casinotools.file_format.casino2.simulation_data module

Read one simulation data from a CASINO v2 file.

class casinotools.file_format.casino2.simulation_data.SimulationData(is_skip_reading_data=False)[source]

Bases: object

_read_region_options(file)[source]
_read_simulation_options(file)[source]
_read_simulation_results(file)[source]
_read_trajectories(file)[source]
_write_region_options(file)[source]
_write_simulation_options(file)[source]
_write_simulation_results(file)[source]
_write_trajectories(file)[source]
get_region_options()[source]
get_simulation_options()[source]
get_simulation_results()[source]
get_total_xray_intensities()[source]

Returns a dict with the intensities (generated and emitted) of all the lines and elements in the simulation. The dictionary is structured as followed: atomic number, line, EMITTED or GENERATED. The lines can either be LINE_K, LINE_L, LINE_M.

Return type:

class:dict

get_total_xray_intensities_1_esr()[source]

Returns a dict with the intensities (emitted) of all the lines and elements in the simulation in photon / (electron * steradians). The dictionary is structured as followed: atomic number, line. The lines can either be ATOM_LINE_KA1, ATOM_LINE_KA2, ATOM_LINE_KB1, ATOM_LINE_KB2, ATOM_LINE_LA, ATOM_LINE_LB1, ATOM_LINE_LB2, ATOM_LINE_LG, ATOM_LINE_MA.

Return type:

class:dict

get_trajectories_data()[source]
get_version()[source]
read(file)[source]
set_regions_options(region_options)[source]
set_simulation_options(simulation_options)[source]
write(file)[source]