Package com.actelion.research.chem.conf

Class BondAngleSet

java.lang.Object

com.actelion.research.chem.conf.BondAngleSet

public class BondAngleSet
extends java.lang.Object

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.

Method Summary

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.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

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

Method Detail

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 atom

conn1 - one neighbour atom

conn2 - other neighbour atom

Returns:

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 atom

i1 - index of neighbour atom

i2 - index of neighbour atom

Returns: