Package com.actelion.research.chem.phesa.pharmacophore

Class SimplePPGaussian

java.lang.Object

com.actelion.research.chem.phesa.Gaussian3D

com.actelion.research.chem.phesa.pharmacophore.SimplePPGaussian

public class SimplePPGaussian
extends Gaussian3D

Differs from the PPGaussian by lacking a directionality vector and is not associated with a molecule Can be used to represent interaction sites in protein binding sites

Author:

joel

Field Summary

Fields inherited from class com.actelion.research.chem.phesa.Gaussian3D

alpha, atomicNo, atomId, center, coeff, DIST_CUTOFF, volume, weight

Constructor Summary

Constructors

Constructor	Description
SimplePPGaussian(Coordinates center, IPharmacophorePoint.Functionality functionality)
SimplePPGaussian(java.lang.String encodedGaussian)

Method Summary

Modifier and Type	Method	Description
double	calculateHeight()
double	calculateWidth()
java.lang.String	encode()
IPharmacophorePoint.Functionality	getFunctionality()

Methods inherited from class com.actelion.research.chem.phesa.Gaussian3D

calculateVolume, getAtomicNo, getAtomId, getCenter, getHeight, getRotatedCenter, getVolume, getVolumeOverlap, getVolumeOverlap, getVolumeOverlap, getWeight, getWidth, setAtomicNo, setAtomId, setCenter, setHeight, setWeight, updateAtomIndeces, updateCoordinates, updateCoordinates

Methods inherited from class java.lang.Object

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

Constructor Detail

SimplePPGaussian

public SimplePPGaussian(java.lang.String encodedGaussian)

SimplePPGaussian

public SimplePPGaussian(Coordinates center,
                        IPharmacophorePoint.Functionality functionality)

Method Detail

calculateHeight

public double calculateHeight()

Specified by:

calculateHeight in class Gaussian3D

calculateWidth

public double calculateWidth()

Specified by:

calculateWidth in class Gaussian3D

encode

public java.lang.String encode()

Specified by:

encode in class Gaussian3D

getFunctionality

public IPharmacophorePoint.Functionality getFunctionality()