Package etomica.potential

Class PotentialEmul

java.lang.Object

etomica.potential.PotentialMolecular

etomica.potential.PotentialEmul

All Implemented Interfaces:

IPotential, IPotentialMolecular

Direct Known Subclasses:

PotentialEmulCached

public class PotentialEmul
extends PotentialMolecular

PotentialEmul class invokes the emul external program to compute energies between molecules. This class handles only mono-atomic molecules. The atomic positions are written to an emul input file constructed from a template.

Field Summary

Fields

Modifier and Type	Field	Description
protected Boundary	boundary
static Unit	emulEnergyUnit
static java.lang.String	execPath
protected Vector	r12Vec
protected double	r2Core
protected java.lang.String	templateName

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Modifier	Constructor	Description
	PotentialEmul(Space space, java.lang.String templateName)
	PotentialEmul(Space space, java.lang.String templateName, double rCore)
protected	PotentialEmul(Space space, java.lang.String templateName, int nBody, double rCore)

Method Summary

Modifier and Type	Method	Description
protected static int	countMolecules(java.lang.String templateName)
double	energy(IMoleculeList molecules)	Returns the interaction energy between the given molecules.
double	getRange()	Returns the range over which the potential applies.
static void	main(java.lang.String[] args)
void	makeInputFile(IMoleculeList molecules)
protected double	readOutputFile()
protected void	runEmul()
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

templateName

protected java.lang.String templateName

emulEnergyUnit

public static final Unit emulEnergyUnit

r2Core

protected double r2Core

r12Vec

protected final Vector r12Vec

execPath

public static java.lang.String execPath

boundary

protected Boundary boundary

Constructor Detail

PotentialEmul

public PotentialEmul(Space space,
                     java.lang.String templateName)

PotentialEmul

public PotentialEmul(Space space,
                     java.lang.String templateName,
                     double rCore)

PotentialEmul

protected PotentialEmul(Space space,
                        java.lang.String templateName,
                        int nBody,
                        double rCore)

Method Detail

countMolecules

protected static int countMolecules(java.lang.String templateName)

energy

public double energy(IMoleculeList molecules)

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

readOutputFile

protected double readOutputFile()

makeInputFile

public void makeInputFile(IMoleculeList molecules)

runEmul

protected void runEmul()

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

main

public static void main(java.lang.String[] args)