PhreeqcUtils.hpp

// Reaktoro is a unified framework for modeling chemically reactive systems.
//
// Copyright © 2014-2024 Allan Leal
//
// This library is free software; you can redistribute it and/or
// modify it under the terms of the GNU Lesser General Public
// License as published by the Free Software Foundation; either
// version 2.1 of the License, or (at your option) any later version.
//
// This library is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
// Lesser General Public License for more details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with this library. If not, see <http://www.gnu.org/licenses/>.
 
#pragma once
 
// Reaktoro includes
#include <Reaktoro/Common/Matrix.hpp>
#include <Reaktoro/Common/Types.hpp>
#include <Reaktoro/Core/AggregateState.hpp>
 
// Phreeqc includes
#include <Reaktoro/Extensions/Phreeqc/PhreeqcLegacy.hpp>
 
//==================================================
// WARNING WARNING WARNING WARNING WARNING WARNING
//==================================================
// This header file must not be included by another
// header file that will be exposed to users.
// If so, this propagates the need for phreeqc
// header files to available in the user system.
//==================================================
 
namespace Reaktoro {
namespace PhreeqcUtils {
 
auto load(PHREEQC& phreeqc, String database) -> void;
 
auto execute(PHREEQC& phreeqc, String input, String output) -> void;
 
auto findElement(const PHREEQC& phreeqc, String name) -> PhreeqcElement*;
 
auto findSpecies(const PHREEQC& phreeqc, String name) -> PhreeqcSpecies*;
 
auto findPhase(const PHREEQC& phreeqc, String name) -> PhreeqcPhase*;
 
auto isAqueousSpecies(const PhreeqcSpecies* species) -> bool;
 
auto isGaseousSpecies(const PhreeqcPhase* phase) -> bool;
 
auto isMineralSpecies(const PhreeqcPhase* phase) -> bool;
 
auto isExchangeSpecies(const PhreeqcSpecies* species) -> bool;
 
auto isSurfaceSpecies(const PhreeqcSpecies* species) -> bool;
 
auto symbol(const PhreeqcElement* species) -> String;
 
auto name(const PhreeqcElement* species) -> String;
 
auto molarMass(const PhreeqcElement* species) -> double;
 
auto name(const PhreeqcPhase* phase) -> String;
 
auto name(const PhreeqcSpecies* species) -> String;
 
auto name(const PhreeqcPhase* phase) -> String;
 
auto formula(const PhreeqcSpecies* species) -> String;
 
auto formula(const PhreeqcPhase* phase) -> String;
 
auto elements(const PhreeqcSpecies* species) -> Map<PhreeqcElement*, double>;
 
auto elements(const PhreeqcPhase* phase) -> Map<PhreeqcElement*, double>;
 
auto charge(const PhreeqcSpecies* species) -> double;
 
auto charge(const PhreeqcPhase* phase) -> double;
 
auto aggregateState(const PhreeqcSpecies* species) -> AggregateState;
 
auto aggregateState(const PhreeqcPhase* phase) -> AggregateState;
 
auto stoichiometry(const PhreeqcSpecies* species, String name) -> double;
 
auto stoichiometry(const PhreeqcPhase* phase, String name) -> double;
 
auto reactionEquation(const PhreeqcSpecies* species) -> Pairs<String, double>;
 
auto reactionEquation(const PhreeqcPhase* phase) -> Pairs<String, double>;
 
auto reactants(const PhreeqcSpecies* species) -> Pairs<PhreeqcSpecies*, double>;
 
auto reactants(const PhreeqcPhase* phase) -> Pairs<PhreeqcSpecies*, double>;
 
auto isMasterSpecies(const PhreeqcSpecies* species) -> bool;
 
auto isMasterSpecies(const PhreeqcPhase* phase) -> bool;
 
auto index(String name, const Vec<PhreeqcSpecies*>& species) -> std::size_t;
 
auto index(String name, const Vec<PhreeqcPhase*>& phases) -> std::size_t;
 
auto activeAqueousSpecies(const PHREEQC& phreeqc) -> Vec<PhreeqcSpecies*>;
 
auto activeExchangeSpecies(const PHREEQC& phreeqc) -> Vec<PhreeqcSpecies*>;
 
auto activeProductSpecies(const PHREEQC& phreeqc) -> Vec<PhreeqcSpecies*>;
 
auto activeGaseousSpecies(const PHREEQC& phreeqc) -> Vec<PhreeqcPhase*>;
 
auto activePhasesInEquilibriumPhases(const PHREEQC& phreeqc) -> Vec<PhreeqcPhase*>;
 
auto activePhasesInSaturationList(const PHREEQC& phreeqc) -> Vec<PhreeqcPhase*>;
 
auto speciesAmounts(const PHREEQC& phreeqc, const Vec<PhreeqcSpecies*>& species) -> ArrayXd;
 
auto speciesAmounts(const PHREEQC& phreeqc, const Vec<PhreeqcPhase*>& phases) -> ArrayXd;
 
} // namespace PhreeqcUtils
} // namespace Reaktoro