Package ffx.potential.nonbonded

Class ParticleMeshEwald.LambdaFactors

java.lang.Object

ffx.potential.nonbonded.ParticleMeshEwald.LambdaFactors

Direct Known Subclasses:

ParticleMeshEwald.LambdaFactorsESV, ParticleMeshEwald.LambdaFactorsOST

Enclosing class:

ParticleMeshEwald

public class ParticleMeshEwald.LambdaFactors
extends Object

The setFactors(i,k,lambdaMode) method is called every time through the inner PME loops, avoiding an "if (esv)" branch statement.

A plain OST run will have an object of type LambdaFactorsOST instead, which contains an empty version of setFactors(i,k,lambdaMode).

The OST version instead sets new factors only on lambda updates, in setLambda(i,k).

Interactions involving neither lambda receive the (inoperative) defaults below.

Field Summary

Fields

Modifier and Type	Field	Description
protected double	d2lfAlpha	Second lambda derivative of buffer distance.
protected double	d2lfPowPerm	Second lambda derivative of lPowPerm.
protected double	d2lfPowPol	Second lambda derivative of lPowPol.
protected double	dlfAlpha	First lambda derivative of buffer distance.
protected double	dlfPowPerm	First lambda derivative of lPowPerm.
protected double	dlfPowPol	First lambda derivative of lPowPol.
protected double	dLpdL	Derivative of lambdaProduct w.r.t. lambda.
protected double	dLpdLi	Derivative of lambdaProduct w.r.t. esvLambda[i].
protected double	dLpdLk	Derivative of lambdaProduct w.r.t. esvLambda[k].
protected int[]	ik	Atom indices used only by LambdaFactorsESV::print.
protected double	lambdaProd	lambda * esvLambda[i] * esvLambda[k]
protected double	lfAlpha	Interatomic buffer distance: alpha*(1-lambda)*(1-lambda).
protected double	lfPowPerm	Lambda to its permanent exponent.
protected double	lfPowPol	Lambda to its polarization exponent.

Constructor Summary

Constructors

Constructor	Description
LambdaFactors()

Method Summary

Modifier and Type	Method	Description
void	print()
void	setFactors()	Overriden by the OST version which updates only during setLambda().
void	setFactors(int i, int k, LambdaMode mode)	Overriden by the ESV version which updates with every softcore interaction.

Methods inherited from class java.lang.Object

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

Field Details

lambdaProd

protected double lambdaProd

lambda * esvLambda[i] * esvLambda[k]

lfAlpha

protected double lfAlpha

Interatomic buffer distance: alpha*(1-lambda)*(1-lambda).

dlfAlpha

protected double dlfAlpha

First lambda derivative of buffer distance.

d2lfAlpha

protected double d2lfAlpha

Second lambda derivative of buffer distance.

lfPowPerm

protected double lfPowPerm

Lambda to its permanent exponent.

dlfPowPerm

protected double dlfPowPerm

First lambda derivative of lPowPerm.

d2lfPowPerm

protected double d2lfPowPerm

Second lambda derivative of lPowPerm.

lfPowPol

protected double lfPowPol

Lambda to its polarization exponent.

dlfPowPol

protected double dlfPowPol

First lambda derivative of lPowPol.

d2lfPowPol

protected double d2lfPowPol

Second lambda derivative of lPowPol.

dLpdL

protected double dLpdL

Derivative of lambdaProduct w.r.t. lambda.

dLpdLi

protected double dLpdLi

Derivative of lambdaProduct w.r.t. esvLambda[i].

dLpdLk

protected double dLpdLk

Derivative of lambdaProduct w.r.t. esvLambda[k].

ik

protected int[] ik

Atom indices used only by LambdaFactorsESV::print.

Constructor Details

LambdaFactors

public LambdaFactors()

Method Details

print

public void print()

setFactors

public void setFactors(int i,
 int k,
 LambdaMode mode)

Overriden by the ESV version which updates with every softcore interaction.

Parameters:

i - Atom i index.

k - Atom k index.

mode - the LambdaMode

setFactors

public void setFactors()

Overriden by the OST version which updates only during setLambda().