Class 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 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 Iteration
        maxResonStruc - The maximal number of Resonance Structures
    • Method Detail

      • calculateSigmaElectronegativity

        public double calculateSigmaElectronegativity​(IAtomContainer ac,
                                                      IAtom atom)
        calculate the electronegativity of orbitals sigma.
        Parameters:
        ac - IAtomContainer
        atom - 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 - IAtomContainer
        atom - atom for which effective atom electronegativity should be calculated
        maxIterations - The maximal number of Iterations
        maxResonStruc - 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