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Public Member Functions | Package Attributes

org::openscience::cdk::modeling::forcefield::Torsions Class Reference

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List of all members.

Public Member Functions

double functionMMFF94SumET (GVector coords3d)
GVector get2ndOrderErrorApproximateGradientMMFF94SumET ()
GMatrix get2ndOrderErrorApproximateHessianMMFF94SumET ()
GVector get5thOrderErrorApproximateGradientMMFF94SumET ()
GVector getGradientMMFF94SumET ()
GMatrix getHessianMMFF94SumET ()
void set2ndOrderErrorApproximateGradientMMFF94SumET (GVector coord3d)
void set2ndOrderErrorApproximateHessianMMFF94SumET (GVector coord3d)
void set5thOrderApproximateGradientMMFF94SumET (GVector coord3d)
void setGradientMMFF94SumET (GVector coords3d)
void setHessianMMFF94SumET (GVector coords3d)
void setMMFF94TorsionsParameters (IAtomContainer molecule, Map parameterSet) throws Exception
void setPhi (GVector coords3d)
 Torsions ()

Package Attributes

IAtom[] atomInBond = null
IBond[] bond = null
IBond[] bondConnectedAfter = null
IBond[] bondConnectedBefore = null
boolean[] changeAtomCoordinates = null
int changedCoordinates
GVector dPhi = new GVector(3)
double[] forHessian = null
double[] forOrder2ndErrorApproximateHessian = null
String functionShape = " Torsions "
GVector gradientMMFF94SumET = new GVector(3)
GMatrix hessianMMFF94SumET = null
double mmff94SumET = 0
GVector moleculeCurrentCoordinates = null
GVector order2ndErrorApproximateGradientMMFF94SumET = new GVector(3)
GMatrix order2ndErrorApproximateHessianMMFF94SumET = null
GVector order5thErrorApproximateGradientMMFF94SumET = new GVector(3)
double[] phi = null
double sigma = Math.pow(0.000000000000001,0.33)
int[][] torsionAtomPosition = null
int torsionNumber = 0
double[] v1 = null
double[] v2 = null
double[] v3 = null
GVector xminusSigma = null
GVector xplusSigma = null

Detailed Description

Torsions calculator for the potential energy function. Include function and derivatives.

Author:
vlabarta .created March 2, 2005 .module forcefield .githash

Definition at line 46 of file Torsions.java.


The documentation for this class was generated from the following file:

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