Package com.actelion.research.chem.docking.scoring.chemscore

Class HBTerm

java.lang.Object

com.actelion.research.chem.docking.scoring.chemscore.HBTerm

All Implemented Interfaces:

PotentialEnergyTerm

public class HBTerm
extends java.lang.Object
implements PotentialEnergyTerm

Method Summary

Modifier and Type	Method	Description
static HBTerm	create(Conformer receptor, Conformer ligand, int acceptor, int donor, int hydrogen, boolean isLigAtomAcceptor, boolean isLigAtomDonor, int[] acceptorNeighbours, double scale)
double	getFGValue(double[] gradient)

Methods inherited from class java.lang.Object

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

Method Detail

create

public static HBTerm create(Conformer receptor,
                            Conformer ligand,
                            int acceptor,
                            int donor,
                            int hydrogen,
                            boolean isLigAtomAcceptor,
                            boolean isLigAtomDonor,
                            int[] acceptorNeighbours,
                            double scale)

getFGValue

public double getFGValue(double[] gradient)

Specified by:

getFGValue in interface PotentialEnergyTerm