PhreeqcUtils.hpp

// Reaktoro is a unified framework for modeling chemically reactive systems.
//
// Copyright (C) 2014-2018 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
 
// C++ includes
#include <map>
#include <string>
#include <vector>
 
// Reaktoro includes
#include <Reaktoro/Math/Matrix.hpp>
#include <Reaktoro/Common/ScalarTypes.hpp>
 
// Phreeqc includes
#include <Reaktoro/Interfaces/PhreeqcLegacy.hpp>
 
namespace Reaktoro {
 
namespace PhreeqcUtils {
 
auto load(PHREEQC& phreeqc, std::string database) -> void;
 
auto execute(PHREEQC& phreeqc, std::string input, std::string output) -> void;
 
auto findElement(const PHREEQC& phreeqc, std::string name) -> PhreeqcElement*;
 
auto findSpecies(const PHREEQC& phreeqc, std::string name) -> PhreeqcSpecies*;
 
auto findPhase(const PHREEQC& phreeqc, std::string name) -> PhreeqcPhase*;
 
auto elements(const PhreeqcSpecies* species) -> std::map<PhreeqcElement*, double>;
 
auto elements(const PhreeqcPhase* phase) -> std::map<PhreeqcElement*, double>;
 
auto stoichiometry(std::string element, const PhreeqcSpecies* species) -> double;
 
auto stoichiometry(std::string element, const PhreeqcPhase* phase) -> double;
 
auto name(const PhreeqcElement* element) -> std::string;
 
auto name(const PhreeqcSpecies* species) -> std::string;
 
auto name(const PhreeqcPhase* phase) -> std::string;
 
auto reactionEquation(const PhreeqcSpecies* species) -> std::map<std::string, double>;
 
auto reactionEquation(const PhreeqcPhase* phase) -> std::map<std::string, double>;
 
auto isAqueousSpecies(const PhreeqcSpecies* species) -> bool;
 
auto isExchangeSpecies(const PhreeqcSpecies* species) -> bool;
 
auto isGaseousSpecies(const PhreeqcPhase* phase) -> bool;
 
auto isMineralSpecies(const PhreeqcPhase* phase) -> bool;
 
auto index(std::string name, const std::vector<PhreeqcSpecies*>& species) -> unsigned;
 
auto index(std::string name, const std::vector<PhreeqcPhase*>& phases) -> unsigned;
 
auto activeAqueousSpecies(const PHREEQC& phreeqc) -> std::vector<PhreeqcSpecies*>;
 
auto activeExchangeSpecies(const PHREEQC& phreeqc) -> std::vector<PhreeqcSpecies*>;
 
auto activeProductSpecies(const PHREEQC& phreeqc) -> std::vector<PhreeqcSpecies*>;
 
auto activeGaseousSpecies(const PHREEQC& phreeqc) -> std::vector<PhreeqcPhase*>;
 
auto activePhasesInEquilibriumPhases(const PHREEQC& phreeqc) -> std::vector<PhreeqcPhase*>;
 
auto activePhasesInSaturationList(const PHREEQC& phreeqc) -> std::vector<PhreeqcPhase*>;
 
auto speciesAmounts(const PHREEQC& phreeqc, const std::vector<PhreeqcSpecies*>& species) -> Vector;
 
auto speciesAmounts(const PHREEQC& phreeqc, const std::vector<PhreeqcPhase*>& phases) -> Vector;
 
auto lnEquilibriumConstant(const PhreeqcSpecies* species, double T, double P) -> ThermoScalar;
 
auto lnEquilibriumConstant(const PhreeqcPhase* phase, double T, double P) -> ThermoScalar;
 
} // namespace PhreeqcUtils
} // namespace Reaktoro