ChemicalOutput.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
 
// // C++ includes
// #include <memory>
// #include <vector>
// #include <sstream>
// #include <string>
 
// namespace Reaktoro {
 
// // Forward declarations
// class ChemicalState;
// class ChemicalSystem;
// class ReactionSystem;
// class StringList;
 
// /// A type used to output sequence of chemical states to a file or terminal.
// class ChemicalOutput
// {
// public:
//     /// Construct a default ChemicalOutput instance.
//     ChemicalOutput();
 
//     /// Construct a ChemicalOutput instance with given ChemicalSystem instance.
//     explicit ChemicalOutput(const ChemicalSystem& system);
 
//     /// Construct a ChemicalOutput instance with given ReactionSystem instance.
//     explicit ChemicalOutput(const ReactionSystem& reactions);
 
//     /// Destroy this ChemicalOutput instance.
//     virtual ~ChemicalOutput();
 
//     /// Set the name of the output file.
//     auto filename(std::string filename) -> void;
 
//     /// Return the name of the output file.
//     auto filename() const -> std::string;
 
//     /// Set a sufix word to the output file name.
//     auto suffix(std::string name) -> void;
 
//     /// Return the suffix word of the output file name.
//     auto suffix() const -> std::string;
 
//     /// Return the base name of output file name.
//     auto basename() const -> std::string;
 
//     /// Return the extension name of output file name.
//     auto extension() const -> std::string;
 
//     /// Add a quantity to be output.
//     /// @param quantity The quantity name.
//     auto add(std::string quantity) -> void;
 
//     /// Add a quantity to be output.
//     /// @param quantity The quantity name.
//     /// @param label The label to be used in the headings.
//     auto add(std::string quantity, std::string label) -> void;
 
//     /// Set the titles of extra columns in the output file.
//     auto attachments(std::vector<std::string> titles) -> void;
 
//     /// Attach value to extra column data in the output file.
//     auto attach(int value) -> void;
 
//     /// Attach extra column data in the output file.
//     auto attach(double value) -> void;
 
//     /// Attach extra column data in the output file.
//     auto attach(std::string value) -> void;
 
//     /// Set the floating-point precision in the output.
//     auto precision(int val) -> void;
 
//     /// Enable or disable output in scientific format.
//     auto scientific(bool enable) -> void;
 
//     /// Enable or disable the output to the terminal.
//     auto terminal(bool enabled) -> void;
 
//     /// Return the name of the quantities in the output file.
//     auto quantities() const -> std::vector<std::string>;
 
//     /// Return the headings of the output file.
//     auto headings() const -> std::vector<std::string>;
 
//     /// Open the output file.
//     auto open() -> void;
 
//     /// Update the output with a new chemical state and its tag.
//     auto update(const ChemicalState& state, double t) -> void;
 
//     /// Close the output file.
//     auto close() -> void;
 
//     /// Convert this ChemicalOutput instance to bool.
//     operator bool() const;
 
// private:
//     struct Impl;
 
//     std::shared_ptr<Impl> pimpl;
// };
 
// } // namespace Reaktoro