meshi.energy.pairwiseNonBondedTerms.atomicPairwisePMFSumma
Class CoefficientsMatrixForAtomPairSpline

java.lang.Object
  meshi.energy.pairwiseNonBondedTerms.atomicPairwisePMFSumma.CoefficientsMatrixForAtomPairSpline

public class CoefficientsMatrixForAtomPairSpline
extends java.lang.Object

Coefficients matrix for a single atom pair spline.

Field Summary

double[]	bins
double[][]	coefs
java.lang.String	name

Constructor Summary

CoefficientsMatrixForAtomPairSpline(double[] bins, int numBins, java.lang.String name)
Creates new coefficients matrix.

Method Summary

double[]	evaluate(double x) Calculate value of polynomial spline and first derivative for given distance value.
void	printAllCoefficients() Print all coefficients to screen.

Methods inherited from class java.lang.Object

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

Field Detail

bins

public double[] bins

coefs

public double[][] coefs

name

public final java.lang.String name

Constructor Detail

CoefficientsMatrixForAtomPairSpline

public CoefficientsMatrixForAtomPairSpline(double[] bins,
                                           int numBins,
                                           java.lang.String name)

Creates new coefficients matrix. We assume each break has four coefficients.

Method Detail

evaluate

public double[] evaluate(double x)

Calculate value of polynomial spline and first derivative for given distance value.

printAllCoefficients

public void printAllCoefficients()

Print all coefficients to screen.