hps.reporter package

Submodules

hps.reporter.hps_reporter module

class hps.reporter.hps_reporter.hpsReporter(file, reportInterval, sbmObject=None, **kwargs)

Bases: StateDataReporter

A special case of the StateDataReporter class that outputs information about a simulation, such as energy and temperature, etc. to a file. This special reporter outputs the hpsOpenMM force group energies inside the sbmOpenMM system object.

It is used in the same way as the OpenMM StateDataReporter class, but it takes as additional input an instance of the sbmOpenMM object with the option ‘sbmObject’.

For more customization reporter, check this: http://docs.openmm.org/latest/userguide/application/04_advanced_sim_examples.html#extracting-and-reporting-forces-and-other-data

_constructHeaders()

Build headers for the StateDataReporter class.

Build headers for the StateDataReporter class. It builds the headers for the force groups contained in the sbmOpenMM system instance.

Parameters:

None –

Returns:

headers – List with strings representing the headers to be written to the report file.

Return type:

list

_constructReportValues(simulation, state)

Calculates the energies for the force groups in the hpsOpenMM system instance.

Parameters:

None –

Returns:

values – List with floats representing the values to be written to the report file.

Return type:

list

hps.reporter.hps_reporter.readOpenMMReporterFile(reporter_file)

Creates a dictionary containing all the entries in the reported data reporter_file

Parameters:

reporter_file (str) – Path to the reporter output file

Module contents

reporter package of the sbmOpenMM package that contains the sbmReporter class.

The sbmOpenMM.reproter package contains the sbmReporter class.

sbmReporter is a special class of the OpenMM StateDataReporter class, that additionally accepts a sbmobject to print the SBM forcefield energies.