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

Class IdoScore

java.lang.Object

com.actelion.research.chem.docking.scoring.AbstractScoringEngine

com.actelion.research.chem.docking.scoring.IdoScore

public class IdoScore
extends AbstractScoringEngine

Field Summary

Fields inherited from class com.actelion.research.chem.docking.scoring.AbstractScoringEngine

bindingSiteAtoms, candidatePose, constraints, grid, receptorConf

Constructor Summary

Constructors

Constructor	Description
IdoScore(StereoMolecule receptor, java.util.Set<java.lang.Integer> bindingSiteAtoms, int[] receptorAtomTypes, MoleculeGrid grid)

Method Summary

Modifier and Type	Method	Description
double	getFGValue(double[] gradient)
double	getScore()
double	getStrain(double[] gradient)
void	init(LigandPose candidatePose, double e0)
void	updateState()

Methods inherited from class com.actelion.research.chem.docking.scoring.AbstractScoringEngine

addConstraint, getBumpTerm, getCandidatePose, getReceptorConf

Methods inherited from class java.lang.Object

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

Constructor Detail

IdoScore

public IdoScore(StereoMolecule receptor,
                java.util.Set<java.lang.Integer> bindingSiteAtoms,
                int[] receptorAtomTypes,
                MoleculeGrid grid)

Method Detail

init

public void init(LigandPose candidatePose,
                 double e0)

Specified by:

init in class AbstractScoringEngine

getStrain

public double getStrain(double[] gradient)

getFGValue

public double getFGValue(double[] gradient)

Specified by:

getFGValue in class AbstractScoringEngine

updateState

public void updateState()

Specified by:

updateState in class AbstractScoringEngine

getScore

public double getScore()

Specified by:

getScore in class AbstractScoringEngine