Package etomica.math.numerical

Class VirialOptimizer

java.lang.Object

etomica.math.numerical.VirialOptimizer

public class VirialOptimizer
extends java.lang.Object

Class to determine B9 value that best fit the simulation results after Pade Approximation [K/L]

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	VirialOptimizer.VirialParam

Field Summary

Fields

Modifier and Type	Field	Description
protected double	bGuess
protected double[]	bVirial
protected double[][]	bVirialFromFile
protected double	diff
protected double[]	pPade
protected double[][]	pSimData
protected double[]	rho

Constructor Summary

Constructors

Constructor	Description
VirialOptimizer(java.lang.String filenameP, java.lang.String filenameB)

Method Summary

Modifier and Type	Method	Description
void	calcpPade(int K, int L, double bGuess)
static void	main(java.lang.String[] args)
double	minimumScreening(int K, int L, double min, double max)
void	optimizeHigherbVirial(int K, int L, double minb, double maxb)

Methods inherited from class java.lang.Object

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

Field Detail

diff

protected double diff

bVirial

protected double[] bVirial

rho

protected double[] rho

pPade

protected double[] pPade

pSimData

protected double[][] pSimData

bVirialFromFile

protected double[][] bVirialFromFile

bGuess

protected double bGuess

Constructor Detail

VirialOptimizer

public VirialOptimizer(java.lang.String filenameP,
                       java.lang.String filenameB)

Method Detail

calcpPade

public void calcpPade(int K,
                      int L,
                      double bGuess)

minimumScreening

public double minimumScreening(int K,
                               int L,
                               double min,
                               double max)

optimizeHigherbVirial

public void optimizeHigherbVirial(int K,
                                  int L,
                                  double minb,
                                  double maxb)

main

public static void main(java.lang.String[] args)