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:
main
Belongs to CDK module:
charges
Keywords:
electronegativity
Created on:
2008-104-31
  • Constructor Details

    • 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 Details

    • 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