AtomTypeCharges (cdk 2.9 API)

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

All Implemented Interfaces:

IChargeCalculator, IElectronicPropertyCalculator
```
public class AtomTypeCharges
extends Object
implements IChargeCalculator
```
Assigns charges to atom types.

Author:

chhoppe

Source code:
main

Belongs to CDK module:
charges

Created on:

2004-11-03

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`void`	`calculateCharges(IAtomContainer container)`
`IAtomContainer`	`setCharges(IAtomContainer atomContainer)`	Sets initial charges for atom types.

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

- Method Detail
  - setCharges
```
public IAtomContainer setCharges(IAtomContainer atomContainer)
                          throws Exception
```
    Sets initial charges for atom types. +1 for cationic atom types -1 for anionic atom types carboxylic oxygen -0.5 phosphorylic oxygen -0.66 sulfanilic oxygen -0.5 or to formal charge (which must be determined elsewhere or set manually) polycations are not handled by this approach
    
    Parameters:
    
    atomContainer - AtomContainer
    
    Returns:
    
    AtomContainer with set charges
    
    Throws:
    
    Exception - Description of the Exception
  - calculateCharges
```
public void calculateCharges(IAtomContainer container)
                      throws CDKException
```
    Specified by:
    
    calculateCharges in interface IElectronicPropertyCalculator
    
    Throws:
    
    CDKException