Detailed Description

Specification of which PHREEQC output columns are imported into OpenGeoSys.

PHREEQC writes a table of values (pH, pe, total component amounts, equilibrium phase amounts, kinetic phase amounts, user-defined quantities, etc.) for every chemical_system_id. OpenGeoSys does not use all columns.

Output defines the subset that will be read back:

basic_output_setups describes how the PHREEQC SELECTED_OUTPUT / USER_PUNCH is configured (file name, precision, which built-in columns like pH and pe are requested, which are dropped),
accepted_items lists the columns that OpenGeoSys will parse and map back into its state (AqueousSolution, reactant inventories, secondary variables),
dropped_item_ids records PHREEQC columns that are printed but ignored.

The ordering in accepted_items matches the column ordering produced by PHREEQC. After each chemistry step, PhreeqcIO iterates over these items, per chemical_system_id, to assign the updated chemical state.

Definition at line 122 of file ChemistryLib/PhreeqcIOData/Output.h.

#include <Output.h>

Collaboration diagram for ChemistryLib::PhreeqcIOData::Output:

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Public Member Functions
	Output (BasicOutputSetups &&basic_output_setups_, std::vector< OutputItem > &&accepted_items_, std::vector< int > &&dropped_item_ids_)
std::vector< OutputItem >	getOutputItemsByItemType (ItemType item_type) const

Public Attributes
BasicOutputSetups const	basic_output_setups
std::vector< OutputItem > const	accepted_items
std::vector< int > const	dropped_item_ids

Friends
std::ostream &	operator<< (std::ostream &os, Output const &output)

Constructor & Destructor Documentation

◆ Output()

ChemistryLib::PhreeqcIOData::Output::Output	(	BasicOutputSetups &&	basic_output_setups_,
		std::vector< OutputItem > &&	accepted_items_,
		std::vector< int > &&	dropped_item_ids_ )

inline

Definition at line 124 of file ChemistryLib/PhreeqcIOData/Output.h.

        : basic_output_setups(std::move(basic_output_setups_)),
          accepted_items(std::move(accepted_items_)),
          dropped_item_ids(std::move(dropped_item_ids_))
    {
    }

References accepted_items, basic_output_setups, and dropped_item_ids.

Referenced by operator<<.

Member Function Documentation

◆ getOutputItemsByItemType()

std::vector< OutputItem > ChemistryLib::PhreeqcIOData::Output::getOutputItemsByItemType ( ItemType item_type ) const

inline

Definition at line 133 of file ChemistryLib/PhreeqcIOData/Output.h.

    {
        std::vector<OutputItem> matching_items;
        std::copy_if(accepted_items.cbegin(),
                     accepted_items.cend(),
                     std::back_inserter(matching_items),
                     [&item_type](OutputItem const& accepted_item)
                     { return accepted_item.item_type == item_type; });
        return matching_items;
    }

References accepted_items.

Referenced by operator<<.

◆ operator<<

std::ostream & operator<<	(	std::ostream &	os,
		Output const &	output )

friend

Definition at line 61 of file ChemistryLib/PhreeqcIOData/Output.cpp.

{
    os << output.basic_output_setups;
 
    auto const component_items =
        output.getOutputItemsByItemType(ItemType::Component);
    os << "-totals";
    for (auto const& component_item : component_items)
    {
        os << " " << component_item.name;
    }
    os << "\n";
 
    auto const equilibrium_phase_items =
        output.getOutputItemsByItemType(ItemType::EquilibriumReactant);
    if (!equilibrium_phase_items.empty())
    {
        os << "-equilibrium_phases";
        for (auto const& equilibrium_phase_item : equilibrium_phase_items)
        {
            os << " " << equilibrium_phase_item.name;
        }
        os << "\n";
    }
 
    auto const kinetic_reactant_items =
        output.getOutputItemsByItemType(ItemType::KineticReactant);
    if (!kinetic_reactant_items.empty())
    {
        os << "-kinetic_reactants";
        for (auto const& kinetic_reactant_item : kinetic_reactant_items)
        {
            os << " " << kinetic_reactant_item.name;
        }
        os << "\n";
    }
 
    return os;
}