espressopp.analysis.SystemMonitor

SystemMonitor prints and logs to file values obtained from Observables like temperature, pressure or potential energy.

espressopp.analysis.SystemMonitor(system, integrator, output)
Parameters:
espressopp.analysis.SystemMonitor.add_observable(name, observable, is_visible)

The function adds new observable to SystemMonitor.

Parameters:
  • name (str) – The name of observable
  • observable – The observable, eg. espressopp.analysis.PotentialEnergy
  • is_visible (bool) – If set to True then values will be print on console.
espressopp.analysis.SystemMonitor.info()

The method print out on console the values of observables.

CSV Output

The output of SystemMonitor to CSV files.

espressopp.analysis.SystemMonitorOutputCSV(file_name, delimiter)
Parameters:
  • file_name (str) – The name of CSV file.
  • delimiter (str) – The field delimiter, by default it is tabulator.

Example

>>> interaction = espressopp.interaction.VerletListLennardJones(verletlist)
>>> interaction.setPotential(type1=0, type2=0,
                             potential=espressopp.interaction.LennardJones(epsilon=1.0, sigma=1.0,
                                                                           cutoff=2.0))
>>> system_monitor_csv = espressopp.analysis.SystemMonitorOutputCSV('out.csv')
>>> system_monitor = espressopp.analysis.SystemMonitor(
        system, integrator, espressopp.analysis.SystemMonitorOutputCSV('out.csv'))
>>> system_monitor.add_observable('pot', espressopp.analysis.PotentialEnergy(system, interaction))
>>> ext_analysis = espressopp.integrator.ExtAnalyze(system_monitor, 10)
>>> integrator.addExtension(ext_analysis)