protex.reporter.EnergyReporter

class protex.reporter.EnergyReporter(file: str, reportInterval: int, append: bool = False, header_data: dict | None = None)[source]

Bases: object

Energy reporter reports the energy contributions to the potential energy.

Methods

`describeNextReport`	Get information about the next report this object will generate.
`report`	Generate a report.

describeNextReport(simulation)[source]

Get information about the next report this object will generate.

Parameters:: simulation (Simulation) – The Simulation to generate a report for
Returns:: A five element tuple. The first element is the number of steps until the next report. The remaining elements specify whether that report will require positions, velocities, forces, and energies respectively.
Return type:: tuple

report(simulation, state)[source]

Generate a report.

Parameters: