sarkas.tools.observables.StaticStructureFactor

class sarkas.tools.observables.StaticStructureFactor

Static Structure Factors.

The species dependent SSF $S_{AB}(\mathbf{k})$ is calculated from

$$S_{AB}(\mathbf{k})={\int }_0^{\mathrm{\infty }}dt⟨|n_A(\mathbf{k},t)n_B(-\mathbf{k},t)⟩,$$

where the microscopic density of species $A$ with number of particles $N_A$ is given by

$$n_A(\mathbf{k},t)=\sum _j^{N_A}{e}^{-i\mathbf{k}\cdot {\mathbf{r}}_j(t)}.$$

Variables

• k_list (list) – List of all possible $k$ vectors with their corresponding magnitudes and indexes.

• k_counts (numpy.ndarray) – Number of occurrences of each $k$ magnitude.

• ka_values (numpy.ndarray) – Magnitude of each allowed $ka$ vector.

• no_ka_values (int) – Length of ka_values array.

Methods

StaticStructureFactor.__init__()
StaticStructureFactor.calc_k_data()	Calculate and save Fourier space data.
StaticStructureFactor.calc_kt_data([...])	Calculate Time dependent Fourier space quantities.
StaticStructureFactor.compute()	Calculate the observable (and its autocorrelation function).
StaticStructureFactor.create_dirs_filenames()
StaticStructureFactor.from_dict(input_dict)	Update attributes from input dictionary.
StaticStructureFactor.grab_sim_data([pva])	Read in particles data
StaticStructureFactor.parse()	Grab the pandas dataframe from the saved csv file.
StaticStructureFactor.parse_k_data()	Read in the precomputed Fourier space data.
StaticStructureFactor.parse_kt_data([...])	Read in the precomputed time dependent Fourier space data.
StaticStructureFactor.plot([scaling, acf, ...])	Plot the observable by calling the pandas.DataFrame.plot() function and save the figure.
StaticStructureFactor.pretty_print()	Print static structure factor calculation parameters for help in choice of simulation parameters.
StaticStructureFactor.read_pickle()	Read the observable's info from the pickle file.
StaticStructureFactor.save_hdf()
StaticStructureFactor.save_pickle()	Save the observable's info into a pickle file.
StaticStructureFactor.setup(params[, phase, ...])	Assign attributes from simulation's parameters.
StaticStructureFactor.setup_init(params[, ...])	Assign Observables attributes and copy the simulation's parameters.
StaticStructureFactor.setup_multirun_dirs()	Set the attributes postprocessing_dir and dump_dirs_list.
StaticStructureFactor.time_stamp(message, timing)	Print to screen the elapsed time of the calculation.
StaticStructureFactor.update_args(**kwargs)	Update observable specific attributes and call update_finish() to save info.
StaticStructureFactor.update_finish()	Update the slice_steps, CCF's and DSF's attributes, and save pickle file with observable's info.