Class 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

      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.
      • 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: