cct.modelling
Class BondStretchEnergy

java.lang.Object
  extended by cct.modelling.BondStretchEnergy

public class BondStretchEnergy
extends java.lang.Object

Title:

Description:

Copyright: Copyright (c) 2006

Company: ANU


Method Summary
static double bondStretchEnergy(MoleculeInterface molec, java.lang.Object[] BondStretchInteractions)
           
static double bondStretchEnergy(MoleculeInterface molec, java.lang.Object[] BondStretchInteractions, vPoint3f[] Gradients)
           
static double HarmonicStretchEnergy(MoleculeInterface molec, BondStretchPairs bondPairs)
          Calculates Bond stretch energy without gradients
static double HarmonicStretchEnergy(MoleculeInterface molec, BondStretchPairs bondPairs, vPoint3f[] Gradients)
          Calculates Bond stretch energy with gradients
static double HarmonicStretchEnergyAnalysis(MoleculeInterface molec, BondStretchPairs bondPairs, float threshold)
           
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Method Detail

bondStretchEnergy

public static double bondStretchEnergy(MoleculeInterface molec,
                                       java.lang.Object[] BondStretchInteractions)

bondStretchEnergy

public static double bondStretchEnergy(MoleculeInterface molec,
                                       java.lang.Object[] BondStretchInteractions,
                                       vPoint3f[] Gradients)

HarmonicStretchEnergy

public static double HarmonicStretchEnergy(MoleculeInterface molec,
                                           BondStretchPairs bondPairs)
Calculates Bond stretch energy without gradients

Parameters:
molec - MoleculeInterface - molecule
bondPairs - BondStretchPairs - bond stretch parameters
Returns:
double - Energy

HarmonicStretchEnergyAnalysis

public static double HarmonicStretchEnergyAnalysis(MoleculeInterface molec,
                                                   BondStretchPairs bondPairs,
                                                   float threshold)

HarmonicStretchEnergy

public static double HarmonicStretchEnergy(MoleculeInterface molec,
                                           BondStretchPairs bondPairs,
                                           vPoint3f[] Gradients)
Calculates Bond stretch energy with gradients

Parameters:
molec - MoleculeInterface
bondPairs - BondStretchPairs
Gradients - vPoint3f[] - Final gradients
Returns:
double