tChem.hpp

#ifndef ABLATELIBRARY_TCHEM_HPP
#define ABLATELIBRARY_TCHEM_HPP
 
#include <filesystem>
#include <map>
#include <memory>
#include "TChem_KineticModelData.hpp"
#include "chemistryModel.hpp"
#include "eos.hpp"
#include "eos/tChem/pressure.hpp"
#include "eos/tChem/sensibleEnthalpy.hpp"
#include "eos/tChem/sensibleInternalEnergy.hpp"
#include "eos/tChem/sourceCalculator.hpp"
#include "eos/tChem/speedOfSound.hpp"
#include "eos/tChem/temperature.hpp"
#include "monitors/logs/log.hpp"
#include "parameters/parameters.hpp"
#include "tChemBase.hpp"
#include "utilities/intErrorChecker.hpp"
#include "utilities/vectorUtilities.hpp"
 
namespace ablate::eos {
 
namespace tChemLib = TChem;
 
class TChem : public TChemBase, public std::enable_shared_from_this<ablate::eos::TChem> {
   public:
    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:
    explicit TChem(std::filesystem::path mechanismFile, std::shared_ptr<ablate::monitors::logs::Log> = {}, const std::shared_ptr<ablate::parameters::Parameters>& options = {});
 
    [[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;
 
    [[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;
 
    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, std::function<ordinal_type(ordinal_type)>>> thermodynamicFunctions = {
        {ThermodynamicProperty::Density, {DensityFunction, DensityTemperatureFunction, [](auto) { return 0; }}},
        {ThermodynamicProperty::Pressure,
         {PressureFunction, PressureTemperatureFunction, ablate::eos::tChem::Temperature::getWorkSpaceSize}} ,
        {ThermodynamicProperty::Temperature, {TemperatureFunction, TemperatureTemperatureFunction, ablate::eos::tChem::Temperature::getWorkSpaceSize}},
        {ThermodynamicProperty::InternalSensibleEnergy, {InternalSensibleEnergyFunction, InternalSensibleEnergyTemperatureFunction, ablate::eos::tChem::SensibleInternalEnergy::getWorkSpaceSize}},
        {ThermodynamicProperty::SensibleEnthalpy, {SensibleEnthalpyFunction, SensibleEnthalpyTemperatureFunction, ablate::eos::tChem::SensibleEnthalpy::getWorkSpaceSize}},
        {ThermodynamicProperty::SpecificHeatConstantVolume, {SpecificHeatConstantVolumeFunction, SpecificHeatConstantVolumeTemperatureFunction, [](auto nSpec) { return nSpec; }}},
        {ThermodynamicProperty::SpecificHeatConstantPressure,
         {SpecificHeatConstantPressureFunction,
          SpecificHeatConstantPressureTemperatureFunction,
          ablate::eos::tChem::Temperature::getWorkSpaceSize}} ,
        {ThermodynamicProperty::SpeedOfSound, {SpeedOfSoundFunction, SpeedOfSoundTemperatureFunction, ablate::eos::tChem::SpeedOfSound::getWorkSpaceSize}},
        {ThermodynamicProperty::SpeciesSensibleEnthalpy,
         {SpeciesSensibleEnthalpyFunction,
          SpeciesSensibleEnthalpyTemperatureFunction,
          ablate::eos::tChem::Temperature::getWorkSpaceSize}} 
    };
 
    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, std::function<ordinal_type(ordinal_type)>>>
        thermodynamicMassFractionFunctions = {
            {ThermodynamicProperty::Density, {DensityMassFractionFunction, DensityTemperatureMassFractionFunction, [](auto) { return 0; }}},
            {ThermodynamicProperty::Pressure,
             {PressureMassFractionFunction,
              PressureTemperatureMassFractionFunction,
              ablate::eos::tChem::Temperature::getWorkSpaceSize}} ,
            {ThermodynamicProperty::Temperature, {TemperatureMassFractionFunction, TemperatureTemperatureMassFractionFunction, ablate::eos::tChem::Temperature::getWorkSpaceSize}},
            {ThermodynamicProperty::InternalSensibleEnergy,
             {InternalSensibleEnergyMassFractionFunction, InternalSensibleEnergyTemperatureMassFractionFunction, ablate::eos::tChem::SensibleInternalEnergy::getWorkSpaceSize}},
            {ThermodynamicProperty::SensibleEnthalpy, {SensibleEnthalpyMassFractionFunction, SensibleEnthalpyTemperatureMassFractionFunction, ablate::eos::tChem::SensibleEnthalpy::getWorkSpaceSize}},
            {ThermodynamicProperty::SpecificHeatConstantVolume,
             {SpecificHeatConstantVolumeMassFractionFunction, SpecificHeatConstantVolumeTemperatureMassFractionFunction, [](auto nSpec) { return nSpec; }}},
            {ThermodynamicProperty::SpecificHeatConstantPressure,
             {SpecificHeatConstantPressureMassFractionFunction,
              SpecificHeatConstantPressureTemperatureMassFractionFunction,
              ablate::eos::tChem::Temperature::getWorkSpaceSize}} ,
            {ThermodynamicProperty::SpeedOfSound, {SpeedOfSoundMassFractionFunction, SpeedOfSoundTemperatureMassFractionFunction, ablate::eos::tChem::SpeedOfSound::getWorkSpaceSize}},
            {ThermodynamicProperty::SpeciesSensibleEnthalpy,
             {SpeciesSensibleEnthalpyMassFractionFunction,
              SpeciesSensibleEnthalpyTemperatureMassFractionFunction,
              ablate::eos::tChem::Temperature::getWorkSpaceSize}} 
        };
 
    const std::set<ThermodynamicProperty> speciesSizedProperties = {ThermodynamicProperty::SpeciesSensibleEnthalpy};
 
    static void FillWorkingVectorFromDensityMassFractions(double density, double temperature, const double* densityYi, const tChemLib::Impl::StateVector<real_type_1d_view_host>& stateVector);
 
    static void FillWorkingVectorFromMassFractions(double density, double temperature, const double* densityYi, const tChemLib::Impl::StateVector<real_type_1d_view_host>& stateVector);
};
 
}  // namespace ablate::eos
#endif  // ABLATELIBRARY_TCHEM_HPP