protex.reporter.DrudeTemperatureReporter

class protex.reporter.DrudeTemperatureReporter(file, reportInterval, append=False)[source]

Bases: object

DrudeTemperatureReporter reports the temperatures of different DOFs in a Drude simulation system.

The temperatures for three sets of degrees of freedom are reported – molecular center of mass, internal atomic and Drude temperature. It’s better to set the reportInterval larger than 10000 to avoid performance penalty

Parameters:

file (string) – The file to write to
reportInterval (int) – The interval (in time steps) at which to write frames
append (bool) – Whether or not append to existing file

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 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)[source]

Generate a report.

Parameters:

simulation (Simulation) – The Simulation to generate a report for
state (State) – The current state of the simulation