMolecular

setBox

public void setBox(Box box)

Description copied from class: PotentialMolecular

Informs the potential of the box on which it acts. Typically this requires at least that it update the nearestImageTransformer of its coordinatePair (if it uses one), e.g.: cPair.setNearestImageTransformer(box.boundary());

Specified by:

setBox in interface IPotential

Specified by:

setBox in class PotentialMolecular