cct.modelling
Class AngleBendEnergy

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

public class AngleBendEnergy
extends java.lang.Object

Title:

Description:

Copyright: Copyright (c) 2006

Company: ANU


Method Summary
static double angleBendEnergy(MoleculeInterface molec, java.lang.Object[] AngleBendInteractions)
           
static double angleBendEnergy(MoleculeInterface molec, java.lang.Object[] AngleBendInteractions, vPoint3f[] Gradients)
           
static double HarmonicBendEnergy(MoleculeInterface molec, AngleBendsArray angles)
          Calculates harmonic angle bend energy
static double HarmonicBendEnergyAnalysis(MoleculeInterface molec, AngleBendsArray angles, float threshold)
           
static double HarmonicStretchEnergy(MoleculeInterface molec, AngleBendsArray angles, vPoint3f[] Gradients)
          Calculates Bond stretch energy with gradients
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Method Detail

angleBendEnergy

public static double angleBendEnergy(MoleculeInterface molec,
                                     java.lang.Object[] AngleBendInteractions)

angleBendEnergy

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

HarmonicBendEnergy

public static double HarmonicBendEnergy(MoleculeInterface molec,
                                        AngleBendsArray angles)
Calculates harmonic angle bend energy

Parameters:
molec - MoleculeInterface
angles - AngleBendsArray
Returns:
double

HarmonicBendEnergyAnalysis

public static double HarmonicBendEnergyAnalysis(MoleculeInterface molec,
                                                AngleBendsArray angles,
                                                float threshold)

HarmonicStretchEnergy

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

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