MMFF94PartialCharges (cdk 2.9 API)

java.lang.Object
- org.openscience.cdk.charges.MMFF94PartialCharges

All Implemented Interfaces:

IChargeCalculator, IElectronicPropertyCalculator
```
public class MMFF94PartialCharges
extends Object
implements IChargeCalculator
```
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:

Mmff.partialCharges(IAtomContainer)

Source code:
main

Belongs to CDK module:
forcefield

Created on:

2004-11-03

Field Summary

Fields
Modifier and Type Field Description

static String MMFF_94_CHARGE

Constructor Summary

Constructors
Constructor Description

MMFF94PartialCharges()
Constructor for the MMFF94PartialCharges object

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`IAtomContainer`	`assignMMFF94PartialCharges(IAtomContainer ac)`	Main method which assigns MMFF94 partial charges
`void`	`calculateCharges(IAtomContainer container)`

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

- Field Detail
  - MMFF_94_CHARGE
```
public static final String MMFF_94_CHARGE
```
    See Also:
    
    Constant Field Values
- Constructor Detail
  - MMFF94PartialCharges
```
public MMFF94PartialCharges()
```
    Constructor for the MMFF94PartialCharges object
- Method Detail
  - assignMMFF94PartialCharges
```
public IAtomContainer assignMMFF94PartialCharges(IAtomContainer ac)
                                          throws CDKException
```
    Main method which assigns MMFF94 partial charges
    
    Parameters:
    
    ac - AtomContainer
    
    Returns:
    
    AtomContainer with MMFF94 partial charges as atom properties
    
    Throws:
    
    CDKException
  - calculateCharges
```
public void calculateCharges(IAtomContainer container)
                      throws CDKException
```
    Specified by:
    
    calculateCharges in interface IElectronicPropertyCalculator
    
    Throws:
    
    CDKException