Package ffx.potential.nonbonded.pme

Class SCFPredictorParameters

java.lang.Object
ffx.potential.nonbonded.pme.SCFPredictorParameters
public class SCFPredictorParameters extends Object

  • Field Details

    • predictorOrder

      public int predictorOrder
      Induced dipole predictor order.

    • predictorStartIndex

      public int predictorStartIndex
      Induced dipole predictor index.

    • predictorCount

      public int predictorCount
      Induced dipole predictor count.

    • predictorInducedDipole

      public double[][][][] predictorInducedDipole
      Dimensions of [mode][predictorOrder][nAtoms][3]

    • predictorInducedDipoleCR

      public double[][][][] predictorInducedDipoleCR
      Dimensions of [mode][predictorOrder][nAtoms][3]

    • leastSquaresOptimizer

      public org.apache.commons.math3.optimization.general.LevenbergMarquardtOptimizer leastSquaresOptimizer

    • scfPredictor

      public final SCFPredictor scfPredictor

  • Constructor Details

    • SCFPredictorParameters

      public SCFPredictorParameters(SCFPredictor scfPredictor, int nAtoms)

  • Method Details

    • aspcPredictor

      public void aspcPredictor(LambdaMode lambdaMode, double[][][] inducedDipole, double[][][] inducedDipoleCR)
      Always-stable predictor-corrector for the mutual induced dipoles.

    • init

      public void init(ForceField forceField)

    • leastSquaresPredictor

      public void leastSquaresPredictor(LambdaMode lambdaMode, double[][][] inducedDipole, double[][][] inducedDipoleCR)
      The least-squares predictor with induced dipole information from 8-10 previous steps reduces the number SCF iterations by ~50%.

    • polynomialPredictor

      public void polynomialPredictor(LambdaMode lambdaMode, double[][][] inducedDipole, double[][][] inducedDipoleCR)
      Polynomial predictor for the mutual induced dipoles.

    • saveMutualInducedDipoles

      public void saveMutualInducedDipoles(LambdaMode lambdaMode, double[][][] inducedDipole, double[][][] inducedDipoleCR, double[][] directDipole, double[][] directDipoleCR)
      Save the current converged mutual induced dipoles.