Usage

A complete ROSSpy simulation can be designed and executed through the following example sequence:

# conduct a ROSSpy simulation
from rosspy import ROSSPkg
ross = ROSSPkg(database_selection, simulation)
ross.reactive_transport(simulation_time, simulation_perspective, final_cf)
ross.feed_geochemistry(water_selection, water_characteristics)
ross.execute()

Accessible content

A multitude of values are stored within the ROSSpy object, and can be subsequently used in post-processing. The complete list of these values can be reviewed through the built-in dir() function, which is highlighted in the following list:

  • selected_output & processed_data DataFrame: Pandas DataFrames that possesses the raw and processed simulation data, respectively, from the PHREEQ simulation.

  • elemental_masses dict: A dictionary of the mass for each ion that constitutes scale. This is only determined for scaling simulations.

  • databases & feed_sources list: The available databases and feed waters in the rosspy/databases/ and rosspy/water_bodies/ directories, respectively.

  • elements & minerals dict: Dictionaries of the elements and minerals that are defined by the selected database, respectively.

  • cumulative_cf float: The final effluent CF after the entire simulation

  • ro_module & water_body dict: The complete sets of parameterized values for the simulated RO module and feed water, respectively.

  • input_file str: The complete PHREEQ input file that is executed for the simulation.

  • predicted_effluent dict: The predicted effluent concentrations of each feed ion.

  • parameters & variables dict: Dictionaries with the simulation parameters and calculated variables, respectively.

  • results dict: A dictionary with the simulation results and each block of the input file.

  • simulation_shifts float: The number of simulation shifts.

  • water_mw & water_gL float: The molecular weight and density of water, respectively.

  • chem_mw ChemMW: The ChemMW object from the ChemW module, which allows users to calculate the molecular weight from any chemical formula or chemical common name. The formatting specifications are detailed in the README of the ChemW module.