@TestClass(value="org.openscience.cdk.charges.GasteigerMarsiliPartialChargesTest") public class GasteigerMarsiliPartialCharges extends Object implements IChargeCalculator
The calculation of the Gasteiger Marsili (PEOE) partial charges is based on . This class only implements the original method which only applies to σ-bond systems.
Constructor and Description |
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GasteigerMarsiliPartialCharges()
Constructor for the GasteigerMarsiliPartialCharges object
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Modifier and Type | Method and Description |
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IAtomContainer |
assignGasteigerMarsiliSigmaPartialCharges(IAtomContainer ac,
boolean setCharge)
Main method which assigns Gasteiger Marisili partial sigma charges
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double[] |
assignGasteigerSigmaMarsiliFactors(IAtomContainer ac)
Method which stores and assigns the factors a,b,c and CHI+
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void |
calculateCharges(IAtomContainer container) |
double |
getChiCatHydrogen()
Gets chi_cat value for hydrogen, because H poses a special problem due to lack of possible second ionisation
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double |
getMaxGasteigerDamp()
Gets the maxGasteigerDamp attribute of the GasteigerMarsiliPartialCharges
object
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double |
getMaxGasteigerIters()
Gets the maxGasteigerIters attribute of the GasteigerMarsiliPartialCharges
object
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int |
getStepSize()
Get the StepSize attribute of the GasteigerMarsiliPartialCharges
object
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void |
setChiCatHydrogen(double chiCat)
Sets chi_cat value for hydrogen, because H poses a special problem due to lack of possible second ionisation
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void |
setMaxGasteigerDamp(double damp)
Sets the maxGasteigerDamp attribute of the GasteigerMarsiliPartialCharges
object
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void |
setMaxGasteigerIters(double iters)
Sets the maxGasteigerIters attribute of the GasteigerMarsiliPartialCharges
object
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void |
setStepSize(int step)
Set the StepSize attribute of the GasteigerMarsiliPartialCharges
object
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public GasteigerMarsiliPartialCharges()
@TestMethod(value="testSetChiCatHydrogen_Double") public void setChiCatHydrogen(double chiCat)
chiCat
- The new DEOC_HYDROGEN value@TestMethod(value="testSetMaxGasteigerDamp_Double") public void setMaxGasteigerDamp(double damp)
damp
- The new maxGasteigerDamp value@TestMethod(value="testSetMaxGasteigerIters_Double") public void setMaxGasteigerIters(double iters)
iters
- The new maxGasteigerIters value@TestMethod(value="testGetChiCatHydrogen") public double getChiCatHydrogen()
@TestMethod(value="testGetMaxGasteigerDamp") public double getMaxGasteigerDamp()
@TestMethod(value="testGetMaxGasteigerIters") public double getMaxGasteigerIters()
@TestMethod(value="testAssignGasteigerMarsiliSigmaPartialCharges_IAtomContainer_Boolean") public IAtomContainer assignGasteigerMarsiliSigmaPartialCharges(IAtomContainer ac, boolean setCharge) throws Exception
ac
- AtomContainersetCharge
- The ChargeException
- Possible Exceptions@TestMethod(value="testCalculateCharges_IAtomContainer") public void calculateCharges(IAtomContainer container) throws CDKException
calculateCharges
in interface IElectronicPropertyCalculator
CDKException
@TestMethod(value="testGetStepSize") public int getStepSize()
@TestMethod(value="testSetStepSize") public void setStepSize(int step)
step
- @TestMethod(value="testAssignGasteigerSigmaMarsiliFactors_IAtomContainer") public double[] assignGasteigerSigmaMarsiliFactors(IAtomContainer ac)
ac
- AtomContainer