Class Bndk

  • All Implemented Interfaces:
    Searchable

    public final class Bndk
    extends java.lang.Object
    implements Searchable
    Bndk table, corresponds to the MMFFBNDK.PAR parameters table provided in the MMFF literature. This table provides parameters used in the empirical rules for bond-stretching force constants.
    • Constructor Summary

      Constructors 
      Constructor Description
      Bndk​(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.
      double kb​(int index)
      Returns 'kb' the force constant at a given index in the Bndk table.
      int length()
      This function should return the total number of rows in a searchable table.
      double r0​(int index)
      Returns 'r0' the ideal bond length at a given index in the Bndk table.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Bndk

        public Bndk​(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.
      • r0

        public double r0​(int index)
        Returns 'r0' the ideal bond length at a given index in the Bndk table.
        Parameters:
        index - The index of the desired row.
        Returns:
        The value of 'r0' at index.
      • kb

        public double kb​(int index)
        Returns 'kb' the force constant at a given index in the Bndk table.
        Parameters:
        index - The index of the desired row.
        Returns:
        The value of 'kb' at index.