@TestClass(value="org.openscience.cdk.charges.InductivePartialChargesTest") public class InductivePartialCharges extends Object implements IChargeCalculator
Constructor and Description |
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InductivePartialCharges()
Constructor for the InductivePartialCharges object
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Modifier and Type | Method and Description |
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IAtomContainer |
assignInductivePartialCharges(IAtomContainer ac)
Main method, set charge as atom properties
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void |
calculateCharges(IAtomContainer container) |
double |
getAtomicSoftnessCore(IAtomContainer ac,
int atomPosition)
Gets the atomicSoftnessCore attribute of the InductivePartialCharges object
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double[] |
getPaulingElectronegativities(IAtomContainer ac,
boolean modified)
Gets the paulingElectronegativities attribute of the
InductivePartialCharges object
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public InductivePartialCharges() throws IOException, ClassNotFoundException
IOException
- Description of the ExceptionClassNotFoundException
- Description of the Exception@TestMethod(value="testInductivePartialCharges") public IAtomContainer assignInductivePartialCharges(IAtomContainer ac) throws Exception
ac
- AtomContainerException
- Description of the Exception@TestMethod(value="testCalculateCharges_IAtomContainer") public void calculateCharges(IAtomContainer container) throws CDKException
calculateCharges
in interface IElectronicPropertyCalculator
CDKException
@TestMethod(value="testGetPaulingElectronegativities") public double[] getPaulingElectronegativities(IAtomContainer ac, boolean modified) throws CDKException
ac
- AtomContainermodified
- if true, some values are modified by following the referenceException
- Description of the ExceptionCDKException
@TestMethod(value="testGetAtomicSoftness") public double getAtomicSoftnessCore(IAtomContainer ac, int atomPosition) throws CDKException
ac
- AtomContaineratomPosition
- position of target atomCDKException
- Description of the Exception