Params Module

Parameters for passing between functions.

class sdanalysis.params.SimulationParams(temperature=0.4, pressure=13.5, molecule=Trimer(radius=0.637556, distance=1.0, angle=120, moment_inertia_scale=1.0), moment_inertia_scale=None, harmonic_force=None, wave_number=None, space_group=None, num_steps=None, linear_steps=100, max_gen=500, gen_steps=20000, output_interval=10000, infile=None, outfile=None, output=None)

Bases: object

Store the parameters of the simulation.

filename(prefix=None)

Use the simulation parameters to construct a filename.

Return type

Path

property infile

Return type

Optional[Path]

property outfile

Return type

Optional[Path]

property output

Return type

Path

temp_context(**kwargs)