Package com.actelion.research.chem.conf
Class BondAngleSet
- java.lang.Object
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- com.actelion.research.chem.conf.BondAngleSet
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public class BondAngleSet extends java.lang.Object
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Constructor Summary
Constructors Constructor Description BondAngleSet(StereoMolecule mol, BondLengthSet set)
Calculates and caches a list of bond angle estimates for any two neighbours of any atom of the molecule.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description float
getAngle(int atom, int conn1, int conn2)
Returns the preferred angle between to three atoms in a row as positive value <= pi.float
getConnAngle(int atom, int i1, int i2)
Returns the preferred angle between to three atoms in a row as positive value <= pi.
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Constructor Detail
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BondAngleSet
public BondAngleSet(StereoMolecule mol, BondLengthSet set)
Calculates and caches a list of bond angle estimates for any two neighbours of any atom of the molecule. Internally it requires a valid BondLengthSet of this molecule, which can be passed if there is already one available. Otherwise, one is created internally.- Parameters:
mol
-set
- null or a valid BondLengthSet of the molecule
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Method Detail
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getAngle
public float getAngle(int atom, int conn1, int conn2)
Returns the preferred angle between to three atoms in a row as positive value <= pi.- Parameters:
atom
- central atomconn1
- one neighbour atomconn2
- other neighbour atom- Returns:
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getConnAngle
public float getConnAngle(int atom, int i1, int i2)
Returns the preferred angle between to three atoms in a row as positive value <= pi.- Parameters:
atom
- central atomi1
- index of neighbour atomi2
- index of neighbour atom- Returns:
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