parmed.openmm.xmlfile module

XML file parsing utilities for OpenMM serialized objects

class parmed.openmm.xmlfile.XmlFile

Bases: object

Wrapper for parsing OpenMM-serialized objects. Supports serialized State, System, Integrator, and ForceField objects.

Methods

id_format(filename)	Identifies the file type as an XML file
parse(*args, **kwargs)	Parses XML file and returns deserialized object.

static id_format(filename)

Identifies the file type as an XML file

Parameters

filenamestr

Name of the file to check format for

Returns

is_fmtbool

True if it is an XML format, False otherwise

static parse(*args, **kwargs)

Parses XML file and returns deserialized object. The return value depends on the serialized object, summarized below

• System : returns simtk.openmm.System

• State : returns simtk.openmm.State

• Integrator : returns simtk.openmm.Integrator subclass

• ForceField : returns simtk.openmm.app.ForceField

Parameters

filenamestr or file-like

The file name or file object containing the XML-serialized object

Returns

objSystem, State, Integrator, or ForceField

The deserialized object

Notes

OpenMM requires the entire contents of this file read into memory. As a result, this function may require a significant amount of memory.