@TestClass(value="org.openscience.cdk.charges.ElectronegativityTest") public class Electronegativity extends Object
Constructor and Description |
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Electronegativity()
Constructor for the PiElectronegativity object.
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Electronegativity(int maxIterations,
int maxResonStruc)
Constructor for the Electronegativity object.
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Modifier and Type | Method and Description |
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double |
calculateSigmaElectronegativity(IAtomContainer ac,
IAtom atom)
calculate the electronegativity of orbitals sigma.
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double |
calculateSigmaElectronegativity(IAtomContainer ac,
IAtom atom,
int maxIterations,
int maxResonStruc)
calculate the electronegativity of orbitals sigma.
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int |
getMaxIterations()
get the maximal number of Iterations.
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int |
getMaxResonStruc()
get the maximal number of resonance structures.
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void |
setMaxIterations(int maxIterations)
set the maximal number of Iterations.
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void |
setMaxResonStruc(int maxResonStruc)
set the maximal number of resonance structures.
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public Electronegativity()
public Electronegativity(int maxIterations, int maxResonStruc)
maxIterations
- The maximal number of IterationmaxResonStruc
- The maximal number of Resonance Structures@TestMethod(value="testCalculateSigmaElectronegativity_IAtomContainer_IAtom") public double calculateSigmaElectronegativity(IAtomContainer ac, IAtom atom)
ac
- IAtomContaineratom
- atom for which effective atom electronegativity should be calculated@TestMethod(value="testCalculateSigmaElectronegativity_IAtomContainer_IAtom_Int_Int") public double calculateSigmaElectronegativity(IAtomContainer ac, IAtom atom, int maxIterations, int maxResonStruc)
ac
- IAtomContaineratom
- atom for which effective atom electronegativity should be calculatedmaxIterations
- The maximal number of IterationmaxResonStruc
- The maximal number of Resonance Structures@TestMethod(value="testSetMaxIterations_Int") public void setMaxIterations(int maxIterations)
maxIterations
- The number maximal of iterations@TestMethod(value="testSetMaxResonStruc_Int") public void setMaxResonStruc(int maxResonStruc)
maxResonStruc
- The number maximal of resonance structures@TestMethod(value="testGetMaxIterations") public int getMaxIterations()
@TestMethod(value="testGetMaxResonStruc") public int getMaxResonStruc()