acemd.reporters module#

class acemd.reporters.CustomReporter(file, reportInterval, property, append=False, enforcePeriodicBox=None)#

CustomReporter outputs 3D properties from a Simulation to a XTC file.

To use it, create a CustomReporter, then add it to the Simulation’s list of reporters.

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:

class acemd.reporters.LoggingReporter(logfile, simulation, totalmass, reportInterval, restraints, nsteps)#

LoggingReporter prints MD logs

To use it, create a LoggingReporter, then add it to the Simulation’s list of reporters.

aliases = {'Current speed (ns/day)': 'Curr Sp', 'Density (g/cm^3)': 'Dens', 'Mean speed (ns/day)': 'Mean Sp', 'Progress (%)': 'Compl', 'Remaining time': 'ETA', 'Temperature (K)': 'Temp', 'Time (ns)': 'Time', 'Volume (A^3)': 'Volume'}#

aliases2 = {'Completion date': 'DD/MM HH:MM:SS', 'Current speed (ns/day)': 'ns/day', 'Density (g/cm^3)': 'g/cm^3', 'Mean speed (ns/day)': 'ns/day', 'Progress (%)': '%', 'Remaining time': 'H:MM:SS', 'Temperature (K)': 'K', 'Time (ns)': 'ns', 'Volume (A^3)': 'A^3'}#

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

field_widths = {'Completion date': 15, 'Current speed (ns/day)': 8, 'Density (g/cm^3)': 6, 'Mean speed (ns/day)': 8, 'Progress (%)': 5, 'Remaining time': 9, 'Step': 10, 'Temperature (K)': 7, 'Time (ns)': 8, 'Volume (A^3)': 10, 'k0': 6, 'k1': 6, 'k2': 6, 'k3': 6, 'k4': 6}#

report(simulation, state)#

Generate a report.

Parameters:

class acemd.reporters.SpeedLogger(simulation, nsteps)#

acemd.reporters.setup_reporters(simulation, directory, trajectoryfile, trajvelocityfile, trajforcefile, trajectoryperiod, restart_file, totalmass, restraints, nsteps)#