org.openscience.cdk.modeling.builder3d

Class MM2BasedParameterSetReader

java.lang.Object

org.openscience.cdk.modeling.builder3d.MM2BasedParameterSetReader

public class MM2BasedParameterSetReader
extends Object

AtomType list configurator that uses the ParameterSet originally defined in mm2.prm from tinker. This class was added to be able to port mm2 to CDK.

Author:

chhoppe

Source code:

master

Belongs to CDK module:

forcefield

Keywords:

atom type, MM2

Created on:

2004-09-07

Constructor Summary

Constructors

Constructor and Description
MM2BasedParameterSetReader() Constructor for the MM2BasedParameterSetReader object.

Method Summary

Methods

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

MM2BasedParameterSetReader

public MM2BasedParameterSetReader()

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