Class InductivePartialCharges

java.lang.Object
org.openscience.cdk.charges.InductivePartialCharges
All Implemented Interfaces:
IChargeCalculator, IElectronicPropertyCalculator

public class InductivePartialCharges extends Object implements IChargeCalculator
The calculation of the inductive partial atomic charges and equalization of effective electronegativities is based on [Cherkasov, A.. J. Chem. Inf. Comput. Sci.. 2003. 43].
Author:
mfe4
Source code:
main
Belongs to CDK module:
charges
Keywords:
partial atomic charges, charge distribution, electronegativity
Created on:
2004-11-03
  • Constructor Details

  • Method Details

    • assignInductivePartialCharges

      public IAtomContainer assignInductivePartialCharges(IAtomContainer ac) throws Exception
      Main method, set charge as atom properties.
      Parameters:
      ac - AtomContainer
      Returns:
      AtomContainer
      Throws:
      Exception - Description of the Exception
    • calculateCharges

      public void calculateCharges(IAtomContainer container) throws CDKException
      Specified by:
      calculateCharges in interface IElectronicPropertyCalculator
      Throws:
      CDKException
    • getPaulingElectronegativities

      public double[] getPaulingElectronegativities(IAtomContainer ac, boolean modified) throws CDKException
      Gets the paulingElectronegativities attribute of the InductivePartialCharges object.
      Parameters:
      ac - AtomContainer
      modified - if true, some values are modified by following the reference
      Returns:
      The pauling electronegativities
      Throws:
      CDKException
    • getAtomicSoftnessCore

      public double getAtomicSoftnessCore(IAtomContainer ac, int atomPosition) throws CDKException
      Gets the atomicSoftnessCore attribute of the InductivePartialCharges object.
      Parameters:
      ac - AtomContainer
      atomPosition - position of target atom
      Returns:
      The atomicSoftnessCore value
      Throws:
      CDKException - Description of the Exception