Package com.actelion.research.chem.phesa
Class Gaussian3D
- java.lang.Object
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- com.actelion.research.chem.phesa.Gaussian3D
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- Direct Known Subclasses:
AtomicGaussian
,PPGaussian
,VolumeGaussian
public abstract class Gaussian3D extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description protected double
alpha
protected int
atomicNo
protected int
atomId
protected Coordinates
center
protected double
coeff
static double
DIST_CUTOFF
protected double
volume
protected double
weight
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Constructor Summary
Constructors Constructor Description Gaussian3D()
Gaussian3D(int atomId, int atomicNo, Coordinates center, double weight)
Gaussian3D(Gaussian3D original)
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Method Summary
All Methods Instance Methods Abstract Methods Concrete Methods Modifier and Type Method Description abstract double
calculateHeight()
double
calculateVolume()
abstract double
calculateWidth()
abstract java.lang.String
encode()
int
getAtomicNo()
int
getAtomId()
Coordinates
getCenter()
double
getHeight()
double
getVolume()
double
getVolumeOverlap(Gaussian3D g2)
double
getVolumeOverlap(Gaussian3D g2, double distCutoff)
double
getVolumeOverlap(Gaussian3D g2, Coordinates c2, double distCutoff)
double
getWeight()
double
getWidth()
void
setAtomicNo(int atomicNo)
void
setAtomId(int atomId)
void
setCenter(Coordinates center)
void
setHeight(double height)
void
setWeight(double weight)
void
transform(Transformation transform)
void
updateAtomIndeces(int[] map)
void
updateCoordinates(Coordinates[] coords)
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Field Detail
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DIST_CUTOFF
public static final double DIST_CUTOFF
- See Also:
- Constant Field Values
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atomId
protected int atomId
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atomicNo
protected int atomicNo
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center
protected Coordinates center
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coeff
protected double coeff
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alpha
protected double alpha
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volume
protected double volume
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weight
protected double weight
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Constructor Detail
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Gaussian3D
public Gaussian3D(int atomId, int atomicNo, Coordinates center, double weight)
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Gaussian3D
public Gaussian3D(Gaussian3D original)
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Gaussian3D
public Gaussian3D()
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Method Detail
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calculateHeight
public abstract double calculateHeight()
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calculateWidth
public abstract double calculateWidth()
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calculateVolume
public double calculateVolume()
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getHeight
public double getHeight()
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setHeight
public void setHeight(double height)
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getWidth
public double getWidth()
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getVolume
public double getVolume()
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getCenter
public Coordinates getCenter()
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setCenter
public void setCenter(Coordinates center)
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getAtomicNo
public int getAtomicNo()
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setAtomicNo
public void setAtomicNo(int atomicNo)
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getAtomId
public int getAtomId()
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setAtomId
public void setAtomId(int atomId)
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getWeight
public double getWeight()
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setWeight
public void setWeight(double weight)
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transform
public void transform(Transformation transform)
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getVolumeOverlap
public final double getVolumeOverlap(Gaussian3D g2, Coordinates c2, double distCutoff)
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getVolumeOverlap
public final double getVolumeOverlap(Gaussian3D g2)
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getVolumeOverlap
public final double getVolumeOverlap(Gaussian3D g2, double distCutoff)
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updateCoordinates
public void updateCoordinates(Coordinates[] coords)
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updateAtomIndeces
public void updateAtomIndeces(int[] map)
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encode
public abstract java.lang.String encode()
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