Package org.openscience.cdk.charges
Class MMFF94PartialCharges
java.lang.Object
org.openscience.cdk.charges.MMFF94PartialCharges
- All Implemented Interfaces:
IChargeCalculator
,IElectronicPropertyCalculator
The calculation of the MMFF94 partial charges. Charges are stored as atom
properties ("MMFF94charge") for an AtomContainer ac, values are calculated with:
HydrogenAdder hAdder = new HydrogenAdder(); SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); IAtomContainer ac = sp.parseSmiles("CC"); hAdder.addExplicitHydrogensToSatisfyValency((Molecule)ac); MMFF94PartialCharges mmff = new MMFF94PartialCharges(); mmff.assignMMFF94PartialCharges(ac);and for each atom, the value is given by:
( (Double)atom.getProperty("MMFF94charge") ).doubleValue().Note: This class delegates to
Mmff
and charges are also assigned
directly to the atom attribute IAtom.getCharge()
.- Author:
- mfe4, chhoppe
- See Also:
- Source code:
- main
- Belongs to CDK module:
- forcefield
- Created on:
- 2004-11-03
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Field Summary
Fields -
Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionMain method which assigns MMFF94 partial chargesvoid
calculateCharges
(IAtomContainer container)
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Field Details
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MMFF_94_CHARGE
- See Also:
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Constructor Details
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MMFF94PartialCharges
public MMFF94PartialCharges()Constructor for the MMFF94PartialCharges object
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Method Details
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assignMMFF94PartialCharges
Main method which assigns MMFF94 partial charges- Parameters:
ac
- AtomContainer- Returns:
- AtomContainer with MMFF94 partial charges as atom properties
- Throws:
CDKException
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calculateCharges
- Specified by:
calculateCharges
in interfaceIElectronicPropertyCalculator
- Throws:
CDKException
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