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
  • Field Details

    • inducedDipole

      protected double[][][] inducedDipole
      Dimensions of [nsymm][nAtoms][3]
    • inducedDipoleCR

      protected double[][][] inducedDipoleCR
  • Constructor Details

  • 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