Class BondEnergy

java.lang.Object
org.openscience.cdk.smsd.helper.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 Details

    • 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 Details

    • 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.