Package com.actelion.research.chem.forcefield.mmff.type

Class Torsion

  • public final class Torsion
extends java.lang.Object
    The torsion type class provides a static function for getting the torsion type of a torsion angle.

    • Constructor Summary

      Constructors 
      Constructor Description
      Torsion()  

    • Method Summary

      All Methods Static Methods Concrete Methods 
      Modifier and Type Method Description
      static int getType​(Tables table, MMFFMolecule mol, int a1, int a2, int a3, int a4)
      Returns the torsion type of a torsion angle.
      static int inRingOfSize​(MMFFMolecule mol, int a1, int a2, int a3, int a4)
      Checks and returns the minimum ring size that a torsion is contained in.

      • Methods inherited from class java.lang.Object

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

    • Constructor Detail

      • Torsion

        public Torsion()

    • Method Detail

      • getType

        public static int getType​(Tables table,
                          MMFFMolecule mol,
                          int a1,
                          int a2,
                          int a3,
                          int a4)
        Returns the torsion type of a torsion angle.
        Parameters:
        mol - The molecule that the atoms are in.
        a1 - Atom 1.
        a2 - Atom 2.
        a3 - Atom 3.
        a4 - Atom 4.
        Returns:
        The torsion type (combined tortype and secondary tortype).

      • inRingOfSize

        public static int inRingOfSize​(MMFFMolecule mol,
                               int a1,
                               int a2,
                               int a3,
                               int a4)
        Checks and returns the minimum ring size that a torsion is contained in. Only checks rings of size 4 and 5.
        Parameters:
        mol - The molecule that the atoms are in.
        a1 - Atom 1.
        a2 - Atom 2.
        a3 - Atom 3.
        a4 - Atom 4.