Package org.openscience.cdk.smsd.helper

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 Summary

Constructors

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

Method Summary

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

Methods inherited from class java.lang.Object

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

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.