Example usage for org.apache.commons.math3.optimization PointVectorValuePair getPoint

Introduction

In this page you can find the example usage for org.apache.commons.math3.optimization PointVectorValuePair getPoint.

Prototype

public double[] getPoint() 

Source Link

Document

Gets the point.

Usage

From source file:ffx.potential.nonbonded.ParticleMeshEwald.java

/**
 * The least-squares predictor with induced dipole information from 8-10
 * previous steps reduces the number SCF iterations by ~50%.
 *//*from   w  w w.j ava2  s. com*/
private void leastSquaresPredictor() {
    if (predictorCount < 2) {
        return;
    }
    try {
        /**
         * The Jacobian and target do not change during the LS optimization,
         * so it's most efficient to update them once before the
         * Least-Squares optimizer starts.
         */
        leastSquaresPredictor.updateJacobianAndTarget();
        int maxEvals = 100;
        fill(leastSquaresPredictor.initialSolution, 0.0);
        leastSquaresPredictor.initialSolution[0] = 1.0;
        PointVectorValuePair optimum = leastSquaresOptimizer.optimize(maxEvals, leastSquaresPredictor,
                leastSquaresPredictor.calculateTarget(), leastSquaresPredictor.weights,
                leastSquaresPredictor.initialSolution);
        double[] optimalValues = optimum.getPoint();
        if (logger.isLoggable(Level.FINEST)) {
            logger.finest(String.format("\n LS RMS:            %10.6f", leastSquaresOptimizer.getRMS()));
            logger.finest(String.format(" LS Iterations:     %10d", leastSquaresOptimizer.getEvaluations()));
            logger.finest(
                    String.format(" Jacobian Evals:    %10d", leastSquaresOptimizer.getJacobianEvaluations()));
            logger.finest(String.format(" Chi Square:        %10.6f", leastSquaresOptimizer.getChiSquare()));
            logger.finest(String.format(" LS Coefficients"));
            for (int i = 0; i < predictorOrder - 1; i++) {
                logger.finest(String.format(" %2d  %10.6f", i + 1, optimalValues[i]));
            }
        }

        int mode;
        switch (lambdaMode) {
        case OFF:
        case CONDENSED:
            mode = 0;
            break;
        case CONDENSED_NO_LIGAND:
            mode = 1;
            break;
        case VAPOR:
            mode = 2;
            break;
        default:
            mode = 0;
        }

        /**
         * Initialize a pointer into predictor induced dipole array.
         */
        int index = predictorStartIndex;
        /**
         * Apply the LS coefficients in order to provide an initial guess at
         * the converged induced dipoles.
         */
        for (int k = 0; k < predictorOrder - 1; k++) {
            /**
             * Set the current coefficient.
             */
            double c = optimalValues[k];
            for (int i = 0; i < nAtoms; i++) {
                for (int j = 0; j < 3; j++) {
                    inducedDipole[0][i][j] += c * predictorInducedDipole[mode][index][i][j];
                    inducedDipoleCR[0][i][j] += c * predictorInducedDipoleCR[mode][index][i][j];
                }
            }
            index++;
            if (index >= predictorOrder) {
                index = 0;
            }
        }
    } catch (Exception e) {
        logger.log(Level.WARNING, " Exception computing predictor coefficients", e);

    }
}

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