org.openscience.cdk.charges

Class PiElectronegativity

java.lang.Object

org.openscience.cdk.charges.PiElectronegativity

public class PiElectronegativity
extends Object

Calculation of the electronegativity of orbitals of a molecule by the method Gasteiger based on electronegativity is given by X = a + bq + c(q*q).

Author:

Miguel Rojas Cherto

Source code:

master

Belongs to CDK module:

charges

Keywords:

electronegativity

Created on:

2008-104-31

Constructor Summary

Constructors

Constructor and Description
PiElectronegativity() Constructor for the PiElectronegativity object.
PiElectronegativity(int maxIterations, int maxResonStruc) Constructor for the Electronegativity object.

Method Summary

Methods

Modifier and Type	Method and Description
double	calculatePiElectronegativity(IAtomContainer ac, IAtom atom) calculate the electronegativity of orbitals pi.
double	calculatePiElectronegativity(IAtomContainer ac, IAtom atom, int maxIterations, int maxResonStruc) calculate the electronegativity of orbitals pi.
int	getMaxIterations() get the maximum number of Iterations.
int	getMaxResonStruc() get the maximum number of resonance structures.
void	setMaxIterations(int maxIterations) set the maximum number of Iterations.
void	setMaxResonStruc(int maxResonStruc) set the maximum number of resonance structures.

Methods inherited from class java.lang.Object

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

Constructor Detail

PiElectronegativity

public PiElectronegativity()

Constructor for the PiElectronegativity object.

PiElectronegativity

public PiElectronegativity(int maxIterations,
                   int maxResonStruc)

Constructor for the Electronegativity object.

Parameters:

maxIterations - The maximal number of Iteration

maxResonStruc - The maximal number of Resonance Structures

Method Detail

calculatePiElectronegativity

public double calculatePiElectronegativity(IAtomContainer ac,
                                  IAtom atom)

calculate the electronegativity of orbitals pi.

Parameters:

ac - IAtomContainer

atom - atom for which effective atom electronegativity should be calculated

Returns:

piElectronegativity

calculatePiElectronegativity

public double calculatePiElectronegativity(IAtomContainer ac,
                                  IAtom atom,
                                  int maxIterations,
                                  int maxResonStruc)

calculate the electronegativity of orbitals pi.

Parameters:

ac - IAtomContainer

atom - atom for which effective atom electronegativity should be calculated

maxIterations - The maximal number of Iteration

maxResonStruc - The maximal number of Resonance Structures

Returns:

piElectronegativity

setMaxIterations

public void setMaxIterations(int maxIterations)

set the maximum number of Iterations.

Parameters:

maxIterations - The maximum number of iterations

setMaxResonStruc

public void setMaxResonStruc(int maxResonStruc)

set the maximum number of resonance structures.

Parameters:

maxResonStruc - The maximum number of resonance structures

getMaxIterations

public int getMaxIterations()

get the maximum number of Iterations.

Returns:

The maximum number of iterations

getMaxResonStruc

public int getMaxResonStruc()

get the maximum number of resonance structures.

Returns:

The maximum number of resonance structures