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

Class Dfsb

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

    • Constructor Summary

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

    • Method Summary

      All Methods Instance Methods Concrete Methods 
      Modifier and Type Method Description
      int get​(int row, int col)
      This should get an integer value given a column and row.
      int index​(MMFFMolecule mol, int a1, int a2, int a3)
      Returns the index that a given set of three atoms have in the Dfsb table.
      double kb​(MMFFMolecule mol, int a1, int a2, int a3)
      Returns the equivalent 'kb' value for a given set of three atoms.
      int length()
      This function should return the total number of rows in a searchable table.

      • Methods inherited from class java.lang.Object

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

    • Constructor Detail

      • Dfsb

        public Dfsb​(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'.

      • 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​(MMFFMolecule mol,
                 int a1,
                 int a2,
                 int a3)
        Returns the index that a given set of three atoms have in the Dfsb table.
        Parameters:
        mol - The molecule containing the atoms.
        a1 - Atom 1.
        a2 - Atom 2.
        a3 - Atom 3.
        Returns:
        The row index in the table.

      • kb

        public double kb​(MMFFMolecule mol,
                 int a1,
                 int a2,
                 int a3)
        Returns the equivalent 'kb' value for a given set of three atoms.
        Parameters:
        mol - The molecule containing the atoms.
        a1 - Atom 1.
        a2 - Atom 2.
        a3 - Atom 3.
        Returns:
        Returns the 'kb' value or 0 if no entry was found.