Package org.openscience.cdk.charges
Class InductivePartialCharges
java.lang.Object
org.openscience.cdk.charges.InductivePartialCharges
- All Implemented Interfaces:
IChargeCalculator
,IElectronicPropertyCalculator
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
ConstructorsConstructorDescriptionConstructor for the InductivePartialCharges object. -
Method Summary
Modifier and TypeMethodDescriptionMain 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 Details
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InductivePartialCharges
Constructor for the InductivePartialCharges object.- Throws:
IOException
- Description of the ExceptionClassNotFoundException
- Description of the Exception
-
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Method Details
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assignInductivePartialCharges
Main method, set charge as atom properties.- Parameters:
ac
- AtomContainer- Returns:
- AtomContainer
- Throws:
Exception
- Description of the Exception
-
calculateCharges
- 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
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
-