Add an exchange module for the MCT (#257)

Key changes :

* Add PhaseTransitionModel.hpp and first changes for Linear Exchange

* Add comments for possible changes

* Add comments where to add exchange modul

* Add linear flux residual to MCT

* Add jacobian to MCT modul

---------

Co-authored-by: Jan Breuer <[email protected]>

include/cadet/cadet.hpp

@@ -16,7 +16,7 @@
  * 
  * @authors    Please refer to CONTRIBUTING.md
  * @version    5.0.1
- * @date       2008-2024
+ * @date       2008-present
  * @copyright  GNU General Public License v3.0 (or, at your option, any later version).
  */
 

src/libcadet/CMakeLists.txt

@@ -101,6 +101,11 @@ set(LIBCADET_BINDINGMODEL_SOURCES
 	${CMAKE_SOURCE_DIR}/src/libcadet/model/binding/HICWaterOnHydrophobicSurfacesBinding.cpp
 	${CMAKE_SOURCE_DIR}/src/libcadet/model/binding/HICConstantWaterActivityBinding.cpp
 )
+set(LIBCADET_EXCHANGEMODEL_SOURCES
+	${CMAKE_SOURCE_DIR}/src/libcadet/model/exchange/LinearExchange.cpp
+)
+
+
 
 # LIBCADET_REACTIONMODEL_SOURCES holds all source files of reaction models
 set(LIBCADET_REACTIONMODEL_SOURCES
@@ -123,6 +128,7 @@ set(LIBCADET_SOURCES
 	${CMAKE_SOURCE_DIR}/src/libcadet/AdUtils.cpp
 	${CMAKE_SOURCE_DIR}/src/libcadet/Weno.cpp
 	${CMAKE_SOURCE_DIR}/src/libcadet/BindingModelFactory.cpp
+	${CMAKE_SOURCE_DIR}/src/libcadet/ExchangeModelFactory.cpp
 	${CMAKE_SOURCE_DIR}/src/libcadet/ReactionModelFactory.cpp
 	${CMAKE_SOURCE_DIR}/src/libcadet/ParameterDependenceFactory.cpp
 	${CMAKE_SOURCE_DIR}/src/libcadet/graph/GraphAlgos.cpp

src/libcadet/ConfigurationHelper.hpp

@@ -30,6 +30,7 @@ class IExternalFunction;
 	namespace model
 	{
 		class IBindingModel;
+		class IExchangeModel;
 		class IDynamicReactionModel;
 		class IParameterStateDependence;
 		class IParameterParameterDependence;
@@ -58,6 +59,9 @@ class IConfigHelper
 	 */
 	virtual model::IBindingModel* createBindingModel(const std::string& name) const = 0;
 
+	virtual model::IExchangeModel* createExchangeModel(const std::string& name) const = 0;
+
+
 	/**
 	 * @brief Checks if there is an IBindingModel of the given @p name
 	 * @param [in] name Name of the IBindingModel object

src/libcadet/ExchangeModelFactory.cpp

@@ -0,0 +1,74 @@
+// =============================================================================
+//  CADET
+//  
+//  Copyright © 2008-present: The CADET-Core Authors
+//            Please see the AUTHORS.md file.
+//  
+//  All rights reserved. This program and the accompanying materials
+//  are made available under the terms of the GNU Public License v3.0 (or, at
+//  your option, any later version) which accompanies this distribution, and
+//  is available at http://www.gnu.org/licenses/gpl.html
+// =============================================================================
+
+#include "ExchangeModelFactory.hpp"
+#include "cadet/Exceptions.hpp"
+
+
+namespace cadet
+{
+	namespace model
+	{
+		namespace exchange
+		{
+			void registerLinearExModel(std::unordered_map<std::string, std::function<model::IExchangeModel* ()>>& exchange);
+		}
+	}
+
+	ExchangeModelFactory::ExchangeModelFactory()
+	{
+		// Register all ExchangeModels here
+		model::exchange::registerLinearExModel(_exchangeModels);
+
+	}
+
+	ExchangeModelFactory::~ExchangeModelFactory() { }
+
+	template <class ExchangeModel_t>
+	void ExchangeModelFactory::registerModel(const std::string& name)
+	{
+		_exchangeModels[name] = []() { return new ExchangeModel_t(); };
+	}
+
+	template <class ExchangeModel_t>
+	void ExchangeModelFactory::registerModel()
+	{
+		registerModel<ExchangeModel_t>(ExchangeModel_t::identifier());
+	}
+
+	model::IExchangeModel* ExchangeModelFactory::create(const std::string& name) const
+	{
+		const auto it = _exchangeModels.find(name);
+		if (it == _exchangeModels.end())
+		{
+			// ExchangeModel was not found
+			return nullptr;
+		}
+
+		// Call factory function (thanks to type erasure of std::function we can store 
+		// all factory functions in one container)
+		return it->second();
+	}
+
+	void ExchangeModelFactory::registerModel(const std::string& name, std::function<model::IExchangeModel*()> factory)
+	{
+		if (_exchangeModels.find(name) == _exchangeModels.end())
+			_exchangeModels[name] = factory;
+		else
+			throw InvalidParameterException("IExchange implementation with the name " + name + " is already registered and cannot be overwritten");
+	}
+
+	bool ExchangeModelFactory::exists(const std::string& name) const
+	{
+		return _exchangeModels.find(name) != _exchangeModels.end();
+	}
+} // namespace cadet

src/libcadet/ExchangeModelFactory.hpp

@@ -0,0 +1,90 @@
+// =============================================================================
+//  CADET
+//  
+//  Copyright © 2008-present: The CADET-Core Authors
+//            Please see the AUTHORS.md file.
+//  
+//  All rights reserved. This program and the accompanying materials
+//  are made available under the terms of the GNU Public License v3.0 (or, at
+//  your option, any later version) which accompanies this distribution, and
+//  is available at http://www.gnu.org/licenses/gpl.html
+// =============================================================================
+
+/**
+ * @file 
+ * Defines the ExchangeModelFactory
+ */
+
+#ifndef LIBCADET_EXCHANGEMODELFACTORY_HPP_
+#define LIBCADET_EXCHANGEMODELFACTORY_HPP_
+
+#include <string>
+#include <unordered_map>
+#include <functional>
+
+namespace cadet
+{
+
+	namespace model
+	{
+		class IExchangeModel;
+	}
+
+	/**
+	 * @brief Creates Exchange models
+	 */
+	class ExchangeModelFactory
+	{
+	public:
+		/**
+		 * @brief Construct the ExchangeModelFactory
+		 * @details All internal exchange models are registered here.
+		 */
+		ExchangeModelFactory();
+
+		~ExchangeModelFactory();
+
+		/**
+		 * @brief Creates exchange models with the given @p name
+		 * @param [in] name Name of the exchange model
+		 * @return The exchange model or @c NULL if a exchange model with this name does not exist
+		 */
+		model::IExchangeModel* create(const std::string& name) const;
+
+		/**
+		 * @brief Registers the given exchange model implementation
+		 * @param [in] name Name of the IExchangeModel implementation
+		 * @param [in] factory Function that creates an object of the IExchangeModel class
+		 */
+		void registerModel(const std::string& name, std::function<model::IExchangeModel*()> factory);
+
+		/**
+		 * @brief Returns whether a exchange model of the given name @p name exists
+		 * @param [in] name Name of the exchange model
+		 * @return @c true if a exchange model of this name exists, otherwise @c false
+		 */
+		bool exists(const std::string& name) const;
+	protected:
+
+		/**
+		 * @brief Registers an IExchangeModel
+		 * @param [in] name Name of the exchange model
+		 * @tparam ExchangeModel_t Type of the exchange model
+		 */
+		template <class ExchangeModel_t>
+		void registerModel(const std::string& name);
+
+		/**
+		 * @brief Registers an IExchangeModel
+		 * @details The name of the exchange model is inferred from the static function IExchangeModel::identifier().
+		 * @tparam ExchangeModel_t Type of the exchange model
+		 */
+		template <class ExchangeModel_t>
+		void registerModel();
+
+		std::unordered_map<std::string, std::function<model::IExchangeModel* ()>> _exchangeModels; //!< Map with factory functions
+	};
+
+} // namespace cadet
+
+#endif  // LIBCADET_EXCHANGEMODELFACTORY_HPP_

src/libcadet/HighResKoren.hpp

@@ -1,8 +1,8 @@
 // =============================================================================
 //  CADET
 //  
-//  Copyright © 2008-2022: 2008-present: The CADET-Core Authors
-//            Please see the AUTHORS and CONTRIBUTORS file.
+//  Copyright © 2008-present: 2008-present: The CADET-Core Authors
+//            Please see the AUTHORS.md file.
 //  
 //  All rights reserved. This program and the accompanying materials
 //  are made available under the terms of the GNU Public License v3.0 (or, at

src/libcadet/ModelBuilderImpl.cpp

@@ -255,6 +255,11 @@ namespace cadet
 		return _bindingModels.create(name);
 	}
 
+	model::IExchangeModel* ModelBuilder::createExchangeModel(const std::string& name) const
+	{
+		return _exchangeModels.create(name);
+	}
+
 	bool ModelBuilder::isValidBindingModel(const std::string& name) const
 	{
 		return _bindingModels.exists(name);

src/libcadet/ModelBuilderImpl.hpp

@@ -20,6 +20,7 @@
 
 #include "cadet/ModelBuilder.hpp"
 #include "BindingModelFactory.hpp"
+#include "ExchangeModelFactory.hpp"
 #include "ReactionModelFactory.hpp"
 #include "ParameterDependenceFactory.hpp"
 #include "ConfigurationHelper.hpp"
@@ -60,6 +61,7 @@ class ModelBuilder : public IModelBuilder, public IConfigHelper
 
 	virtual IInletProfile* createInletProfile(const std::string& type) const;
 	virtual model::IBindingModel* createBindingModel(const std::string& name) const;
+	virtual model::IExchangeModel* createExchangeModel(const std::string& name) const;
 	virtual bool isValidBindingModel(const std::string& name) const;
 	virtual model::IDynamicReactionModel* createDynamicReactionModel(const std::string& name) const;
 	virtual bool isValidDynamicReactionModel(const std::string& name) const;
@@ -88,6 +90,7 @@ class ModelBuilder : public IModelBuilder, public IConfigHelper
 	void registerModel();
 
 	BindingModelFactory _bindingModels; //!< Factory for IBindingModel implementations
+	ExchangeModelFactory _exchangeModels; //!< Factory for IExchangeModel implementations
 	ReactionModelFactory _reactionModels; //!< Factory for IDynamicReactionModel implementations
 	ParameterDependenceFactory _paramDeps; //!< Factory for IParameterStateDependence implementations
 

src/libcadet/model/ExchangeModel.hpp

@@ -0,0 +1,73 @@
+// =============================================================================
+//  CADET
+//
+//  Copyright © 2008-present: The CADET-Core Authors
+//            Please see the AUTHORS.md file.
+//
+//  All rights reserved. This program and the accompanying materials
+//  are made available under the terms of the GNU Public License v3.0 (or, at
+//  your option, any later version) which accompanies this distribution, and
+//  is available at http://www.gnu.org/licenses/gpl.html
+// =============================================================================
+
+/**
+ * @file
+ * Defines the ExchangeModel interface.
+ */
+
+#ifndef LIBCADET_EXCHANGEMODELINTERFACE_HPP_
+#define LIBCADET_EXCHANGEMODELINTERFACE_HPP_
+
+#include <unordered_map>
+
+#include "CompileTimeConfig.hpp"
+#include "cadet/ParameterProvider.hpp"
+#include "cadet/ParameterId.hpp"
+#include "linalg/DenseMatrix.hpp"
+#include "linalg/BandMatrix.hpp"
+
+#ifdef ENABLE_DG
+	#include "linalg/BandedEigenSparseRowIterator.hpp"
+#endif
+
+#include "AutoDiff.hpp"
+#include "SimulationTypes.hpp"
+#include "Memory.hpp"
+
+namespace cadet
+{
+
+class IParameterProvider;
+class IExternalFunction;
+
+struct ColumnPosition;
+
+namespace model
+{
+
+class IExchangeModel
+{
+public:
+
+	virtual ~IExchangeModel() CADET_NOEXCEPT { }
+
+	virtual const char* name() const CADET_NOEXCEPT = 0;
+
+	//virtual bool requiresConfiguration() const CADET_NOEXCEPT = 0;
+
+	virtual bool configureModelDiscretization(IParameterProvider& paramProvider, unsigned int nComp, unsigned int nChannel, unsigned int nCol) = 0;
+
+	virtual bool configure(IParameterProvider& paramProvider, UnitOpIdx unitOpIdx) = 0;
+
+	virtual int residual(active const* y, active* res, WithParamSensitivity, bool wantJac, linalg::BandedSparseRowIterator jacBegin) const = 0;
+	virtual int residual(active const* y, active* res, WithoutParamSensitivity, bool wantJac, linalg::BandedSparseRowIterator jacBegin) const = 0;
+	virtual int residual(double const* y, active* res, WithParamSensitivity, bool wantJac, linalg::BandedSparseRowIterator jacBegin) const = 0;
+	virtual int residual(double const* y, double* res, WithoutParamSensitivity, bool wantJac, linalg::BandedSparseRowIterator jacBegin) const = 0;
+
+protected:
+};
+
+} // namespace model
+} // namespace cadet
+
+#endif  // LIBCADET_EXCHANGEMODELINTERFACE_HPP_

src/libcadet/model/ModelUtils.hpp

@@ -82,6 +82,17 @@ inline unsigned int numBoundStates(unsigned int const* const nBound, unsigned in
 	return totalBound;
 }
 
+/**
+ * @brief Returns the number of channel states for each component
+ * @param [in] nChannel Number of channels
+ * @param [in] nComp Number of components
+ * @return Number of channel states of each component
+ */
+inline unsigned int numExchangeStates(unsigned int nChannel, unsigned int nComp)
+{
+	return nChannel * nComp;
+}
+
 /**
  * @brief Returns the number of binding components (i.e., components that have at least @c 1 bound state)
  * @param [in] nBound Array with number of bound states for each component