Class ChargePoint
- java.lang.Object
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- com.actelion.research.chem.phesa.pharmacophore.pp.ChargePoint
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- All Implemented Interfaces:
IPharmacophorePoint
public class ChargePoint extends java.lang.Object implements IPharmacophorePoint
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Nested Class Summary
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Nested classes/interfaces inherited from interface com.actelion.research.chem.phesa.pharmacophore.pp.IPharmacophorePoint
IPharmacophorePoint.Functionality
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Constructor Summary
Constructors Constructor Description ChargePoint(ChargePoint cP)
ChargePoint(StereoMolecule mol, int a, java.util.List<java.lang.Integer> neighbours, int charge)
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Method Summary
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Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
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Methods inherited from interface com.actelion.research.chem.phesa.pharmacophore.pp.IPharmacophorePoint
applyTransformation
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Constructor Detail
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ChargePoint
public ChargePoint(StereoMolecule mol, int a, java.util.List<java.lang.Integer> neighbours, int charge)
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ChargePoint
public ChargePoint(ChargePoint cP)
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Method Detail
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getCenter
public Coordinates getCenter()
- Specified by:
getCenter
in interfaceIPharmacophorePoint
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updateCoordinates
public void updateCoordinates(Coordinates[] coords)
- Specified by:
updateCoordinates
in interfaceIPharmacophorePoint
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getDirectionality
public Coordinates getDirectionality()
- Specified by:
getDirectionality
in interfaceIPharmacophorePoint
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getRotatedDirectionality
public Coordinates getRotatedDirectionality(double[][] rotMatrix, double scaleFactor)
- Specified by:
getRotatedDirectionality
in interfaceIPharmacophorePoint
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fromString
public static ChargePoint fromString(java.lang.String ppString, StereoMolecule mol)
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encode
public java.lang.String encode()
- Specified by:
encode
in interfaceIPharmacophorePoint
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getSimilarity
public double getSimilarity(IPharmacophorePoint pp)
- Specified by:
getSimilarity
in interfaceIPharmacophorePoint
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getCenterID
public int getCenterID()
- Specified by:
getCenterID
in interfaceIPharmacophorePoint
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setCenterID
public void setCenterID(int centerID)
- Specified by:
setCenterID
in interfaceIPharmacophorePoint
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setDirectionality
public void setDirectionality(Coordinates directionality)
- Specified by:
setDirectionality
in interfaceIPharmacophorePoint
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getCharge
public int getCharge()
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updateAtomIndeces
public void updateAtomIndeces(int[] map)
- Specified by:
updateAtomIndeces
in interfaceIPharmacophorePoint
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copyPharmacophorePoint
public IPharmacophorePoint copyPharmacophorePoint()
- Specified by:
copyPharmacophorePoint
in interfaceIPharmacophorePoint
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getDirectionalityDerivativeCartesian
public void getDirectionalityDerivativeCartesian(double[] grad, double[] v, Coordinates di, double sim)
- Specified by:
getDirectionalityDerivativeCartesian
in interfaceIPharmacophorePoint
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getVectorSimilarity
public double getVectorSimilarity(IPharmacophorePoint pp2, Coordinates directionalityMod)
- Specified by:
getVectorSimilarity
in interfaceIPharmacophorePoint
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getVectorSimilarity
public double getVectorSimilarity(IPharmacophorePoint pp2)
- Specified by:
getVectorSimilarity
in interfaceIPharmacophorePoint
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getFunctionalityIndex
public int getFunctionalityIndex()
- Specified by:
getFunctionalityIndex
in interfaceIPharmacophorePoint
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getChargeAtom
public int getChargeAtom()
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setChargeAtom
public void setChargeAtom(int chargeAtom)
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getNeighbours
public java.util.List<java.lang.Integer> getNeighbours()
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setNeighbours
public void setNeighbours(java.util.List<java.lang.Integer> neighbours)
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