VampireCMCAnisotropySimulation

class VampireCMCAnisotropySimulation(temperature_range=None, constraint_theta_sampling=None, constraint_phi_sampling=None, equilibration_time_steps=None, time_steps_increment=None, loop_time_steps=None, atoms_output_rate=None)

Parameters:

• temperature_range (list | tuple) – 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

• constraint_theta_sampling (list | tuple) – The contraint angle theta sampling specified as a list of equidistantly spaced angles like numpy.linspace(0, 90, 11)*Degrees or as a tuple like (0, 90, 11, Degrees).
  Default: numpy.linspace(0, 90, 11)*Degrees

• constraint_phi_sampling (list | tuple) – The contraint phi theta sampling specified as a list of equidistantly spaced angles like numpy.linspace(0, 90, 11)*Degrees or as a tuple like (0, 90, 11, Degrees).
  Default: numpy.linspace(0, 90, 11)*Degrees

• 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 atoms output rate.

Return type:

int

constraintAnglePhiIncrement()

Returns:

The phi angle increment

Return type:

PhysicalQuantity of type Degrees.

constraintAnglePhiMaximum()

Returns:

The maximum phi angle

Return type:

PhysicalQuantity of type Degrees.

constraintAnglePhiMinimum()

Returns:

The minimum phi angle

Return type:

PhysicalQuantity of type Degrees.

constraintAngleThetaIncrement()

Returns:

The theta angle increment

Return type:

PhysicalQuantity of type Degrees.

constraintAngleThetaMaximum()

Returns:

The maximum theta angle

Return type:

PhysicalQuantity of type Degrees.

constraintAngleThetaMinimum()

Returns:

The minimum theta angle.

Return type:

PhysicalQuantity of type Degrees

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

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.