Utils.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/Types.hpp>
#include <Reaktoro/Common/Matrix.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalFormula;
class ChemicalSystem;
class ElementList;
class Phase;
class PhaseList;
class Reaction;
class ReactionList;
class SpeciesList;
class Surface;
class SurfaceList;
 
namespace detail {
 
//=================================================================================================
// AUXILIARY METHODS RELATED TO SPECIES AMOUNTS
//=================================================================================================
 
auto molarMasses(SpeciesList const& species) -> ArrayXd;
 
auto computeSpeciesAmount(ChemicalSystem const& system, Index ispecies, real value, Chars unit) -> real;
 
//=================================================================================================
// AUXILIARY INDEX RESOLUTION METHODS THAT DO NOT RAISE ERROR
//=================================================================================================
 
auto resolveElementIndex(ElementList const& elementlist, StringOrIndex const& element) -> Index;
 
auto resolveElementIndex(ChemicalSystem const& system, StringOrIndex const& element) -> Index;
 
auto resolveElementIndex(Phase const& phase, StringOrIndex const& element) -> Index;
 
auto resolveSpeciesIndex(SpeciesList const& specieslist, StringOrIndex const& species) -> Index;
 
auto resolveSpeciesIndex(ChemicalSystem const& system, StringOrIndex const& species) -> Index;
 
auto resolveSpeciesIndex(Phase const& phase, StringOrIndex const& species) -> Index;
 
auto resolvePhaseIndex(PhaseList const& phaselist, StringOrIndex const& phase) -> Index;
 
auto resolvePhaseIndex(ChemicalSystem const& system, StringOrIndex const& phase) -> Index;
 
auto resolveReactionIndex(ReactionList const& reactionlist, StringOrIndex const& reaction) -> Index;
 
auto resolveReactionIndex(ChemicalSystem const& system, StringOrIndex const& reaction) -> Index;
 
auto resolveSurfaceIndex(SurfaceList const& surfacelist, StringOrIndex const& surface) -> Index;
 
auto resolveSurfaceIndex(ChemicalSystem const& system, StringOrIndex const& surface) -> Index;
 
//=================================================================================================
// AUXILIARY INDEX RESOLUTION METHODS THAT RAISE ERROR
//=================================================================================================
 
auto resolveElementIndexOrRaiseError(ElementList const& elementlist, StringOrIndex const& element, String const& errormsg = "") -> Index;
 
auto resolveElementIndexOrRaiseError(ChemicalSystem const& system, StringOrIndex const& element, String const& errormsg = "") -> Index;
 
auto resolveElementIndexOrRaiseError(Phase const& phase, StringOrIndex const& element, String const& errormsg = "") -> Index;
 
auto resolveSpeciesIndexOrRaiseError(SpeciesList const& specieslist, StringOrIndex const& species, String const& errormsg = "") -> Index;
 
auto resolveSpeciesIndexOrRaiseError(ChemicalSystem const& system, StringOrIndex const& species, String const& errormsg = "") -> Index;
 
auto resolveSpeciesIndexOrRaiseError(Phase const& phase, StringOrIndex const& species, String const& errormsg = "") -> Index;
 
auto resolvePhaseIndexOrRaiseError(PhaseList const& phaselist, StringOrIndex const& phase, String const& errormsg = "") -> Index;
 
auto resolvePhaseIndexOrRaiseError(ChemicalSystem const& system, StringOrIndex const& phase, String const& errormsg = "") -> Index;
 
auto resolveReactionIndexOrRaiseError(ReactionList const& reactionlist, StringOrIndex const& reaction, String const& errormsg = "") -> Index;
 
auto resolveReactionIndexOrRaiseError(ChemicalSystem const& system, StringOrIndex const& reaction, String const& errormsg = "") -> Index;
 
auto resolveSurfaceIndexOrRaiseError(SurfaceList const& surfacelist, StringOrIndex const& surface, String const& errormsg = "") -> Index;
 
auto resolveSurfaceIndexOrRaiseError(ChemicalSystem const& system, StringOrIndex const& surface, String const& errormsg = "") -> Index;
 
//=================================================================================================
// AUXILIARY FORMULA MATRIX/VECTOR METHODS
//=================================================================================================
 
auto assembleFormulaVector(ChemicalFormula const& susbtance, ElementList const& elements) -> VectorXd;
 
auto assembleFormulaMatrix(SpeciesList const& species, ElementList const& elements) -> MatrixXd;
 
auto assembleStoichiometricMatrix(ReactionList const& reactions, SpeciesList const& species) -> MatrixXd;
 
//=================================================================================================
// AUXILIARY EXTRACT NAME METHODS
//=================================================================================================
 
auto extractNames(SpeciesList const& list) -> Strings;
 
auto extractNames(ElementList const& list) -> Strings;
 
auto extractNames(PhaseList const& list) -> Strings;
 
//=================================================================================================
// AUXILIARY METHODS FOR IDENTIFICATION OF REACTIVE INTERPHASE SURFACES
//=================================================================================================
 
auto determineReactingPhaseInterfacesInReaction(Reaction const& reaction, PhaseList const& phases) -> Pairs<Index, Index>;
 
auto determineReactingPhaseInterfacesInReactions(Vec<Reaction> const& reactions, PhaseList const& phases) -> Pairs<Index, Index>;
 
auto createSurfacesForReactingPhaseInterfacesInReactions(Vec<Reaction> const& reactions, PhaseList const& phases) -> Vec<Surface>;
 
} // namespace detail
} // namespace Reaktoro