Package org.openscience.cdk
Class Vibration
java.lang.Object
org.openscience.cdk.Vibration
A molecular vibration composed of a set of atom vectors.
The atom vectors represent forces acting on the atoms. They
are specified by double[3] arrays containing the components
of the vector.
- Author:
- Bradley A. Smith <yeldar@home.com>
- Source code:
- main
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionvoid
addAtomVector
(double[] atomVector) Adds a atom vector to the vibration.double[]
getAtomVector
(int index) Gets a atom vector at index given.int
Gets the number of atom vectors in the vibration.Iterator<double[]>
Returns an Enumeration of the atom vectors of this vibration.getLabel()
Gets the label identifying this vibration.void
Removes all atom vectors from this vibration.
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Constructor Details
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Vibration
Create a vibration identified by the label.- Parameters:
label
- identification for this vibration
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Method Details
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getLabel
Gets the label identifying this vibration.- Returns:
- label identifying this vibration
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addAtomVector
public void addAtomVector(double[] atomVector) Adds a atom vector to the vibration.- Parameters:
atomVector
- atom vector in double[3] array
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getAtomVector
public double[] getAtomVector(int index) Gets a atom vector at index given.- Parameters:
index
- number for the atom vector to be returned- Returns:
- atom vector in double[3] array
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getAtomVectorCount
public int getAtomVectorCount()Gets the number of atom vectors in the vibration.- Returns:
- number of atom vectors
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getAtomVectors
Returns an Enumeration of the atom vectors of this vibration.- Returns:
- an enumeration of the atom vectors of this vibration
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removeAtomVectors
public void removeAtomVectors()Removes all atom vectors from this vibration.
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