MMFF94BasedParameterSetReader (cdk 2.9 API)

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:
main

Belongs to CDK module:
forcefield

Keywords:

atom type, mmff94

Created on:

2004-09-07

Constructor Summary

Constructors
Constructor Description

MMFF94BasedParameterSetReader()
Constructor for the MM2BasedParameterSetReader object

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	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