Package org.openscience.cdk.charges
Class Electronegativity
- java.lang.Object
-
- org.openscience.cdk.charges.Electronegativity
-
public class Electronegativity 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:
- main
- Belongs to CDK module:
- charges
- Keywords:
- electronegativity
- Created on:
- 2008-104-31
-
-
Constructor Summary
Constructors Constructor Description Electronegativity()
Constructor for the PiElectronegativity object.Electronegativity(int maxIterations, int maxResonStruc)
Constructor for the Electronegativity object.
-
Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description double
calculateSigmaElectronegativity(IAtomContainer ac, IAtom atom)
calculate the electronegativity of orbitals sigma.double
calculateSigmaElectronegativity(IAtomContainer ac, IAtom atom, int maxIterations, int maxResonStruc)
calculate the electronegativity of orbitals sigma.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.
-
-
-
Constructor Detail
-
Electronegativity
public Electronegativity()
Constructor for the PiElectronegativity object.
-
Electronegativity
public Electronegativity(int maxIterations, int maxResonStruc)
Constructor for the Electronegativity object.- Parameters:
maxIterations
- The maximal number of IterationmaxResonStruc
- The maximal number of Resonance Structures
-
-
Method Detail
-
calculateSigmaElectronegativity
public double calculateSigmaElectronegativity(IAtomContainer ac, IAtom atom)
calculate the electronegativity of orbitals sigma.- Parameters:
ac
- IAtomContaineratom
- atom for which effective atom electronegativity should be calculated- Returns:
- piElectronegativity
-
calculateSigmaElectronegativity
public double calculateSigmaElectronegativity(IAtomContainer ac, IAtom atom, int maxIterations, int maxResonStruc)
calculate the electronegativity of orbitals sigma.- Parameters:
ac
- IAtomContaineratom
- atom for which effective atom electronegativity should be calculatedmaxIterations
- The maximal number of IterationsmaxResonStruc
- The maximal number of Resonance Structures- Returns:
- piElectronegativity
-
setMaxIterations
public void setMaxIterations(int maxIterations)
set the maximum number of Iterations.- Parameters:
maxIterations
- The maximal number of iterations
-
setMaxResonStruc
public void setMaxResonStruc(int maxResonStruc)
set the maximum number of resonance structures.- Parameters:
maxResonStruc
- The maximal number of resonance structures
-
getMaxIterations
public int getMaxIterations()
get the maximum number of Iterations.- Returns:
- The maximal number of iterations
-
getMaxResonStruc
public int getMaxResonStruc()
get the maximum number of resonance structures.- Returns:
- The maximal number of resonance structures
-
-