Package com.actelion.research.chem.phesa
Class AtomicGaussian
- java.lang.Object
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- com.actelion.research.chem.phesa.Gaussian3D
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- com.actelion.research.chem.phesa.AtomicGaussian
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public class AtomicGaussian extends Gaussian3D
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Field Summary
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Fields inherited from class com.actelion.research.chem.phesa.Gaussian3D
alpha, atomicNo, atomId, center, coeff, DIST_CUTOFF, volume, weight
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Constructor Summary
Constructors Constructor Description AtomicGaussian(int atomId, int atomicNo, Coordinates center)
AtomicGaussian(AtomicGaussian original)
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description double
calculateHeight()
double
calculateWidth()
void
decode(java.lang.String string64)
java.lang.String
encode()
static AtomicGaussian
fromString(java.lang.String encodedGaussian)
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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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Constructor Detail
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AtomicGaussian
public AtomicGaussian(int atomId, int atomicNo, Coordinates center)
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AtomicGaussian
public AtomicGaussian(AtomicGaussian original)
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Method Detail
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fromString
public static AtomicGaussian fromString(java.lang.String encodedGaussian)
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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)
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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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