diff --git a/ChemistryLib/CreateChemicalSolverInterface.cpp b/ChemistryLib/CreateChemicalSolverInterface.cpp index d440999141a2cb2066b95098c10aed82341766d5..7a8fd51535fb90fa827f9aaf3514cff39f214a0e 100644 --- a/ChemistryLib/CreateChemicalSolverInterface.cpp +++ b/ChemistryLib/CreateChemicalSolverInterface.cpp @@ -124,10 +124,10 @@ createChemicalSolverInterface<ChemicalSolver::Phreeqc>( *chemical_system, user_punch, use_high_precision, project_file_name); return std::make_unique<PhreeqcIOData::PhreeqcIO>( - std::move(project_file_name), *meshes[mesh.getID()], - std::move(path_to_database), std::move(chemical_system), - std::move(reaction_rates), std::move(surface), std::move(user_punch), - std::move(output), std::move(dump), std::move(knobs)); + std::move(project_file_name), std::move(path_to_database), + std::move(chemical_system), std::move(reaction_rates), + std::move(surface), std::move(user_punch), std::move(output), + std::move(dump), std::move(knobs)); } template <> diff --git a/ChemistryLib/PhreeqcIO.cpp b/ChemistryLib/PhreeqcIO.cpp index cbceada020311e6679f57cb0a39d7c985f53f5ca..4f27d58b915e7507b10cfa277061f3091f26bf1d 100644 --- a/ChemistryLib/PhreeqcIO.cpp +++ b/ChemistryLib/PhreeqcIO.cpp @@ -51,7 +51,6 @@ std::ostream& operator<<(std::ostream& os, } // namespace PhreeqcIO::PhreeqcIO(std::string const project_file_name, - MeshLib::Mesh const& mesh, std::string&& database, std::unique_ptr<ChemicalSystem>&& chemical_system, std::vector<ReactionRate>&& reaction_rates, @@ -61,7 +60,6 @@ PhreeqcIO::PhreeqcIO(std::string const project_file_name, std::unique_ptr<Dump>&& dump, Knobs&& knobs) : _phreeqc_input_file(project_file_name + "_phreeqc.inp"), - _mesh(mesh), _database(std::move(database)), _chemical_system(std::move(chemical_system)), _reaction_rates(std::move(reaction_rates)), @@ -245,7 +243,8 @@ std::ostream& operator<<(std::ostream& os, PhreeqcIO const& phreeqc_io) auto const& reaction_rates = phreeqc_io._reaction_rates; if (!reaction_rates.empty()) { - os << "RATES" << "\n"; + os << "RATES" + << "\n"; os << reaction_rates << "\n"; } @@ -274,8 +273,10 @@ std::ostream& operator<<(std::ostream& os, PhreeqcIO const& phreeqc_io) } } - os << "USE solution none" << "\n"; - os << "END" << "\n\n"; + os << "USE solution none" + << "\n"; + os << "END" + << "\n\n"; os << "USE solution " << chemical_system_id + 1 << "\n\n"; @@ -300,7 +301,8 @@ std::ostream& operator<<(std::ostream& os, PhreeqcIO const& phreeqc_io) { kinetic_reactant.print(os, chemical_system_id); } - os << "-steps " << phreeqc_io._dt << "\n" << "\n"; + os << "-steps " << phreeqc_io._dt << "\n" + << "\n"; } auto const& surface = phreeqc_io._surface; @@ -312,13 +314,16 @@ std::ostream& operator<<(std::ostream& os, PhreeqcIO const& phreeqc_io) ? chemical_system_id + 1 : phreeqc_io._num_chemical_systems + chemical_system_id + 1; - os << "-equilibrate with solution " << aqueous_solution_id << "\n"; - os << "-sites_units DENSITY" << "\n"; + os << "-equilibrate with solution " << aqueous_solution_id + << "\n"; + os << "-sites_units DENSITY" + << "\n"; os << surface << "\n"; os << "SAVE solution " << chemical_system_id + 1 << "\n"; } - os << "END" << "\n\n"; + os << "END" + << "\n\n"; } } diff --git a/ChemistryLib/PhreeqcIO.h b/ChemistryLib/PhreeqcIO.h index 5ad64fb8998672b017514c383f0e830d2724d77d..ab15c9d061074e7534d34e75f9d8fd9729abcdae 100644 --- a/ChemistryLib/PhreeqcIO.h +++ b/ChemistryLib/PhreeqcIO.h @@ -35,7 +35,6 @@ class PhreeqcIO final : public ChemicalSolverInterface { public: PhreeqcIO(std::string const project_file_name, - MeshLib::Mesh const& mesh, std::string&& database, std::unique_ptr<ChemicalSystem>&& chemical_system, std::vector<ReactionRate>&& reaction_rates, @@ -83,7 +82,6 @@ private: void setAqueousSolutionsPrevFromDumpFile(); - MeshLib::Mesh const& _mesh; std::string const _database; std::unique_ptr<ChemicalSystem> _chemical_system; std::vector<ReactionRate> const _reaction_rates;