Package com.actelion.research.chem.phesa
Class VolumeGaussian
- java.lang.Object
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- com.actelion.research.chem.phesa.Gaussian3D
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- com.actelion.research.chem.phesa.VolumeGaussian
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public class VolumeGaussian extends Gaussian3D
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Constructor Summary
Constructors Constructor Description VolumeGaussian(int atomId, int atomicNo, Coordinates center, Coordinates shiftVector, int role)
VolumeGaussian(VolumeGaussian original)
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description void
addShift(Coordinates shift)
double
calculateHeight()
double
calculateWidth()
void
decode(java.lang.String string64, StereoMolecule mol)
java.lang.String
encode()
static VolumeGaussian
fromString(java.lang.String encodedGaussian, StereoMolecule mol)
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)
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Methods inherited from class com.actelion.research.chem.phesa.Gaussian3D
calculateVolume, getAtomicNo, getAtomId, getCenter, getHeight, getVolume, getVolumeOverlap, getVolumeOverlap, getVolumeOverlap, getWeight, getWidth, setAtomicNo, setAtomId, setCenter, setHeight, setWeight, transform, updateAtomIndeces, updateCoordinates
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Field Detail
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INCLUSION
public static final int INCLUSION
- See Also:
- Constant Field Values
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EXCLUSION
public static final int EXCLUSION
- See Also:
- Constant Field Values
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Constructor Detail
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VolumeGaussian
public VolumeGaussian(int atomId, int atomicNo, Coordinates center, Coordinates shiftVector, int role)
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VolumeGaussian
public VolumeGaussian(VolumeGaussian original)
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Method Detail
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fromString
public static VolumeGaussian fromString(java.lang.String encodedGaussian, StereoMolecule mol)
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encode
public java.lang.String encode()
- Specified by:
encode
in classGaussian3D
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decode
public void decode(java.lang.String string64, StereoMolecule mol)
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calculateHeight
public double calculateHeight()
- Specified by:
calculateHeight
in classGaussian3D
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calculateWidth
public double calculateWidth()
- Specified by:
calculateWidth
in classGaussian3D
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updateCoordinates
public void updateCoordinates(StereoMolecule mol)
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updateCoordinates
public void updateCoordinates(Conformer conf)
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setShiftVector
public void setShiftVector(Coordinates shift)
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getShiftVector
public Coordinates getShiftVector()
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addShift
public void addShift(Coordinates shift)
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translateRef
public void translateRef(Coordinates trans)
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rotateShift
public void rotateShift(Matrix rotMat)
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getReferenceVector
public Coordinates getReferenceVector()
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setReferenceVector
public void setReferenceVector(Coordinates referenceVector)
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getRole
public int getRole()
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