VampireCurieTemperatureSimulation¶

class VampireCurieTemperatureSimulation(temperature_range=None, equilibration_time_steps=None, time_steps_increment=None, loop_time_steps=None, atoms_output_rate=None)¶

Parameters:

temperature_range (list) – The temperature range specified as a list of equidistantly spaced temperatures like numpy.linspace(0, 1500, 61)*Kelvin or as a tuple like (0, 1500, 61, Kelvin).
Default: numpy.linspace(0, 1500, 61)*Kelvin
equilibration_time_steps (int) – Number of time steps used for equilibration.
Default: 10,000
time_steps_increment (int) – Statistics are calculated once every time_steps_increment number of time steps.
Default: 1
loop_time_steps (int) – The number of time steps that statistics are taken over. This takes place after equilibration.
Default: 10,000
atoms_output_rate (int) – Determines the rate configuration files are outputted as a multiple of time_steps_increment. If 0, output of configuration data is disabled.
Default: 1

atomsOutputRate()¶

Returns:: The rate at which configuration files are outputted as a multiple of time_steps_increment.
Return type:: int

equilibrationTimeSteps()¶

Returns:: The number of equilibration time steps
Return type:: int

integrator()¶

Returns:: The integrator
Return type:: str

loopTimeSteps()¶

Returns:: The number of time steps used for statistics.
Return type:: int

maximumTemperature()¶

Returns:: The maximum temperature
Return type:: PhysicalQuantity of type temperature.

minimumTemperature()¶

Returns:: The minimum temperature
Return type:: PhysicalQuantity of type temperature.

temperatureIncrement()¶

Returns:: The temperature increment
Return type:: PhysicalQuantity of type temperature.

temperatureRange()¶

timeStep()¶

Returns:: The time step.
Return type:: PhysicalQuantity of type time

timeStepsIncrement()¶

Returns:: The time step increment.
Return type:: int

writeToFile(fd)¶

Write simulation parameters.

Parameters:: fd (File object.) – File object to write to.