Package org.openscience.cdk.charges
Class GasteigerPEPEPartialCharges
- java.lang.Object
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- org.openscience.cdk.charges.GasteigerPEPEPartialCharges
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- All Implemented Interfaces:
IChargeCalculator
,IElectronicPropertyCalculator
public class GasteigerPEPEPartialCharges extends Object implements IChargeCalculator
The calculation of the Gasteiger (PEPE) partial charges is based on [Saller, H., Quantitative Emperische Modelle fur Elektronische Effekte in Pi-Systemen und fur die Chemische Reaktivitat, 1985, ?Institute?]. This class doesn't implement the original method of the Marsili but the method based on H. Saller which is described from Petra manual version 2.6
They are calculated by generating all valence bond (resonance) structures for this system and then weighting them on the basis of pi-orbital electronegativities and formal considerations based on PEPE (Partial Equalization of pi-electronegativity).
- Author:
- Miguel Rojas
- See Also:
GasteigerMarsiliPartialCharges
- Source code:
- main
- Belongs to CDK module:
- charges
- Keywords:
- partial atomic charges, charge distribution, electronegativities, partial equalization of orbital, PEPE
- Created on:
- 2006-05-14
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Constructor Summary
Constructors Constructor Description GasteigerPEPEPartialCharges()
Constructor for the GasteigerPEPEPartialCharges object.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description IAtomContainer
assignGasteigerPiPartialCharges(IAtomContainer ac, boolean setCharge)
Main method which assigns Gasteiger partial pi charges.double[][]
assignrPiMarsilliFactors(IAtomContainerSet setAc)
Method which stores and assigns the factors a,b,c and CHI+.void
calculateCharges(IAtomContainer container)
int
getMaxGasteigerIters()
Gets the maxGasteigerIters attribute of the GasteigerPEPEPartialCharges object.int
getMaxResoStruc()
Gets the maximum resonance structures to be searched.int
getStepSize()
Get the StepSize attribute of the GasteigerMarsiliPartialCharges object.void
setMaxGasteigerIters(int iters)
Sets the maxGasteigerIters attribute of the GasteigerPEPEPartialCharges object.void
setMaxResoStruc(int numbReson)
Sets the maximum resonance structures to be searched.void
setStepSize(int step)
Set the StepSize attribute of the GasteigerMarsiliPartialCharges object.
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Method Detail
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setMaxGasteigerIters
public void setMaxGasteigerIters(int iters)
Sets the maxGasteigerIters attribute of the GasteigerPEPEPartialCharges object.- Parameters:
iters
- The new maxGasteigerIters value
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setMaxResoStruc
public void setMaxResoStruc(int numbReson)
Sets the maximum resonance structures to be searched.- Parameters:
numbReson
- The number of resonance Structures to be searched
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getMaxGasteigerIters
public int getMaxGasteigerIters()
Gets the maxGasteigerIters attribute of the GasteigerPEPEPartialCharges object.- Returns:
- The new maxGasteigerIters value
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getMaxResoStruc
public int getMaxResoStruc()
Gets the maximum resonance structures to be searched.- Returns:
- the maximum number of resonance structures that will be returned
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assignGasteigerPiPartialCharges
public IAtomContainer assignGasteigerPiPartialCharges(IAtomContainer ac, boolean setCharge) throws Exception
Main method which assigns Gasteiger partial pi charges.- Parameters:
ac
- AtomContainersetCharge
- currently unused- Returns:
- AtomContainer with partial charges
- Throws:
Exception
- Possible Exceptions
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calculateCharges
public void calculateCharges(IAtomContainer container) throws CDKException
- Specified by:
calculateCharges
in interfaceIElectronicPropertyCalculator
- Throws:
CDKException
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getStepSize
public int getStepSize()
Get the StepSize attribute of the GasteigerMarsiliPartialCharges object.- Returns:
- STEP_SIZE
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setStepSize
public void setStepSize(int step)
Set the StepSize attribute of the GasteigerMarsiliPartialCharges object.- Parameters:
step
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assignrPiMarsilliFactors
public double[][] assignrPiMarsilliFactors(IAtomContainerSet setAc)
Method which stores and assigns the factors a,b,c and CHI+.- Returns:
- Array of doubles [a1,b1,c1,denom1,chi1,q1...an,bn,cn...] 1:Atom 1-n in AtomContainer
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