Package ffx.potential.parsers

Class OpenMMXmlFilter

java.lang.Object

ffx.potential.parsers.OpenMMXmlFilter

public class OpenMMXmlFilter
extends Object

The OpenMMXmlFilter class creates an OpenMM-style XML file from a ForceField object. Work is underway to parse OpenMM XML files into ForceField objects (AMBER invalid input: '&' CHARMM).

Author:

Jacob M. Miller

Constructor Summary

Constructors

Constructor	Description
OpenMMXmlFilter(ForceField forceField)	Constructor for outputting XML.
OpenMMXmlFilter(ForceField forceField, String saveName)	Constructor for outputting XML with output path specified.

Method Summary

Modifier and Type	Method	Description
void	toXML()	Create an OpenMM XML file for the given force field.

Methods inherited from class java.lang.Object

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

Constructor Details

OpenMMXmlFilter

public OpenMMXmlFilter(ForceField forceField)

Constructor for outputting XML.

Parameters:

forceField - a ForceField object.

OpenMMXmlFilter

public OpenMMXmlFilter(ForceField forceField,
 String saveName)

Constructor for outputting XML with output path specified.

Parameters:

forceField - a ForceField object.

saveName - a String with the output path.

Method Details

toXML

public void toXML()
           throws Exception

Create an OpenMM XML file for the given force field.

Throws:

Exception