The PHREEQdb package is an application of the ChemMW package. The PHREEQdb package of ChemW parses a PHREEQ database via the ChemMW package and exports a JSON of mineral masses, with their appropriate significant digits, for all of the described minerals in the database. This is pivotally applied to calculate the masses of complex minerals in the PHREEQC databases of the ROSSpy module for reverse osmosis research.

PHREEQdb

This class determines the MW of all minerals in a PHREEQ database file, after the initial parameters are specified:

import chemw
phreeq_db = chemw.PHREEQdb(output_path = None, verbose = False, printing = False)

  • output_path str: optionally specifies an path to where the processed PHREEQ database file will be exported, where None selects the current working directory.

  • verbose & printing bool: optionally specifies whether progress or results of the calculations, respectively, are printed. The former is valuable for troubleshooting while the latter is beneficial for reviewing a readout summary of the calculations.

process()

A PHREEQ database file is processed into a JSON file of the elements and minerals, with their respective formula and MW:

phreeq_db.process(db_path)

  • db_path str: The path to where the .dat PHREEQ database file that will be processed.

Accessible content

The PHREEQdb object retains numerous components that are accessible to the user:

  • db_name str: The name of the database that is parsed in the process() function.

  • db, minerals, & elements Pandas.DataFrame: The entire PHREEQ database and the minerals and elements of the PHREEQ database, respectively, expressed in a Pandas Database object, and organized with labeled columns of the content.

  • chem_mw ChemMW: An instance of the ChemMW object is loaded, which allows the user to access the ChemMW module through the PHREEQdb module.