Package org.openscience.cdk.charges
Class InductivePartialCharges
- java.lang.Object
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- org.openscience.cdk.charges.InductivePartialCharges
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- 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
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Constructor Summary
Constructors Constructor Description InductivePartialCharges()
Constructor for the InductivePartialCharges object.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description IAtomContainer
assignInductivePartialCharges(IAtomContainer ac)
Main method, set charge as atom properties.void
calculateCharges(IAtomContainer container)
double
getAtomicSoftnessCore(IAtomContainer ac, int atomPosition)
Gets the atomicSoftnessCore attribute of the InductivePartialCharges object.double[]
getPaulingElectronegativities(IAtomContainer ac, boolean modified)
Gets the paulingElectronegativities attribute of the InductivePartialCharges object.
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Constructor Detail
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InductivePartialCharges
public InductivePartialCharges() throws IOException, ClassNotFoundException
Constructor for the InductivePartialCharges object.- Throws:
IOException
- Description of the ExceptionClassNotFoundException
- Description of the Exception
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Method Detail
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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
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calculateCharges
public void calculateCharges(IAtomContainer container) throws CDKException
- Specified by:
calculateCharges
in interfaceIElectronicPropertyCalculator
- Throws:
CDKException
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getPaulingElectronegativities
public double[] getPaulingElectronegativities(IAtomContainer ac, boolean modified) throws CDKException
Gets the paulingElectronegativities attribute of the InductivePartialCharges object.- Parameters:
ac
- AtomContainermodified
- if true, some values are modified by following the reference- Returns:
- The pauling electronegativities
- Throws:
CDKException
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getAtomicSoftnessCore
public double getAtomicSoftnessCore(IAtomContainer ac, int atomPosition) throws CDKException
Gets the atomicSoftnessCore attribute of the InductivePartialCharges object.- Parameters:
ac
- AtomContaineratomPosition
- position of target atom- Returns:
- The atomicSoftnessCore value
- Throws:
CDKException
- Description of the Exception
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