AmberFD.PDBReporter module

class AmberFD.PDBReporter.PDBReporterExtra(file, reportInterval, enforcePeriodicBox=None, excludeResidueNames=None)

Bases: openmm.app.pdbreporter.PDBReporter

Extension to the PDB Reporter that can exclude residues to be exported

describeNextReport(simulation)

Get information about the next report this object will generate.

Parameters: simulation (Simulation) – The Simulation to generate a report for
Returns: A six element tuple. The first element is the number of steps until the next report. The next four elements specify whether that report will require positions, velocities, forces, and energies respectively. The final element specifies whether positions should be wrapped to lie in a single periodic box.
Return type: tuple

report(simulation, state)

Generate a report.

Parameters