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Implements MoleReactor and ConstPressureMoleReactor, tests, and docs.
This commit implements MoleReactor and ConstPressureMoleReactor classes, it adds the appropriate python interfaces for them, it also adds a test comparing surface chemistry of mole reactors to traditional reactors. test_component_names had a bug because the network was not initialized so self.net.n_vars was 0 and the loop was never entered. Adding a line to initialize the network reveal that the test failed for IdealGasMoleReactor so the appropriate lines were added to fix it. Add wrappers for Extensible...MoleReactor, update docs, comment fixes.
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| //! @file ConstPressureMoleReactor.h | ||
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| // This file is part of Cantera. See License.txt in the top-level directory or | ||
| // at https://cantera.org/license.txt for license and copyright information. | ||
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| #ifndef CT_CONSTPRESSMOLE_REACTOR_H | ||
| #define CT_CONSTPRESSMOLE_REACTOR_H | ||
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| #include "cantera/zeroD/MoleReactor.h" | ||
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| namespace Cantera | ||
| { | ||
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| /*! | ||
| * ConstPressureMoleReactor is a class for constant-pressure reactors | ||
| * which use a state of moles. | ||
| */ | ||
| class ConstPressureMoleReactor : public MoleReactor | ||
| { | ||
| public: | ||
| ConstPressureMoleReactor() {} | ||
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| virtual std::string type() const { | ||
| return "ConstPressureMoleReactor"; | ||
| }; | ||
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| virtual size_t componentIndex(const std::string& nm) const; | ||
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| virtual std::string componentName(size_t k); | ||
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| virtual void getState(double* y); | ||
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| virtual void initialize(double t0 = 0.0); | ||
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| virtual void eval(double t, double* LHS, double* RHS); | ||
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| virtual void updateState(double* y); | ||
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| protected: | ||
| const size_t m_sidx = 1; | ||
| }; | ||
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| } | ||
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| #endif |
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| //! @file ConstPressureMoleReactor.cpp A constant pressure | ||
| //! zero-dimensional reactor with moles as the state | ||
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| // This file is part of Cantera. See License.txt in the top-level directory or | ||
| // at https://cantera.org/license.txt for license and copyright information. | ||
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| #include "cantera/zeroD/Wall.h" | ||
| #include "cantera/zeroD/FlowDevice.h" | ||
| #include "cantera/zeroD/ConstPressureMoleReactor.h" | ||
| #include "cantera/base/utilities.h" | ||
| #include "cantera/thermo/SurfPhase.h" | ||
| #include "cantera/kinetics/Kinetics.h" | ||
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| using namespace std; | ||
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| namespace Cantera | ||
| { | ||
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| void ConstPressureMoleReactor::getState(double* y) | ||
| { | ||
| if (m_thermo == 0) { | ||
| throw CanteraError("ConstPressureMoleReactor::getState", | ||
| "Error: reactor is empty."); | ||
| } | ||
| m_thermo->restoreState(m_state); | ||
| // set mass to be used in getMoles function | ||
| m_mass = m_thermo->density() * m_vol; | ||
| // set the first array element to enthalpy | ||
| y[0] = m_thermo->enthalpy_mass() * m_thermo->density() * m_vol; | ||
| // get moles of species in remaining state | ||
| getMoles(y + m_sidx); | ||
| // set the remaining components to the surface species moles on the walls | ||
| getSurfaceInitialConditions(y+m_nsp+m_sidx); | ||
| } | ||
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| void ConstPressureMoleReactor::initialize(double t0) | ||
| { | ||
| MoleReactor::initialize(t0); | ||
| m_nv -= 1; // const pressure system loses 1 more variable from MoleReactor | ||
| } | ||
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| void ConstPressureMoleReactor::updateState(double* y) | ||
| { | ||
| // the components of y are: [0] the enthalpy, [1...K+1) are the | ||
| // moles of each species, and [K+1...] are the moles of surface | ||
| // species on each wall. | ||
| setMassFromMoles(y + m_sidx); | ||
| m_thermo->setMolesNoTruncate(y + m_sidx); | ||
| if (m_energy) { | ||
| m_thermo->setState_HP(y[0] / m_mass, m_pressure); | ||
| } else { | ||
| m_thermo->setPressure(m_pressure); | ||
| } | ||
| m_vol = m_mass / m_thermo->density(); | ||
| updateConnected(false); | ||
| updateSurfaceState(y + m_nsp + m_sidx); | ||
| } | ||
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| void ConstPressureMoleReactor::eval(double time, double* LHS, double* RHS) | ||
| { | ||
| double* dndt = RHS + m_sidx; // kmol per s | ||
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| evalWalls(time); | ||
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| m_thermo->restoreState(m_state); | ||
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| const vector_fp& imw = m_thermo->inverseMolecularWeights(); | ||
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| if (m_chem) { | ||
| m_kin->getNetProductionRates(&m_wdot[0]); // "omega dot" | ||
| } | ||
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| // evaluate reactor surfaces | ||
| evalSurfaces(LHS + m_nsp + m_sidx, RHS + m_nsp + m_sidx, m_sdot.data()); | ||
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| // external heat transfer | ||
| double dHdt = m_Qdot; | ||
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| for (size_t n = 0; n < m_nsp; n++) { | ||
| // production in gas phase and from surfaces | ||
| dndt[n] = m_wdot[n] * m_vol + m_sdot[n]; | ||
| } | ||
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| // add terms for outlets | ||
| for (auto outlet : m_outlet) { | ||
| // determine enthalpy contribution | ||
| dHdt -= outlet->massFlowRate() * m_enthalpy; | ||
| // flow of species into system and dilution by other species | ||
| for (size_t n = 0; n < m_nsp; n++) { | ||
| dndt[n] -= outlet->outletSpeciesMassFlowRate(n) * imw[n]; | ||
| } | ||
| } | ||
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| // add terms for inlets | ||
| for (auto inlet : m_inlet) { | ||
| // enthalpy contribution from inlets | ||
| dHdt += inlet->enthalpy_mass() * inlet->massFlowRate(); | ||
| // flow of species into system and dilution by other species | ||
| for (size_t n = 0; n < m_nsp; n++) { | ||
| dndt[n] += inlet->outletSpeciesMassFlowRate(n) * imw[n]; | ||
| } | ||
| } | ||
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| if (m_energy) { | ||
| RHS[0] = dHdt; | ||
| } else { | ||
| RHS[0] = 0.0; | ||
| } | ||
| } | ||
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| size_t ConstPressureMoleReactor::componentIndex(const string& nm) const | ||
| { | ||
| size_t k = speciesIndex(nm); | ||
| if (k != npos) { | ||
| return k + m_sidx; | ||
| } else if (nm == "enthalpy") { | ||
| return 0; | ||
| } else { | ||
| return npos; | ||
| } | ||
| } | ||
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| std::string ConstPressureMoleReactor::componentName(size_t k) { | ||
| if (k == 0) { | ||
| return "enthalpy"; | ||
| } else if (k >= m_sidx && k < neq()) { | ||
| k -= m_sidx; | ||
| if (k < m_thermo->nSpecies()) { | ||
| return m_thermo->speciesName(k); | ||
| } else { | ||
| k -= m_thermo->nSpecies(); | ||
| } | ||
| for (auto& S : m_surfaces) { | ||
| ThermoPhase* th = S->thermo(); | ||
| if (k < th->nSpecies()) { | ||
| return th->speciesName(k); | ||
| } else { | ||
| k -= th->nSpecies(); | ||
| } | ||
| } | ||
| } | ||
| throw CanteraError("ConstPressureMoleReactor::componentName", | ||
| "Index is out of bounds."); | ||
| } | ||
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| } |
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