Package com.actelion.research.chem.phesa

Class VolumeGaussian

java.lang.Object

com.actelion.research.chem.phesa.Gaussian3D

com.actelion.research.chem.phesa.VolumeGaussian

public class VolumeGaussian
extends Gaussian3D

Field Summary

Fields

Modifier and Type	Field	Description
static int	EXCLUSION
static int	INCLUSION

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

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

Constructor Summary

Constructors

Constructor	Description
VolumeGaussian(int atomId, int atomicNo, Coordinates center, Coordinates shiftVector, int role)
VolumeGaussian(VolumeGaussian original)

Method Summary

Modifier and Type	Method	Description
void	addShift(Coordinates shift)
double	calculateHeight()
double	calculateWidth()
void	decode(java.lang.String string64)
java.lang.String	encode()
static VolumeGaussian	fromString(java.lang.String encodedGaussian)
Coordinates	getReferenceVector()
int	getRole()
Coordinates	getShiftVector()
void	rotateShift(Matrix rotMat)
void	setReferenceVector(Coordinates referenceVector)
void	setShiftVector(Coordinates shift)
void	translateRef(Coordinates trans)
void	updateCoordinates(Conformer conf)
void	updateCoordinates(StereoMolecule mol)

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

Methods inherited from class java.lang.Object

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

Field Detail

INCLUSION

public static final int INCLUSION

See Also:

Constant Field Values

EXCLUSION

public static final int EXCLUSION

See Also:

Constant Field Values

Constructor Detail

VolumeGaussian

public VolumeGaussian(int atomId,
                      int atomicNo,
                      Coordinates center,
                      Coordinates shiftVector,
                      int role)

VolumeGaussian

public VolumeGaussian(VolumeGaussian original)

Method Detail

fromString

public static VolumeGaussian fromString(java.lang.String encodedGaussian)

encode

public java.lang.String encode()

Specified by:

encode in class Gaussian3D

decode

public void decode(java.lang.String string64)

calculateHeight

public double calculateHeight()

Specified by:

calculateHeight in class Gaussian3D

calculateWidth

public double calculateWidth()

Specified by:

calculateWidth in class Gaussian3D

updateCoordinates

public void updateCoordinates(StereoMolecule mol)

Overrides:

updateCoordinates in class Gaussian3D

updateCoordinates

public void updateCoordinates(Conformer conf)

Overrides:

updateCoordinates in class Gaussian3D

setShiftVector

public void setShiftVector(Coordinates shift)

getShiftVector

public Coordinates getShiftVector()

addShift

public void addShift(Coordinates shift)

translateRef

public void translateRef(Coordinates trans)

rotateShift

public void rotateShift(Matrix rotMat)

getReferenceVector

public Coordinates getReferenceVector()

setReferenceVector

public void setReferenceVector(Coordinates referenceVector)

getRole

public int getRole()