org.openscience.cdk.modeling.builder3d

Class MMFF94BasedParameterSetReader

java.lang.Object

org.openscience.cdk.modeling.builder3d.MMFF94BasedParameterSetReader

public class MMFF94BasedParameterSetReader
extends Object

AtomType list configurator that uses the ParameterSet originally defined in mmff94.prm from moe. This class was added to be able to port mmff94 to CDK.

Author:

chhoppe

Source code:

master

Belongs to CDK module:

forcefield

Keywords:

atom type, mmff94

Created on:

2004-09-07

Constructor Summary

Constructors

Constructor and Description
MMFF94BasedParameterSetReader() Constructor for the MM2BasedParameterSetReader object

Method Summary

Modifier and Type	Method and Description
List<IAtomType>	getAtomTypes()
Map<String,Object>	getParamterSet()
void	readParameterSets(IChemObjectBuilder builder) The main method which parses through the force field configuration file
void	setInputStream(InputStream ins) Sets the file containing the config data

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

MMFF94BasedParameterSetReader

public MMFF94BasedParameterSetReader()

Constructor for the MM2BasedParameterSetReader object

Method Detail

getParamterSet

public Map<String,Object> getParamterSet()

getAtomTypes

public List<IAtomType> getAtomTypes()

setInputStream

public void setInputStream(InputStream ins)

Sets the file containing the config data

Parameters:

ins - The new inputStream type InputStream

readParameterSets

public void readParameterSets(IChemObjectBuilder builder)
                       throws Exception

The main method which parses through the force field configuration file

Throws:

Exception - Description of the Exception