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

Class Torsion

  • All Implemented Interfaces:
    Searchable
    public final class Torsion
extends java.lang.Object
implements Searchable

    • Nested Class Summary

      Nested Classes 
      Modifier and Type Class Description
      class  Torsion.Kb  

    • Constructor Summary

      Constructors 
      Constructor Description
      Torsion​(Tables t, java.lang.String csvpath)  

    • Method Summary

      All Methods Static Methods Instance Methods Concrete Methods 
      Modifier and Type Method Description
      Torsion.Kb get​(int index)  
      int get​(int row, int col)
      This should get an integer value given a column and row.
      Torsion.Kb getForceConstants​(MMFFMolecule mol, int a1, int a2, int a3, int a4)
      Gets the force constants associated with a torsion angle.
      int index​(int a1t, int a2t, int a3t, int a4t, int tort)
      Returns the index of a row for a given molecule and four connected atoms which form a torsion angle.
      int length()
      This function should return the total number of rows in a searchable table.
      static <T> T s​(T a, T b)  

      • Methods inherited from class java.lang.Object

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

    • Constructor Detail

      • Torsion

        public Torsion​(Tables t,
               java.lang.String csvpath)

    • Method Detail

      • get

        public int get​(int row,
               int col)
        Description copied from interface: Searchable
        This should get an integer value given a column and row. The binary search function only searches columns containing integers for a value.
        Specified by:
        get in interface Searchable
        Parameters:
        row - The row in the table.
        col - The column in the row to return.
        Returns:
        The value at 'col' in 'row'.

      • s

        public static <T> T s​(T a,
                      T b)

      • length

        public int length()
        Description copied from interface: Searchable
        This function should return the total number of rows in a searchable table. This is normally just the length of the array.
        Specified by:
        length in interface Searchable
        Returns:
        The number of elements that can be searched.

      • index

        public int index​(int a1t,
                 int a2t,
                 int a3t,
                 int a4t,
                 int tort)
        Returns the index of a row for a given molecule and four connected atoms which form a torsion angle.
        Parameters:
        a1t - Atom 1 type.
        a2t - Atom 2 type.
        a3t - Atom 3 type.
        a4t - Atom 4 type.
        tort - Torsion type.
        Returns:
        The index in the torsion table, or -1 if no suitable entry was found.

      • getForceConstants

        public Torsion.Kb getForceConstants​(MMFFMolecule mol,
                                    int a1,
                                    int a2,
                                    int a3,
                                    int a4)
        Gets the force constants associated with a torsion angle.