Class StatisticalTorsionTerm
- java.lang.Object
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- com.actelion.research.chem.conf.torsionstrain.StatisticalTorsionTerm
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- All Implemented Interfaces:
PotentialEnergyTerm
public class StatisticalTorsionTerm extends java.lang.Object implements PotentialEnergyTerm
Represents a torsion potential as a function of the angle, derived from statistical torsion distributions from the COD/CSD The dihedral angle is defined by a atom sequence of 4 atoms. If a core atom is sp3 hybridized and has two neighbours of the same symmetry rank, then the torsion angle has to be defined by a virtual atom, occupying the position of the hypothetical third atom
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Field Summary
Fields Modifier and Type Field Description double
rik2
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description static StatisticalTorsionTerm
create(Conformer conf, int[] atoms, java.lang.String torsionID)
static void
getCartesianTorsionGradient(int[] atoms, Conformer conf, double[] gradient, double dEdPhi, Coordinates[] coords, int[][] rearAtoms)
double
getFGValue(double[] gradient)
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Method Detail
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create
public static StatisticalTorsionTerm create(Conformer conf, int[] atoms, java.lang.String torsionID)
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getCartesianTorsionGradient
public static void getCartesianTorsionGradient(int[] atoms, Conformer conf, double[] gradient, double dEdPhi, Coordinates[] coords, int[][] rearAtoms)
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getFGValue
public final double getFGValue(double[] gradient)
- Specified by:
getFGValue
in interfacePotentialEnergyTerm
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