Class VanDerWaals

  • All Implemented Interfaces:
    Searchable

    public final class VanDerWaals
    extends java.lang.Object
    implements Searchable
    • Field Summary

      Fields 
      Modifier and Type Field Description
      double b  
      double beta  
      double daeps  
      double darad  
      double power  
    • Constructor Summary

      Constructors 
      Constructor Description
      VanDerWaals​(Tables t, java.lang.String csvpath)  
    • Method Summary

      All Methods Instance Methods Concrete Methods 
      Modifier and Type Method Description
      double a_i​(int type)
      Returns 'A-i' from the table.
      double alpha_i​(int type)
      Returns 'alpha-i' from the table.
      char da​(int type)
      Returns 'DA' from the table.
      double g_i​(int type)
      Returns 'G-i' from the table.
      int get​(int row, int col)
      This should get an integer value given a column and row.
      int length()
      This function should return the total number of rows in a searchable table.
      double n_i​(int type)
      Returns 'N-i' from the table.
      double r_star​(int type)
      Returns 'R*' which is derived from the table.
      • Methods inherited from class java.lang.Object

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

      • VanDerWaals

        public VanDerWaals​(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.
      • alpha_i

        public double alpha_i​(int type)
        Returns 'alpha-i' from the table.
        Parameters:
        type - The MMFF atom type.
        Returns:
        alpha-i.
      • n_i

        public double n_i​(int type)
        Returns 'N-i' from the table.
        Parameters:
        type - The MMFF atom type.
        Returns:
        N-i.
      • a_i

        public double a_i​(int type)
        Returns 'A-i' from the table.
        Parameters:
        type - The MMFF atom type.
        Returns:
        A-i.
      • g_i

        public double g_i​(int type)
        Returns 'G-i' from the table.
        Parameters:
        type - The MMFF atom type.
        Returns:
        G-i.
      • da

        public char da​(int type)
        Returns 'DA' from the table.
        Parameters:
        type - The MMFF atom type.
        Returns:
        DA.
      • r_star

        public double r_star​(int type)
        Returns 'R*' which is derived from the table.
        Parameters:
        type - The MMFF atom type.
        Returns:
        R*.