Class BondEnergy


  • @Deprecated
    public class BondEnergy
    extends Object
    Deprecated.
    SMSD has been deprecated from the CDK with a newer, more recent version of SMSD is available at http://github.com/asad/smsd.
    Helper class defining the energy for a bond type. The bond type is defined as to element symbols and a bond order.
    Author:
    Syed Asad Rahman <asad@ebi.ac.uk>
    Source code:
    main
    Belongs to CDK module:
    smsd
    • Constructor Detail

      • BondEnergy

        public BondEnergy​(String symbol1,
                          String symbol2,
                          IBond.Order order,
                          int energy)
        Deprecated.
        Creates a new bond energy for the given elements and bond order.
        Parameters:
        symbol1 - element symbol for the first atom
        symbol2 - element symbol for the second atom
        order - bond order
        energy - energy for this bond type
    • Method Detail

      • getSymbolFirstAtom

        public String getSymbolFirstAtom()
        Deprecated.
        Returns the element symbol of the first atom.
        Returns:
        the element symbol as String
      • getSymbolSecondAtom

        public String getSymbolSecondAtom()
        Deprecated.
        Returns the element symbol of the second atom.
        Returns:
        the element symbol as String
      • getBondOrder

        public IBond.Order getBondOrder()
        Deprecated.
        Returns the bond order for this bond type energy.
        Returns:
        the bond order of the bond type as IBond.Order
      • getEnergy

        public int getEnergy()
        Deprecated.
        Returns the energy for this bond type.
        Returns:
        the bond energy as integer.
      • matches

        public boolean matches​(IBond bond)
        Deprecated.