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feature/rapid equilibrium reactions for CSTR #324

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feature/rapid equilibrium reactions for CSTR #324

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6a4367e
Restart implementation
AntoniaBerger Jan 15, 2025
e17e097
changed residual, jacobi and jacobi derivativ to handle consvered moi…
AntoniaBerger Jan 21, 2025
bbb83bf
Progress of the week: add functionality for consisitent intialisation
AntoniaBerger Jan 24, 2025
0b3aaa4
edded leanConsistenInitalisationTimeDerivative, fixed some bugs
AntoniaBerger Jan 31, 2025
69f453c
Jacobian with CM is now independet from jacobian in generell case
AntoniaBerger Feb 4, 2025
98dd395
first version of interface
AntoniaBerger Feb 4, 2025
c7a8d80
little changes
AntoniaBerger Feb 5, 2025
cc4c251
restructre residum
AntoniaBerger Feb 7, 2025
debd5cb
fix jacobian bug
AntoniaBerger Feb 7, 2025
8b64fc1
fix Consistent initalisation
AntoniaBerger Feb 11, 2025
be69201
add characterisation map for dynamic, conserv and algebraic state ent…
AntoniaBerger Feb 13, 2025
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8 changes: 8 additions & 0 deletions src/libcadet/Memory.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -353,6 +353,14 @@ namespace cadet

explicit operator T*() const { return _ptr; }

// method to copy elements from std::vector
void copyFromVector(const std::vector<T>& vec) {
if (vec.size() > _numElements) {
throw std::out_of_range("Vector size exceeds BufferedArray size");
}
std::copy(vec.begin(), vec.end(), _ptr);
}

private:
BufferedArray(T* ptr, unsigned int numElements) : _ptr(ptr), _numElements(numElements) { }

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32 changes: 30 additions & 2 deletions src/libcadet/model/ReactionModel.hpp
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Expand Up @@ -212,6 +212,14 @@ class IDynamicReactionModel

virtual int residualLiquidAdd(double t, unsigned int secIdx, const ColumnPosition& colPos, double const* y,
double* res, double factor, LinearBufferAllocator workSpace) const = 0;


virtual int quasiStationaryFlux(double t, unsigned int secIdx, const ColumnPosition& colPos, active const* y,
Eigen::Map<Eigen::VectorXd> fluxes, int const* mapQSReac, LinearBufferAllocator workSpace) = 0;

virtual int quasiStationaryFlux(double t, unsigned int secIdx, const ColumnPosition& colPos, double const* y,
Eigen::Map<Eigen::VectorXd> fluxes, int const* mapQSReac, LinearBufferAllocator workSpace) = 0;


/**
* @brief Adds the analytical Jacobian of the reaction terms for one liquid phase cell
Expand All @@ -237,9 +245,24 @@ class IDynamicReactionModel
virtual void analyticJacobianLiquidAdd(double t, unsigned int secIdx, const ColumnPosition& colPos, double const* y, double factor, linalg::BandMatrix::RowIterator jac, LinearBufferAllocator workSpace) const = 0;
virtual void analyticJacobianLiquidAdd(double t, unsigned int secIdx, const ColumnPosition& colPos, double const* y, double factor, linalg::DenseBandedRowIterator jac, LinearBufferAllocator workSpace) const = 0;
virtual void analyticJacobianLiquidAdd(double t, unsigned int secIdx, const ColumnPosition& colPos, double const* y, double factor, linalg::BandedSparseRowIterator jac, LinearBufferAllocator workSpace) const = 0;
#ifdef ENABLE_DG

virtual void analyticQuasiSteadyJacobianLiquid(double t, unsigned int secIdx, const ColumnPosition& colPos, double const* y, int state, int reaction, linalg::BandMatrix::RowIterator jac, LinearBufferAllocator workSpace) const = 0;
virtual void analyticQuasiSteadyJacobianLiquid(double t, unsigned int secIdx, const ColumnPosition& colPos, double const* y, int state, int reaction, linalg::DenseBandedRowIterator jac, LinearBufferAllocator workSpace) const = 0;
virtual void analyticQuasiSteadyJacobianLiquid(double t, unsigned int secIdx, const ColumnPosition& colPos, double const* y, int state, int reaction, linalg::BandedSparseRowIterator jac, LinearBufferAllocator workSpace) const = 0;

virtual void analyticJacobianLiquidSingleFluxAdd(double t, unsigned int secIdx, const ColumnPosition& colPos, double const* y, int state, int reaction, linalg::BandMatrix::RowIterator jac, LinearBufferAllocator workSpace) const = 0;
virtual void analyticJacobianLiquidSingleFluxAdd(double t, unsigned int secIdx, const ColumnPosition& colPos, double const* y, int state, int reaction, linalg::DenseBandedRowIterator jac, LinearBufferAllocator workSpace) const = 0;
virtual void analyticJacobianLiquidSingleFluxAdd(double t, unsigned int secIdx, const ColumnPosition& colPos, double const* y, int state, int reaction, linalg::BandedSparseRowIterator jac, LinearBufferAllocator workSpace) const = 0;

virtual void fillConservedMoietiesBulk(Eigen::MatrixXd& M, unsigned int & QSReaction, std::vector<int>& _QsCompBulk) = 0;

virtual void timeDerivativeQuasiStationaryReaction(double t, unsigned int secIdx, const ColumnPosition& colPos, double const* y, double* dReacDt, LinearBufferAllocator workSpace) = 0;

virtual int const* reactionQuasiStationarity() const = 0;
#ifdef ENABLE_DG
virtual void analyticJacobianLiquidAdd(double t, unsigned int secIdx, const ColumnPosition& colPos, double const* y, double factor, linalg::BandedEigenSparseRowIterator jac, LinearBufferAllocator workSpace) const = 0;
#endif

#endif

/**
* @brief Evaluates the residual for one combined phase cell
Expand Down Expand Up @@ -314,6 +337,11 @@ class IDynamicReactionModel
* @return Number of reactions
*/
virtual unsigned int numReactionsCombined() const CADET_NOEXCEPT = 0;

/**
* @brief Returns wheather liquid reactions are in quasi-stationary state
* @return boolean
*/

protected:
};
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