zerork.hpp

#ifndef ABLATELIBRARY_ZERORKEOS_HPP
#define ABLATELIBRARY_ZERORKEOS_HPP
 
#include <filesystem>
#include <map>
#include <memory>
#include "chemistryModel.hpp"
#include "eos.hpp"
#include "eos/zerork/sourceCalculatorZeroRK.hpp"
#include "monitors/logs/log.hpp"
#include "parameters/parameters.hpp"
#include "utilities/intErrorChecker.hpp"
#include "utilities/vectorUtilities.hpp"
#include "zerork/mechanism.h"
#include "zerork/utilities.h"
#include "zerork_cfd_plugin.h"
 
namespace ablate::eos {
 
class zerorkEOS : public ChemistryModel, public std::enable_shared_from_this<ablate::eos::zerorkEOS> {
   protected:
 
    std::vector<std::string> species;
 
    int nSpc;
 
    //    struct constraints {
    //        PetscInt numberSpecies;
    //    };
 
    // kinetic and elemental data parsing file
    const char* cklogfilename = "mech.cklog";
 
    std::vector<double> stateVector;
 
   public:
    zerorkeos::SourceCalculator::ChemistryConstraints constraints;
    explicit zerorkEOS(std::filesystem::path reactionFile, std::filesystem::path thermoFile, const std::shared_ptr<ablate::parameters::Parameters>& options = {});
 
    std::shared_ptr<zerork::mechanism> mech;
 
    const std::filesystem::path reactionFile;
 
    const std::filesystem::path thermoFile;
    [[nodiscard]] std::map<std::string, double> GetElementInformation() const override;
 
    [[nodiscard]] std::map<std::string, std::map<std::string, int>> GetSpeciesElementalInformation() const override;
 
    [[nodiscard]] std::map<std::string, double> GetSpeciesMolecularMass() const override;
 
    void View(std::ostream& stream) const override;
 
    [[nodiscard]] const std::vector<std::string>& GetSpeciesVariables() const override { return species; }
 
    [[nodiscard]] virtual const std::vector<std::string>& GetProgressVariables() const override { return ablate::utilities::VectorUtilities::Empty<std::string>; }
 
   protected:
    static const inline std::array<std::string, 2> validThermoFileExtensions = {".dat", ".log"};
    //    static const std::string validChemkinFileExtensions = ".inp";
 
    struct FunctionContext {
        // memory access locations for fields
        PetscInt dim;
        PetscInt eulerOffset;
        PetscInt densityYiOffset;
 
        std::shared_ptr<zerork::mechanism> mech;
        PetscInt nSpc;
    };
 
   public:
    // Private static helper functions
    inline const static double TREF = 298.15;
 
    struct ThermodynamicMassFractionFunction {
        PetscErrorCode (*function)(const PetscReal conserved[], const PetscReal yi[], PetscReal* property, void* ctx) = nullptr;
        std::shared_ptr<void> context = nullptr;
        PetscInt propertySize = 1;
    };
 
   public:
    [[nodiscard]] ThermodynamicFunction GetThermodynamicFunction(ThermodynamicProperty property, const std::vector<domain::Field>& fields) const override;
 
    [[nodiscard]] ThermodynamicTemperatureFunction GetThermodynamicTemperatureFunction(ThermodynamicProperty property, const std::vector<domain::Field>& fields) const override;
 
    [[nodiscard]] ThermodynamicMassFractionFunction GetThermodynamicMassFractionFunction(ThermodynamicProperty property, const std::vector<domain::Field>& fields) const;
 
    [[nodiscard]] ThermodynamicTemperatureMassFractionFunction GetThermodynamicTemperatureMassFractionFunction(ThermodynamicProperty property, const std::vector<domain::Field>& fields) const override;
 
    [[nodiscard]] EOSFunction GetFieldFunctionFunction(const std::string& field, ThermodynamicProperty property1, ThermodynamicProperty property2,
                                                       std::vector<std::string> otherProperties) const override;
 
    std::shared_ptr<SourceCalculator> CreateSourceCalculator(const std::vector<domain::Field>& fields, const ablate::domain::Range& cellRange) override;
 
   protected:
    [[nodiscard]] std::shared_ptr<FunctionContext> BuildFunctionContext(ablate::eos::ThermodynamicProperty property, const std::vector<domain::Field>& fields, bool checkDensityYi = true) const;
 
    static PetscErrorCode DensityFunction(const PetscReal conserved[], PetscReal* property, void* ctx);
    static PetscErrorCode TemperatureFunction(const PetscReal conserved[], PetscReal* property, void* ctx);
    static PetscErrorCode PressureFunction(const PetscReal conserved[], PetscReal* property, void* ctx);
    static PetscErrorCode InternalSensibleEnergyFunction(const PetscReal conserved[], PetscReal* property, void* ctx);
    static PetscErrorCode SensibleEnthalpyFunction(const PetscReal conserved[], PetscReal* property, void* ctx);
    static PetscErrorCode SpecificHeatConstantVolumeFunction(const PetscReal conserved[], PetscReal* property, void* ctx);
    static PetscErrorCode SpecificHeatConstantPressureFunction(const PetscReal conserved[], PetscReal* property, void* ctx);
    static PetscErrorCode SpeedOfSoundFunction(const PetscReal conserved[], PetscReal* property, void* ctx);
    static PetscErrorCode SpeciesSensibleEnthalpyFunction(const PetscReal conserved[], PetscReal* property, void* ctx);
    static PetscErrorCode DensityTemperatureFunction(const PetscReal conserved[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode TemperatureTemperatureFunction(const PetscReal conserved[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode PressureTemperatureFunction(const PetscReal conserved[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode InternalSensibleEnergyTemperatureFunction(const PetscReal conserved[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode SensibleEnthalpyTemperatureFunction(const PetscReal conserved[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode SpecificHeatConstantVolumeTemperatureFunction(const PetscReal conserved[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode SpecificHeatConstantPressureTemperatureFunction(const PetscReal conserved[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode SpeedOfSoundTemperatureFunction(const PetscReal conserved[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode SpeciesSensibleEnthalpyTemperatureFunction(const PetscReal conserved[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode DensityMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal* property, void* ctx);
    static PetscErrorCode TemperatureMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal* property, void* ctx);
    static PetscErrorCode PressureMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal* property, void* ctx);
    static PetscErrorCode InternalSensibleEnergyMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal* property, void* ctx);
    static PetscErrorCode SensibleEnthalpyMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal* property, void* ctx);
    static PetscErrorCode SpecificHeatConstantVolumeMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal* property, void* ctx);
    static PetscErrorCode SpecificHeatConstantPressureMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal* property, void* ctx);
    static PetscErrorCode SpeedOfSoundMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal* property, void* ctx);
    static PetscErrorCode SpeciesSensibleEnthalpyMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal* property, void* ctx);
    static PetscErrorCode DensityTemperatureMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode TemperatureTemperatureMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode PressureTemperatureMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode InternalSensibleEnergyTemperatureMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode SensibleEnthalpyTemperatureMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode SpecificHeatConstantVolumeTemperatureMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode SpecificHeatConstantPressureTemperatureMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode SpeedOfSoundTemperatureMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal T, PetscReal* property, void* ctx);
    static PetscErrorCode SpeciesSensibleEnthalpyTemperatureMassFractionFunction(const PetscReal conserved[], const PetscReal yi[], PetscReal T, PetscReal* property, void* ctx);
    using ThermodynamicStaticFunction = PetscErrorCode (*)(const PetscReal conserved[], PetscReal* property, void* ctx);
    using ThermodynamicTemperatureStaticFunction = PetscErrorCode (*)(const PetscReal conserved[], PetscReal temperature, PetscReal* property, void* ctx);
    std::map<ThermodynamicProperty, std::tuple<ThermodynamicStaticFunction, ThermodynamicTemperatureStaticFunction>> thermodynamicFunctions = {
        {ThermodynamicProperty::Density, {DensityFunction, DensityTemperatureFunction}},
        {ThermodynamicProperty::Pressure, {PressureFunction, PressureTemperatureFunction}},
        {ThermodynamicProperty::Temperature, {TemperatureFunction, TemperatureTemperatureFunction}},
        {ThermodynamicProperty::InternalSensibleEnergy, {InternalSensibleEnergyFunction, InternalSensibleEnergyTemperatureFunction}},
        {ThermodynamicProperty::SensibleEnthalpy, {SensibleEnthalpyFunction, SensibleEnthalpyTemperatureFunction}},
        {ThermodynamicProperty::SpecificHeatConstantVolume, {SpecificHeatConstantVolumeFunction, SpecificHeatConstantVolumeTemperatureFunction}},
        {ThermodynamicProperty::SpecificHeatConstantPressure, {SpecificHeatConstantPressureFunction, SpecificHeatConstantPressureTemperatureFunction}},
        {ThermodynamicProperty::SpeedOfSound, {SpeedOfSoundFunction, SpeedOfSoundTemperatureFunction}},
        {ThermodynamicProperty::SpeciesSensibleEnthalpy,
         {SpeciesSensibleEnthalpyFunction, SpeciesSensibleEnthalpyTemperatureFunction}} 
    };
 
    using ThermodynamicStaticMassFractionFunction = PetscErrorCode (*)(const PetscReal conserved[], const PetscReal yi[], PetscReal* property, void* ctx);
    using ThermodynamicTemperatureStaticMassFractionFunction = PetscErrorCode (*)(const PetscReal conserved[], const PetscReal yi[], PetscReal temperature, PetscReal* property, void* ctx);
    std::map<ThermodynamicProperty, std::tuple<ThermodynamicStaticMassFractionFunction, ThermodynamicTemperatureStaticMassFractionFunction>> thermodynamicMassFractionFunctions = {
        {ThermodynamicProperty::Density, {DensityMassFractionFunction, DensityTemperatureMassFractionFunction}},
        {ThermodynamicProperty::Pressure, {PressureMassFractionFunction, PressureTemperatureMassFractionFunction}} ,
        {ThermodynamicProperty::Temperature, {TemperatureMassFractionFunction, TemperatureTemperatureMassFractionFunction}},
        {ThermodynamicProperty::InternalSensibleEnergy, {InternalSensibleEnergyMassFractionFunction, InternalSensibleEnergyTemperatureMassFractionFunction}},
        {ThermodynamicProperty::SensibleEnthalpy, {SensibleEnthalpyMassFractionFunction, SensibleEnthalpyTemperatureMassFractionFunction}},
        {ThermodynamicProperty::SpecificHeatConstantVolume, {SpecificHeatConstantVolumeMassFractionFunction, SpecificHeatConstantVolumeTemperatureMassFractionFunction}},
        {ThermodynamicProperty::SpecificHeatConstantPressure,
         {SpecificHeatConstantPressureMassFractionFunction, SpecificHeatConstantPressureTemperatureMassFractionFunction}} ,
        {ThermodynamicProperty::SpeedOfSound, {SpeedOfSoundMassFractionFunction, SpeedOfSoundTemperatureMassFractionFunction}},
        {ThermodynamicProperty::SpeciesSensibleEnthalpy,
         {SpeciesSensibleEnthalpyMassFractionFunction, SpeciesSensibleEnthalpyTemperatureMassFractionFunction}} 
    };
 
    const std::set<ThermodynamicProperty> speciesSizedProperties = {ThermodynamicProperty::SpeciesSensibleEnthalpy};
 
    static void FillreactorMassFracVectorFromDensityMassFractions(int nSpc, double density, const double* densityYi, std::vector<double>& reactorYi);
 
    static void FillreactorMassFracVectorFromMassFractions(int nSpc, const double* Yi, std::vector<double>& reactorYi);
};
 
}  // namespace ablate::eos
#endif  // ABLATELIBRARY_ERORK_HPP