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 Link icon

    Fields
    Modifier and Type
    Field
    Description
    protected double
    Second lambda derivative of buffer distance.
    protected double
    Second lambda derivative of lPowPerm.
    protected double
    Second lambda derivative of lPowPol.
    protected double
    First lambda derivative of buffer distance.
    protected double
    First lambda derivative of lPowPerm.
    protected double
    First lambda derivative of lPowPol.
    protected double
    Derivative of lambdaProduct w.r.t. lambda.
    protected double
    Derivative of lambdaProduct w.r.t. esvLambda[i].
    protected double
    Derivative of lambdaProduct w.r.t. esvLambda[k].
    protected int[]
    Atom indices used only by LambdaFactorsESV::print.
    protected double
    lambda * esvLambda[i] * esvLambda[k]
    protected double
    Interatomic buffer distance: alpha*(1-lambda)*(1-lambda).
    protected double
    Lambda to its permanent exponent.
    protected double
    Lambda to its polarization exponent.
  • Constructor Summary Link icon

    Constructors
    Constructor
    Description
     
  • Method Summary Link icon

    Modifier and Type
    Method
    Description
    void
     
    void
    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 Link icon

    clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
  • Field Details Link icon

    • lambdaProd Link icon

      protected double lambdaProd
      lambda * esvLambda[i] * esvLambda[k]
    • lfAlpha Link icon

      protected double lfAlpha
      Interatomic buffer distance: alpha*(1-lambda)*(1-lambda).
    • dlfAlpha Link icon

      protected double dlfAlpha
      First lambda derivative of buffer distance.
    • d2lfAlpha Link icon

      protected double d2lfAlpha
      Second lambda derivative of buffer distance.
    • lfPowPerm Link icon

      protected double lfPowPerm
      Lambda to its permanent exponent.
    • dlfPowPerm Link icon

      protected double dlfPowPerm
      First lambda derivative of lPowPerm.
    • d2lfPowPerm Link icon

      protected double d2lfPowPerm
      Second lambda derivative of lPowPerm.
    • lfPowPol Link icon

      protected double lfPowPol
      Lambda to its polarization exponent.
    • dlfPowPol Link icon

      protected double dlfPowPol
      First lambda derivative of lPowPol.
    • d2lfPowPol Link icon

      protected double d2lfPowPol
      Second lambda derivative of lPowPol.
    • dLpdL Link icon

      protected double dLpdL
      Derivative of lambdaProduct w.r.t. lambda.
    • dLpdLi Link icon

      protected double dLpdLi
      Derivative of lambdaProduct w.r.t. esvLambda[i].
    • dLpdLk Link icon

      protected double dLpdLk
      Derivative of lambdaProduct w.r.t. esvLambda[k].
    • ik Link icon

      protected int[] ik
      Atom indices used only by LambdaFactorsESV::print.
  • Constructor Details Link icon

    • LambdaFactors Link icon

      public LambdaFactors()
  • Method Details Link icon

    • print Link icon

      public void print()
    • setFactors Link icon

      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 Link icon

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