org.openscience.cdk.charges

Class StabilizationCharges

java.lang.Object

org.openscience.cdk.charges.StabilizationCharges

@TestClass(value="org.openscience.cdk.charges.StabilizationChargesTest")
public class StabilizationCharges
extends Object

The stabilization of the positive and the negative charge obtained (e.g in the polar breaking of a bond) is calculated from the sigma- and lone pair-electronegativity values of the atoms that are in conjugation to the atoms obtaining the charges. Based on H. Saller Dissertation @cdk.cite{SallerH1895}.

Author:

Miguel Rojas Cherto

Keywords:

stabilization charge

Created on:

2008-104-31

Constructor Summary

Constructors

Constructor and Description
StabilizationCharges() Constructor for the StabilizationCharges object.

Method Summary

Methods

Modifier and Type	Method and Description
double	calculatePositive(IAtomContainer atomContainer, IAtom atom) calculate the stabilization of orbitals when they contain deficiency of charge.

Methods inherited from class java.lang.Object

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

Constructor Detail

StabilizationCharges

public StabilizationCharges()

Constructor for the StabilizationCharges object.

Method Detail

calculatePositive

@TestMethod(value="testCalculatePositive_IAtomContainer_IAtom")
public double calculatePositive(IAtomContainer atomContainer,
                                       IAtom atom)

calculate the stabilization of orbitals when they contain deficiency of charge.

Parameters:

atomContainer - the molecule to be considered

atom - IAtom for which effective atom StabilizationCharges factor should be calculated

Returns:

stabilizationValue