org.openscience.cdk.smsd.helper

Class BondEnergy

java.lang.Object

org.openscience.cdk.smsd.helper.BondEnergy

@TestClass(value="org.openscience.cdk.smsd.helper.BondEnergyTest")
public class BondEnergy
extends Object

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

Constructor Summary

Constructors

Constructor and Description
BondEnergy(String symbol1, String symbol2, IBond.Order order, int energy) Creates a new bond energy for the given elements and bond order.

Method Summary

Methods

Modifier and Type	Method and Description
IBond.Order	getBondOrder() Returns the bond order for this bond type energy.
int	getEnergy() Returns the energy for this bond type.
String	getSymbolFirstAtom() Returns the element symbol of the first atom.
String	getSymbolSecondAtom() Returns the element symbol of the second atom.
boolean	matches(IBond bond)

Methods inherited from class java.lang.Object

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

Constructor Detail

BondEnergy

@TestMethod(value="BondEnergyTest")
public BondEnergy(String symbol1,
                          String symbol2,
                          IBond.Order order,
                          int energy)

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

@TestMethod(value="testGetSymbolFirstAtom")
public String getSymbolFirstAtom()

Returns the element symbol of the first atom.

Returns:

the element symbol as String

getSymbolSecondAtom

@TestMethod(value="testGetSymbolSecondAtom")
public String getSymbolSecondAtom()

Returns the element symbol of the second atom.

Returns:

the element symbol as String

getBondOrder

@TestMethod(value="testGetBondOrder")
public IBond.Order getBondOrder()

Returns the bond order for this bond type energy.

Returns:

the bond order of the bond type as IBond.Order

getEnergy

@TestMethod(value="testGetEnergy")
public int getEnergy()

Returns the energy for this bond type.

Returns:

the bond energy as integer.

matches

public boolean matches(IBond bond)