mstk.ommhelper.reporter.GroReporter¶
- class mstk.ommhelper.reporter.GroReporter(file, reportInterval, logarithm=False, enforcePeriodicBox=None, subset=None, reportVelocity=False, append=False)¶
GroReporter outputs a series of frames from a Simulation to a GRO file.
- Parameters:
file (string) – The file to write to
reportInterval (int) – The interval (in time steps) at which to write frames
logarithm (bool) – If set to True, then write trajectory at logarithm interval. reportInterval will be the minimum step for reporting. e.g. when reportInterval set to 30, then report at [30, 40, 50, …, 90, 100, 200, …, 900, 1000, 2000, …] steps.
enforcePeriodicBox (bool, Optional) – Specifies whether particle positions should be translated so the center of every molecule lies in the same periodic box. If None (the default), it will automatically decide whether to translate molecules based on whether the system being simulated uses periodic boundary conditions.
subset (list of int, Optional) – If not None, only the selected atoms will be written
reportVelocity (bool) – If set to True, velocities will be reported
append (bool) – If set to True, will append to file
Methods
__init__(file, reportInterval[, logarithm, ...])describeNextReport(simulation)Get information about the next report this object will generate.
report(simulation, state)Generate a report.
- 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