Package ffx.potential.nonbonded

Class ScfPredictor

java.lang.Object

ffx.potential.nonbonded.ScfPredictor

public class ScfPredictor
extends Object

Predict Mutual Induced Dipoles based on previous steps.

Since:

1.0

Author:

Stephen LuCore

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static enum	ScfPredictor.PredictorMode

Field Summary

Fields

Modifier and Type	Field	Description
protected double[][][]	inducedDipole	Dimensions of [nsymm][nAtoms][3]
protected double[][][]	inducedDipoleCR

Constructor Summary

Constructors

Constructor	Description
ScfPredictor(ScfPredictor.PredictorMode mode, int order, ForceField ff)	Constructor for ScfPredictor.

Method Summary

Modifier and Type	Method	Description
void	run(LambdaMode lambdaMode)	run.
void	saveMutualInducedDipoles(double[][][] inducedDipole, double[][][] inducedDipoleCR, double[][] directDipole, double[][] directDipoleCR)	Save the current converged mutual induced dipoles.
void	setInducedDipoleReferences(double[][][] inducedDipole, double[][][] inducedDipoleCR, boolean lambdaTerm)	To be called upon initialization and update of inducedDipole arrays in parent.
String	toString()

Methods inherited from class java.lang.Object

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

Field Details

inducedDipole

protected double[][][] inducedDipole

Dimensions of [nsymm][nAtoms][3]

inducedDipoleCR

protected double[][][] inducedDipoleCR

Constructor Details

ScfPredictor

public ScfPredictor(ScfPredictor.PredictorMode mode,
 int order,
 ForceField ff)

Constructor for ScfPredictor.

Parameters:

mode - a ScfPredictor.PredictorMode object.

order - a int.

ff - a ForceField object.

Method Details

run

public void run(LambdaMode lambdaMode)

run.

Parameters:

lambdaMode - a LambdaMode object.

saveMutualInducedDipoles

public void saveMutualInducedDipoles(double[][][] inducedDipole,
 double[][][] inducedDipoleCR,
 double[][] directDipole,
 double[][] directDipoleCR)

Save the current converged mutual induced dipoles.

Parameters:

inducedDipole - an array of induced dipoles.

inducedDipoleCR - an array of induced dipoles chain rule terms.

directDipole - an array of direct dipoles.

directDipoleCR - an array of direct dipoles chain rule terms.

setInducedDipoleReferences

public void setInducedDipoleReferences(double[][][] inducedDipole,
 double[][][] inducedDipoleCR,
 boolean lambdaTerm)

To be called upon initialization and update of inducedDipole arrays in parent.

Parameters:

inducedDipole - an array of induced dipoles.

inducedDipoleCR - an array of induced dipoles chain rule terms.

lambdaTerm - a boolean.

toString

public String toString()

Overrides:

toString in class Object