Class ChargePoint
- java.lang.Object
-
- com.actelion.research.chem.phesa.pharmacophore.ChargePoint
-
- All Implemented Interfaces:
IPharmacophorePoint
public class ChargePoint extends java.lang.Object implements IPharmacophorePoint
-
-
Nested Class Summary
-
Nested classes/interfaces inherited from interface com.actelion.research.chem.phesa.pharmacophore.IPharmacophorePoint
IPharmacophorePoint.Functionality
-
-
Constructor Summary
Constructors Constructor Description ChargePoint(ChargePoint cP)
ChargePoint(StereoMolecule mol, int a, java.util.List<java.lang.Integer> neighbours, int charge)
-
Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description IPharmacophorePoint
copyPharmacophorePoint()
java.lang.String
encode()
static ChargePoint
fromString(java.lang.String ppString, StereoMolecule mol)
Coordinates
getCenter()
int
getCenterID()
int
getCharge()
Coordinates
getDirectionality()
void
getDirectionalityDerivativeCartesian(double[] grad, double[] v, Coordinates di, double sim)
int
getFunctionalityIndex()
double
getSimilarity(IPharmacophorePoint pp)
double
getVectorSimilarity(IPharmacophorePoint pp2)
double
getVectorSimilarity(IPharmacophorePoint pp2, Coordinates directionalityMod)
void
setDirectionality(Coordinates directionality)
void
updateAtomIndeces(int[] map)
void
updateCoordinates(Conformer conf)
void
updateCoordinates(StereoMolecule mol)
-
-
-
Constructor Detail
-
ChargePoint
public ChargePoint(StereoMolecule mol, int a, java.util.List<java.lang.Integer> neighbours, int charge)
-
ChargePoint
public ChargePoint(ChargePoint cP)
-
-
Method Detail
-
getCenter
public Coordinates getCenter()
- Specified by:
getCenter
in interfaceIPharmacophorePoint
-
updateCoordinates
public void updateCoordinates(StereoMolecule mol)
- Specified by:
updateCoordinates
in interfaceIPharmacophorePoint
-
updateCoordinates
public void updateCoordinates(Conformer conf)
- Specified by:
updateCoordinates
in interfaceIPharmacophorePoint
-
getDirectionality
public Coordinates getDirectionality()
- Specified by:
getDirectionality
in interfaceIPharmacophorePoint
-
fromString
public static ChargePoint fromString(java.lang.String ppString, StereoMolecule mol)
-
encode
public java.lang.String encode()
- Specified by:
encode
in interfaceIPharmacophorePoint
-
getSimilarity
public double getSimilarity(IPharmacophorePoint pp)
- Specified by:
getSimilarity
in interfaceIPharmacophorePoint
-
getCenterID
public int getCenterID()
- Specified by:
getCenterID
in interfaceIPharmacophorePoint
-
setDirectionality
public void setDirectionality(Coordinates directionality)
- Specified by:
setDirectionality
in interfaceIPharmacophorePoint
-
getCharge
public int getCharge()
-
updateAtomIndeces
public void updateAtomIndeces(int[] map)
- Specified by:
updateAtomIndeces
in interfaceIPharmacophorePoint
-
copyPharmacophorePoint
public IPharmacophorePoint copyPharmacophorePoint()
- Specified by:
copyPharmacophorePoint
in interfaceIPharmacophorePoint
-
getDirectionalityDerivativeCartesian
public void getDirectionalityDerivativeCartesian(double[] grad, double[] v, Coordinates di, double sim)
- Specified by:
getDirectionalityDerivativeCartesian
in interfaceIPharmacophorePoint
-
getVectorSimilarity
public double getVectorSimilarity(IPharmacophorePoint pp2, Coordinates directionalityMod)
- Specified by:
getVectorSimilarity
in interfaceIPharmacophorePoint
-
getVectorSimilarity
public double getVectorSimilarity(IPharmacophorePoint pp2)
- Specified by:
getVectorSimilarity
in interfaceIPharmacophorePoint
-
getFunctionalityIndex
public int getFunctionalityIndex()
- Specified by:
getFunctionalityIndex
in interfaceIPharmacophorePoint
-
-