watertap.tools.oli_api.util package
Submodules
watertap.tools.oli_api.util.fixed_keys_dict module
watertap.tools.oli_api.util.state_block_helper_functions module
- watertap.tools.oli_api.util.state_block_helper_functions.convert_to_state_block_units(state_variable, source: dict, key)[source]
Converts state variable values from input source to state block units.
- Parameters:
state_variable – state block attribute (i.e. temperature, pressure, concentration) to convert
source – input source with initial value
key – lookup key in input source for specified state variable
- watertap.tools.oli_api.util.state_block_helper_functions.create_property_model_input(components, property_model_type: str = '')[source]
Builds property package inputs.
- Parameters:
components – dictionary containing solute concentrations in mg/L
property_model_type – string specifying property model to use
- Return property_model_inputs:
dict containing inputs needed to build property model
- watertap.tools.oli_api.util.state_block_helper_functions.create_state_block(source_water)[source]
Creates a state block using the Multi Component Aqueous Solution (MCAS) property model.
- Parameters:
source_water – dictionary containing state variables and units
- Return m:
ConcreteModel containing MCAS state block
- watertap.tools.oli_api.util.state_block_helper_functions.extract_state_vars(state_block, conc_var, units)[source]
Extracts state variables from state block into a dictionary.
- Parameters:
state_block – input source to extract values from
conc_var – state block attribute containing concentrations
units – dict containing PYOMO unit objects
- Return state_vars:
dictionary containing state variables
watertap.tools.oli_api.util.watertap_to_oli_helper_functions module
This file contains methods to convert WaterTAP naming conventions to OLI and generate molecular weight and charge dictionaries from molecular formulae.
It calculates molecular weights using the periodic_table.csv from: https://gist.github.com/GoodmanSciences/c2dd862cd38f21b0ad36b8f96b4bf1ee.
- class watertap.tools.oli_api.util.watertap_to_oli_helper_functions.OLIName(oli_name, watertap_name, charge, charge_group, molar_mass)
Bases:
tuple- charge
Alias for field number 2
- charge_group
Alias for field number 3
- molar_mass
Alias for field number 4
- oli_name
Alias for field number 0
- watertap_name
Alias for field number 1
- watertap.tools.oli_api.util.watertap_to_oli_helper_functions.get_charge(watertap_name: str) int[source]
Gets charge from WaterTAP formatted names.
- Parameters:
watertap_name – string name of a solute in WaterTAP format
- Return charge:
integer value of charge
- watertap.tools.oli_api.util.watertap_to_oli_helper_functions.get_charge_group(charge: int) str[source]
Categorizes molecule based on its charge.
- Parameters:
charge – integer value for charge
- Return group:
string name for charge group
- watertap.tools.oli_api.util.watertap_to_oli_helper_functions.get_molar_mass(watertap_name: str) float[source]
Extracts atomic weight data from a periodic table file to generate the molar mass of a chemical substance.
TODO: additional testing for complex solutes such as CH3CO2H, [UO2]2[OH]4, etc.
- Parameters:
watertap_name – string name of a solute in WaterTAP format
- Return molar_mass:
float value for molar mass of solute
- watertap.tools.oli_api.util.watertap_to_oli_helper_functions.get_molar_mass_quantity(watertap_name: str, units=<pyomo.core.expr.numeric_expr.NPV_DivisionExpression object>)[source]
Extracts atomic weight data from a periodic table file to generate the molar mass of a chemical substance in pint units. Since get_molar_mass returns only the value, which has inherent units of g/mol, this function converts to kg/mol by default, the units used for molecular weight by convention in WaterTAP.
- Parameters:
watertap_name – string name of a solute in WaterTAP format
- Return desired_quantity:
molar mass of solute in pint units. Conversion from g/mol to kg/mol by default.
- watertap.tools.oli_api.util.watertap_to_oli_helper_functions.get_oli_name(watertap_name: str) str[source]
Converts an WaterTAP formatted name, i.e., “Na_+” into an OLI formatted name, i.e., “NAION”.
- Parameters:
watertap_name – string name of a solute in WaterTAP format
- Return oli_name:
string name of a solute in OLI format
- watertap.tools.oli_api.util.watertap_to_oli_helper_functions.get_oli_names(source: dict)[source]
Updates source dictionary with data to populate MCAS property model.
- Parameters:
source – dictionary containing WaterTAP names as keys
- Return source:
dictionary with OLIName named tuples as keys
- watertap.tools.oli_api.util.watertap_to_oli_helper_functions.oli_reverse_lookup(oli_name: str, names_db) OLIName[source]
Looks up WaterTAP formatted name for solute in OLI format, if listed in names_db dictionary.
- Parameters:
oli_name – string name of a solute in OLI format
- Return watertap_name:
string name of a solute in WaterTAP format
- watertap.tools.oli_api.util.watertap_to_oli_helper_functions.watertap_to_oli(watertap_name: str) OLIName[source]
This method creates a named tuple which can be passed directly into OLI or into MCAS property models.
- Parameters:
watertap_name – string name of substance in WaterTAP format, i.e., B[OH]4_-
- Return OLIName:
named tuple containing attributes derived from molecular formula