diff --git a/CMakeLists.txt b/CMakeLists.txt index e16ff21..9534c36 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -2,7 +2,7 @@ cmake_minimum_required(VERSION 3.9) # Set the name of the project -project(ThermoFun VERSION 0.3.7 LANGUAGES CXX) +project(ThermoFun VERSION 0.3.8 LANGUAGES CXX) # Set the cmake module path of the project set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") @@ -77,6 +77,10 @@ if(${CMAKE_CXX_COMPILER_ID} MATCHES "Clang") include_directories("/usr/local/include") link_directories("/usr/local/lib") endif() +if(${CMAKE_CXX_COMPILER_ID} STREQUAL MSVC) + include_directories("c:/usr/local/include") + link_directories("c:/usr/local/lib") +endif() # Find all Reaktoro dependencies include(ThermoFunFindDeps) diff --git a/ThermoFun/Common/ParseJsonToData.cpp b/ThermoFun/Common/ParseJsonToData.cpp index 0f9b906..4c1b485 100644 --- a/ThermoFun/Common/ParseJsonToData.cpp +++ b/ThermoFun/Common/ParseJsonToData.cpp @@ -608,7 +608,10 @@ auto parseReaction(const std::string &data) -> Reaction if (j.contains("equation")) if (!j["equation"].is_null()) + { r.setEquation(j["equation"]); + r.fromEquation(r.equation()); + } if (j.contains("limitsTP")) if (!j["limitsTP"].is_null()) diff --git a/ThermoFun/Database.cpp b/ThermoFun/Database.cpp index e880fc2..4d47c50 100644 --- a/ThermoFun/Database.cpp +++ b/ThermoFun/Database.cpp @@ -203,9 +203,9 @@ struct Database::Impl { auto it = map_.find(symbol); if (it != map_.end()) - cout << "The "<< record_type <<" with the symbol " << symbol + cout << "The "<< record_type <<" with symbol " << symbol << " is already in the database. Overwritting ..." << endl - << "To add it to the database assign it a different symbol." << endl; + << "To add it to the database as a separate record assign it a different symbol." << endl; } auto addRecord(json j, std::string _label) -> void @@ -367,6 +367,17 @@ auto Database::setElement(const Element& element) -> void pimpl->setElement(element); } +auto Database::addElement(const std::string& jsonElement) -> void +{ + pimpl->addElement(Element(jsonElement)); +} + +auto Database::setElement(const std::string& jsonElement) -> void +{ + pimpl->setElement(Element(jsonElement)); +} + + auto Database::addMapElements(const ElementsMap& elements) -> void { pimpl->addMapElements(elements); @@ -382,6 +393,16 @@ auto Database::setSubstance(const Substance& substance) -> void pimpl->setSubstance(substance); } +auto Database::addSubstance(const std::string &jsonSubstance) -> void +{ + pimpl->addSubstance(Substance(jsonSubstance)); +} + +auto Database::setSubstance(const std::string &jsonSubstance) -> void +{ + pimpl->setSubstance(Substance(jsonSubstance)); +} + auto Database::addMapSubstances(const SubstancesMap& substances) -> void { pimpl->addMapSubstances(substances); @@ -397,6 +418,16 @@ auto Database::setReaction(const Reaction& reaction) -> void pimpl->setReaction(reaction); } +auto Database::addReaction(const std::string &jsonReaction) -> void +{ + pimpl->addReaction(Reaction(jsonReaction)); +} + +auto Database::setReaction(const std::string &jsonReaction) -> void +{ + pimpl->setReaction(Reaction(jsonReaction)); +} + auto Database::addMapReactions(const ReactionsMap& reactions) -> void { pimpl->addMapReactions(reactions); diff --git a/ThermoFun/Database.h b/ThermoFun/Database.h index 0768543..1b9e9cd 100644 --- a/ThermoFun/Database.h +++ b/ThermoFun/Database.h @@ -67,36 +67,63 @@ class Database */ auto appendData(std::vector jsonRecords, std::string _label) -> void; - /// Add an Element instance in the database. + /// Add an Element instance in the database. If the element with the symbol exists the record will not be added. auto addElement(const Element& element) -> void; - /// Sets an Element in the database. + /// Sets an Element in the database. If the element with the symbol exists the record will be overwritten. auto setElement(const Element& element) -> void; - /// Add a map of Elements in the database. If the element exists the record will be overwritten + /// Add an Element instance in the database from a JSON string. If the element with the symbol exists the record will not be added. + auto addElement(const std::string& jsonElement) -> void; + + /// Sets an Element in the database from a JSON string. If the element with the symbol exists the record will be overwritten. + auto setElement(const std::string& jsonElement) -> void; + + /// Add a map of Elements in the database. If the element with the symbol exists the record will not be added. auto addMapElements(const ElementsMap& elements) -> void; - /// Add an Substance instance in the database. If the substance exists the record will be overwritten + /// Add a map of Elements in the database. If the element with the symbol exists the record will be overwritten. + auto setMapElements(const ElementsMap& elements) -> void; + + /// Add a Substance instance in the database. If the substance with the symbol exists the record will not be added. auto addSubstance(const Substance& substance) -> void; - /// Sets a substance in the database. + /// Add a Substance instance in the database from a JSON string. If the substance with the symbol exists the record will not be added. + auto addSubstance(const std::string& jsonSubstance) -> void; + + /// Sets a substance in the database. If the substance with the symbol exists the record will be overwritten. auto setSubstance(const Substance& substance) -> void; - /// Add a map of Substances in the database. + /// Sets a substance in the database from a JSON string. If the substance with the symbol exists the record will be overwritten. + auto setSubstance(const std::string& jsonSubstance) -> void; + + /// Add a map of Substances in the database. If the substance with the symbol exists the record will not be added. auto addMapSubstances(const SubstancesMap& substances) -> void; - /// Add an Reaction instance in the database. If the reaction exists the record will be overwritten + /// Set a map of Substances in the database. If the substance with the symbol exists the record will be overwritten. + auto setMapSubstances(const SubstancesMap& substances) -> void; + + /// Add a Reaction instance in the database. If the reaction with the symbol exists the record will not be added. auto addReaction(const Reaction& reaction) -> void; - /// Sets a reaction in the database. + /// Set a reaction in the database. If the reaction with the symbol exists the record will be overwritten. auto setReaction(const Reaction& reaction) -> void; + /// Add a Reaction instance in the database from a JSON string. If the reaction with the symbol exists the record will not be added. + auto addReaction(const std::string& jsonReaction) -> void; + + /// Set a reaction in the database from a JSON string. If the reaction with the symbol exists the record will be overwritten. + auto setReaction(const std::string& jsonReaction) -> void; + /// Calculates the reaction record parameters, based on the defined method and available data // auto calcParametersReactions( ) -> void; - /// Add a map pf Reactions in the database. + /// Add a map of Reactions in the database. If the reaction with the symbol exists the record will not be added. auto addMapReactions(const ReactionsMap& reactions) -> void; + /// Sets a map of Reactions in the database. If the reaction with the symbol exists the record will be overwritten. + auto setMapReactions(const ReactionsMap& reactions) -> void; + /// Return all elements in the database auto getElements() const -> std::vector; diff --git a/ThermoFun/Element.cpp b/ThermoFun/Element.cpp index f35d597..c6a5393 100644 --- a/ThermoFun/Element.cpp +++ b/ThermoFun/Element.cpp @@ -1,4 +1,5 @@ #include "Element.h" +#include "Common/ParseJsonToData.h" namespace ThermoFun { @@ -42,6 +43,14 @@ Element::Element() : pimpl(new Impl()) {} +Element::Element(std::string jsonElement) +: pimpl(new Impl()) +{ + Element other = parseElement(jsonElement); + pimpl = std::move(other.pimpl); + setJsonString(jsonElement); +} + Element::Element(const Element& other) : pimpl(new Impl(*other.pimpl)) {} diff --git a/ThermoFun/Element.h b/ThermoFun/Element.h index c5be776..0d602f6 100644 --- a/ThermoFun/Element.h +++ b/ThermoFun/Element.h @@ -14,6 +14,9 @@ class Element /// Construct a default Element instance Element(); + /// Constrcut an Element instance from a JSON string + Element(std::string jsonElement); + /// Construct a copy of an Element instance Element(const Element& other); diff --git a/ThermoFun/GlobalFunctions.cpp b/ThermoFun/GlobalFunctions.cpp new file mode 100644 index 0000000..3d5627c --- /dev/null +++ b/ThermoFun/GlobalFunctions.cpp @@ -0,0 +1,61 @@ +#include "GlobalVariables.h" +#include "Batch/ThermoBatch.h" + +namespace ThermoFun { + +auto availableSubstanceTPMethods() -> const std::string +{ + std::string r; + for (auto a : enum_method_substance) + { + r += "{\"method\": {\"" + to_string(a.first) + "\": \"" + a.second + "\"}"; + auto type = (SubstanceTPMethodType) a.first; + if (substance_method_parameters.at(type).size() == 1 && substance_method_parameters.at(type)[0] !="") + { + r += ", \"" + substance_method_parameters.at(type)[0] +"\" : { \"values\": []}}\n"; + } else + r += "}\n"; + } + return r; +} + +auto scanProperties(const std::string& what) -> const std::string +{ + std::string r = "property (unit)\n---------------\n"; + for (auto a: defaultPropertyNames) + { + if (a.second == what) + { + r += a.first + " ("; + r += defaultPropertyUnits.at(a.first)+ ")\n"; + } + } + return r; +} + +auto availablePropertiesSubstance() -> const std::string +{ + return scanProperties("substance"); +} + +auto availablePropertiesReaction() -> const std::string +{ + return scanProperties("reaction"); +} + +auto availableReactionTPMethods() -> const std::string +{ + std::string r; + for (auto a : enum_method_reaction) + { + r += "{\"method\": {\"" + to_string(a.first) + "\": \"" + a.second + "\"}"; + auto type = (ReactionTPMethodType) a.first; + if (reaction_method_parameters.at(type).size() == 1 && reaction_method_parameters.at(type)[0] !="") + { + r += ", \"" + reaction_method_parameters.at(type)[0] +"\" : { \"values\": []}}\n"; + } else + r += "}\n"; + } + return r; +} +} // namespace ThermoFun diff --git a/ThermoFun/GlobalVariables.h b/ThermoFun/GlobalVariables.h index c62b670..20456ae 100644 --- a/ThermoFun/GlobalVariables.h +++ b/ThermoFun/GlobalVariables.h @@ -117,7 +117,91 @@ enum ReactionTPMethodType { logk_dolejs_manning10 = 14 }; -const std::map> method_parameters = { +const std::map enum_method_substance = { +{0,"cp_ft_equation"}, +{1,"cp_ft_equation_saxena86"}, +{2,"solute_hkf88_gems"}, +{3,"solute_hkf88_reaktoro"}, +{4,"solute_aknifiev_diamond03"}, +{5,"landau_holland_powell98"}, +{6,"landau_berman88"}, +//{7,"general_equation_of_state"}, +{8,"fug_critical_param"}, +{9,"fluid_prsv"}, +{10,"fluid_churakov_gottschalk"}, +{11,"fluid_soave_redlich_kwong"}, +{12,"fluid_sterner_pitzer"}, +{13,"fluid_peng_robinson78"}, +{14,"fluid_comp_redlich_kwong_hp91"}, +//{15,"fluid_generic"}, +//{16,"fluid_H2O"}, +//{17,"fluid_CO2"}, +//{18,"fluid_CH4"}, +//{19,"fluid_N2"}, +//{20,"fluid_H2"}, +//{21,"fluid_O2"}, +//{22,"fluid_Ar"}, +//{23,"fluid_polar"}, +//{24,"fluid_nonpolar"}, +{25,"water_diel_jnort91_reaktoro"}, +{26,"water_diel_jnort91_gems"}, +{27,"water_diel_sverj14"}, +{28,"water_diel_fern97"}, +{29,"water_eos_hgk84_lvs83_gems"}, +{30,"water_eos_iapws95_gems"}, +{31,"water_eos_hgk84_reaktoro"}, +{32,"water_eos_iapws95_reaktoro"}, +{33,"water_pvt_zhang_duan05"}, +{34,"mv_constant"}, +{35,"mv_equation_dorogokupets88"}, +{36,"mv_equation_berman88"}, +{37,"mv_eos_birch_murnaghan_gott97"}, +{38,"mv_eos_murnaghan_hp98"}, +{39,"mv_eos_tait_hp11"}, +{40,"mv_pvnrt"}, +{41,"solute_holland_powell98"}, +{42,"solute_anderson91"}, +{43,"standard_entropy_cp_integration"} +}; + +const std::map enum_method_reaction = { +{0,"logk_fpt_function"}, +//{1,"adsor_ion_exchange"}, +//{2,"iso_compounds_grichuk88"}, +{3,"logk_nordstrom_munoz88"}, +{4,"logk_1_term_extrap0"}, +{5,"logk_1_term_extrap1"}, +{6,"logk_2_term_extrap"}, +{7,"logk_3_term_extrap"}, +{8,"logk_lagrange_interp"}, +{9,"logk_marshall_frank78"}, +{10,"solute_eos_ryzhenko_gems"}, +{11,"dr_heat_capacity_ft"}, +{12,"dr_volume_fpt"}, +{13,"dr_volume_constant"}, +{14,"logk_dolejs_manning10"} +}; + +const std::map> reaction_method_parameters = { +{ReactionTPMethodType::logk_fpt_function, {"logk_ft_coeffs"}}, +{ReactionTPMethodType::adsor_ion_exchange, {""}}, +{ReactionTPMethodType::iso_compounds_grichuk88, {""}}, +{ReactionTPMethodType::logk_nordstrom_munoz88, {"logk_ft_coeffs"}}, +{ReactionTPMethodType::logk_1_term_extrap0, {"logk_ft_coeffs"}}, +{ReactionTPMethodType::logk_1_term_extrap1, {"logk_ft_coeffs"}}, +{ReactionTPMethodType::logk_2_term_extrap, {"logk_ft_coeffs"}}, +{ReactionTPMethodType::logk_3_term_extrap, {"logk_ft_coeffs"}}, +{ReactionTPMethodType::logk_lagrange_interp, {""}}, +{ReactionTPMethodType::logk_marshall_frank78, {"dr_marshall_franck_coeffs"}}, +{ReactionTPMethodType::solute_eos_ryzhenko_gems, {"dr_ryzhenko_coeffs"}}, +{ReactionTPMethodType::dr_heat_capacity_ft, {"dr_heat_capacity_ft_coeffs"}}, +{ReactionTPMethodType::dr_volume_fpt, {"dr_volume_fpt_coeffs"}}, +{ReactionTPMethodType::dr_volume_constant, {""}}, +{ReactionTPMethodType::logk_dolejs_manning10, {"dr_dolejs_manning10_coeffs"}}, +}; + + +const std::map> substance_method_parameters = { {SubstanceTPMethodType::cp_ft_equation, {"m_heat_capacity_ft_coeffs"} }, {SubstanceTPMethodType::solute_hkf88_gems, {"eos_hkf_coeffs"} }, {SubstanceTPMethodType::solute_hkf88_reaktoro, {"eos_hkf_coeffs"} }, @@ -134,6 +218,7 @@ const std::map> meth {SubstanceTPMethodType::water_eos_iapws95_reaktoro, {""} }, {SubstanceTPMethodType::water_pvt_zhang_duan05, {""} }, {SubstanceTPMethodType::mv_constant, {""} }, +{SubstanceTPMethodType::mv_pvnrt, {""} }, {SubstanceTPMethodType::mv_equation_dorogokupets88, {"m_volume_fpt_coeffs"} }, {SubstanceTPMethodType::mv_equation_berman88, {"m_volume_fpt_coeffs"} }, {SubstanceTPMethodType::mv_eos_birch_murnaghan_gott97, {"eos_birch_murnaghan_coeffs"} }, @@ -152,6 +237,13 @@ const std::map> meth {SubstanceTPMethodType::standard_entropy_cp_integration, {""} } }; + +auto availableSubstanceTPMethods() -> const std::string; +auto availableReactionTPMethods() -> const std::string; +auto availablePropertiesReaction() -> const std::string; +auto availablePropertiesSubstance() -> const std::string; + + /// Indexes for species-dependent EoS subroutines used in thrift DOM and ThermoFun class typedef struct { enum type { diff --git a/ThermoFun/Reaction.cpp b/ThermoFun/Reaction.cpp index 2778fb3..9d12639 100644 --- a/ThermoFun/Reaction.cpp +++ b/ThermoFun/Reaction.cpp @@ -11,6 +11,7 @@ #include "ThermoProperties.h" #include "ThermoParameters.h" #include "Common/Exception.h" +#include "Common/ParseJsonToData.h" namespace ThermoFun { @@ -151,6 +152,14 @@ Reaction::Reaction() : pimpl(new Impl()) {} +Reaction::Reaction(std::string jsonReaction) +: pimpl(new Impl()) +{ + Reaction other = parseReaction(jsonReaction); + pimpl = std::move(other.pimpl); + setJsonString(jsonReaction); +} + Reaction::Reaction(const Reaction& other) : pimpl(new Impl(*other.pimpl)) {} @@ -509,5 +518,7 @@ auto Reaction::calc_logK_fT_coefficients() -> vd // setThermoParameters(th_param); } + + } // namespace ThermoFun diff --git a/ThermoFun/Reaction.h b/ThermoFun/Reaction.h index 5997aab..8d2ca49 100644 --- a/ThermoFun/Reaction.h +++ b/ThermoFun/Reaction.h @@ -22,6 +22,9 @@ class Reaction /// Constrcut a default Reaction instance Reaction(); + /// Constrcut a Reaction instance from a JSON string + Reaction(std::string jsonReaction); + /// Construct a copy of an Reaction instance Reaction(const Reaction& other); diff --git a/ThermoFun/Substance.cpp b/ThermoFun/Substance.cpp index cae85db..92cde0b 100644 --- a/ThermoFun/Substance.cpp +++ b/ThermoFun/Substance.cpp @@ -4,6 +4,7 @@ #include "Common/Exception.h" #include "ThermoProperties.h" #include "ThermoParameters.h" +#include "Common/ParseJsonToData.h" namespace ThermoFun { @@ -84,6 +85,14 @@ Substance::Substance() : pimpl(new Impl()) {} +Substance::Substance(std::string jsonSubstance) +: pimpl(new Impl()) +{ + Substance other = parseSubstance(jsonSubstance); + pimpl = std::move(other.pimpl); + setJsonString(jsonSubstance); +} + Substance::Substance(const Substance& other) : pimpl(new Impl(*other.pimpl)) {} diff --git a/ThermoFun/Substance.h b/ThermoFun/Substance.h index ce79416..f83f5ff 100644 --- a/ThermoFun/Substance.h +++ b/ThermoFun/Substance.h @@ -19,6 +19,9 @@ class Substance public: /// Constrcut a default Substance instance Substance(); + + /// Constrcut a Substance instance from a JSON string + Substance(std::string jsonSubstance); /// Construct a copy of an Substance instance Substance(const Substance& other); diff --git a/ThermoFun/Substances/EmpiricalCpIntegration.cpp b/ThermoFun/Substances/EmpiricalCpIntegration.cpp index 93e77f6..8e89986 100644 --- a/ThermoFun/Substances/EmpiricalCpIntegration.cpp +++ b/ThermoFun/Substances/EmpiricalCpIntegration.cpp @@ -36,7 +36,7 @@ auto thermoPropertiesEmpCpIntegration(Reaktoro_::Temperature TK, Reaktoro_::Pres if (thermo_parameters.Cp_coeff.size() == 0) { - errorModelParameters("Cp empirical coefficients", "empicrical Cp integration", __LINE__, __FILE__); + errorModelParameters("Cp empirical coefficients", substance.symbol() + " empirical Cp integration", __LINE__, __FILE__); return thermo_properties_PrTr; } diff --git a/ThermoFun/ThermoEngine.cpp b/ThermoFun/ThermoEngine.cpp index c8429e0..ab21249 100644 --- a/ThermoFun/ThermoEngine.cpp +++ b/ThermoFun/ThermoEngine.cpp @@ -271,6 +271,7 @@ struct ThermoEngine::Impl } // method T + if (pref.method_genEOS != MethodGenEoS_Thrift::type::CTPM_CON) switch (pref.method_T) { case MethodCorrT_Thrift::type::CTM_CHP: @@ -289,6 +290,7 @@ struct ThermoEngine::Impl } // method P + if (pref.method_genEOS != MethodGenEoS_Thrift::type::CTPM_CON) switch (pref.method_P) { case MethodCorrP_Thrift::type::CPM_AKI: @@ -361,6 +363,10 @@ struct ThermoEngine::Impl if (pref.isH2OSolvent || pref.isH2Ovapor) { + if (pref.method_genEOS == MethodGenEoS_Thrift::type::CTPM_CON) + { + tps = substance.thermoReferenceProperties(); + } else switch (pref.method_T) { case MethodCorrT_Thrift::type::CTM_WAT: @@ -599,6 +605,7 @@ struct ThermoEngine::Impl } } + if (pref.method_genEOS != MethodGenEoS_Thrift::type::CTPM_CON) switch (pref.method_T) { case MethodCorrT_Thrift::type::CTM_LGX: @@ -635,6 +642,7 @@ struct ThermoEngine::Impl // errorMethodNotFound("reaction", reac.name(), __LINE__); } + if (pref.method_genEOS != MethodGenEoS_Thrift::type::CTPM_CON) switch (pref.method_P) { diff --git a/ThermoFun/ThermoFun.pri b/ThermoFun/ThermoFun.pri index 3230bf9..868ec82 100644 --- a/ThermoFun/ThermoFun.pri +++ b/ThermoFun/ThermoFun.pri @@ -82,6 +82,7 @@ $$PWD/Common/formulaparser.cpp \ # ThermoFun $$PWD/Element.cpp \ + $$PWD/GlobalFunctions.cpp \ $$PWD/Substance.cpp \ $$PWD/Reaction.cpp \ $$PWD/Substances/Solute/SoluteAnderson91.cpp \ diff --git a/pytests/mines16-sub-thermofun.json b/pytests/mines16-sub-thermofun.json new file mode 100644 index 0000000..8da7e03 --- /dev/null +++ b/pytests/mines16-sub-thermofun.json @@ -0,0 +1,288 @@ +{ + "datasources": [ + "db.thermohub.org" + ], + "date": "06.03.2021 10:44:52", + "elements": [ + ], + "reactions": [ + ], + "substances": [ + { + "Pst": 100000, + "TPMethods": [ + { + "method": { + "32": "water_eos_iapws95_reaktoro" + } + }, + { + "method": { + "25": "water_diel_jnort91_reaktoro" + } + } + ], + "Tst": 298.15, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "3": "SC_AQSOLVENT" + }, + "datasources": [ + "SUPCRT:1992:prog: " + ], + "formula": "H2O@", + "formula_charge": 0, + "name": "H2O l", + "sm_enthalpy": { + "units": [ + "J/mol" + ], + "values": [ + -285881 + ] + }, + "sm_entropy_abs": { + "units": [ + "J/(mol*K)" + ], + "values": [ + 69.922996520996 + ] + }, + "sm_gibbs_energy": { + "units": [ + "J/mol" + ], + "values": [ + -237183 + ] + }, + "sm_heat_capacity_p": { + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ], + "values": [ + 75.360527038574 + ] + }, + "sm_volume": { + "errors": [ + 0 + ], + "units": [ + "J/bar" + ], + "values": [ + 1.8068397045136 + ] + }, + "symbol": "H2O@" + }, + { + "Pst": 100000, + "TPMethods": [ + { + "eos_hkf_coeffs": { + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ], + "units": [ + "cal/(mol*bar)", + "cal/mol", + "(cal*K)/mol", + "cal/(mol*K)", + "(cal*K)/mol", + "cal/mol" + ], + "values": [ + -0.27880001068115, + -1438.2399902344, + 10.960200309753, + -21844, + 4.2393999099731, + -106122, + 215720.015625, + 0 + ] + }, + "method": { + "3": "solute_hkf88_reaktoro" + } + } + ], + "Tst": 298.15, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "datasources": [ + "Slop98_dat:1998:data: " + ], + "formula": "La+3", + "formula_charge": 3, + "name": "La+3 ion", + "sm_enthalpy": { + "units": [ + "J/mol" + ], + "values": [ + -709606 + ] + }, + "sm_entropy_abs": { + "units": [ + "J/(mol*K)" + ], + "values": [ + -217.57000732422 + ] + }, + "sm_gibbs_energy": { + "units": [ + "J/mol" + ], 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dioxide", + "sm_enthalpy": { + "errors": [ + 200 + ], + "units": [ + "J/mol" + ], + "values": [ + -296800 + ] + }, + "sm_entropy_abs": { + "errors": [ + 0.10000000149012 + ], + "units": [ + "J/(mol*K)" + ], + "values": [ + 248.19999694824 + ] + }, + "sm_gibbs_energy": { + "errors": [ + 200 + ], + "units": [ + "J/mol" + ], + "values": [ + -300100 + ] + }, + "sm_heat_capacity_p": { + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ], + "values": [ + 39.851127624512 + ] + }, + "sm_volume": { + "errors": [ + 0.019999999552965 + ], + "units": [ + "J/bar" + ], + "values": [ + 2478.9699707031 + ] + }, + "symbol": "SO2" + }, + { + "Pst": 100000, + "TPMethods": [ + { + "limitsTP": { + "lowerT": 273.15, + "range": true, + "upperT": 2500.15 + }, + "m_heat_capacity_ft_coeffs": { + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "values": [ + 17.379999160767, + 0.011649999767542, + -7597, + 147.69999694824, + -2.051999899777e-06, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ] + }, + "method": { + "0": "cp_ft_equation" + } + }, + { + "eos_gas_crit_props": { + "names": [ + "Tcr", + "Pcr", + "W", + "k1" + ], + "units": [ + "K", + "bar", + "", + "" + ], + "values": [ + 324.60000610352, + 83.08570098877, + 0.12605999410152, + 0.019889999181032, + 0, + 0, + 0 + ] + }, + "method": { + "9": "fluid_prsv" + } + } + ], + "Tst": 298.15, + "aggregate_state": { + "0": "AS_GAS" + }, + "class_": { + "1": "SC_GASFLUID" + }, + "datasources": [ + "R&H:1995:compil:", + "Stryjek_Vera:1986:model:" + ], + "formula": "HCl", + "formula_charge": 0, + "name": "HCl (g)", + "sm_enthalpy": { + "errors": [ + 100 + ], + "units": [ + "J/mol" + ], + "values": [ + -92300 + ] + }, + "sm_entropy_abs": { + "units": [ + "J/(mol*K)" + ], + "values": [ + 186.89999389648 + ] + }, + "sm_gibbs_energy": { + "errors": [ + 100 + ], + "units": [ + "J/mol" + ], + "values": [ + -95300 + ] + }, + "sm_heat_capacity_p": { + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ], + "values": [ + 29.139453887939 + ] + }, + "sm_volume": { + "errors": [ + 0.019999999552965 + ], + "units": [ + "J/bar" + ], + "values": [ + 2478.9699707031 + ] + }, + "symbol": "HCl" + }, + { + "Pst": 100000, + "TPMethods": [ + { + "limitsTP": { + "lowerT": 273.15, + "range": true, + "upperT": 2500.15 + }, + "m_heat_capacity_ft_coeffs": { + "names": [ + "a0", + "a1", + "a2", + "a3", + "a4", + "a5", + "a6", + "a7", + "a8", + "a9", + "a10" + ], + "units": [ + "J/(mol*K)", + "J/(mol*K^2)", + "(J*K)/mol", + "J/(mol*K^0.5)", + "J/(mol*K^3)", + "J/(mol*K^4)", + "J/(mol*K^5)", + "(J*K^2)/mol", + "J/mol", + "J/(mol*K^1.5)", + "J/(mol*K)" + ], + "values": [ + 6.8449997901917, + 0.013009999878704, + -410800, + 400.70001220703, + 1.9110000266664e-06, + 0, + 0, + 0, + 0, + 0, + 0, + 0 + ] + }, + "method": { + "0": "cp_ft_equation" + } + }, + { + "eos_gas_crit_props": { + "names": [ + "Tcr", + "Pcr", + "W", + "k1" + ], + "units": [ + "K", + "bar", + "", + "" + ], + "values": [ + 461, + 64.800003051758, + 0.3289999961853, + 0, + 0, + 0, + 0 + ] + }, + "method": { + "9": "fluid_prsv" + } + } + ], + "Tst": 298.15, + "aggregate_state": { + "0": "AS_GAS" + }, + "class_": { + "1": "SC_GASFLUID" + }, + "datasources": [ + "R&H:1995:compil: ", + "Reid_al:1987:compil: " + ], + "formula": "HF", + "formula_charge": 0, + "name": "HF g", + "sm_enthalpy": { + "errors": [ + 700 + ], + "units": [ + "J/mol" + ], + "values": [ + -273300 + ] + }, + "sm_entropy_abs": { + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ], + "values": [ + 173.80000305176 + ] + }, + "sm_gibbs_energy": { + "errors": [ + 700 + ], + "units": [ + "J/mol" + ], + "values": [ + -275400 + ] + }, + "sm_heat_capacity_p": { + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ], + "values": [ + 29.544996261597 + ] + }, + "sm_volume": { + "errors": [ + 0.019999999552965 + ], + "units": [ + "J/bar" + ], + "values": [ + 2478.9699707031 + ] + }, + "symbol": "HF" + } + ], + "thermodataset": [ + "mines16" + ] +} \ No newline at end of file diff --git a/pytests/test_database.py b/pytests/test_database.py index 881bc15..e5445a7 100644 --- a/pytests/test_database.py +++ b/pytests/test_database.py @@ -60,3 +60,110 @@ def test_formula_parser(self): assert elements[list(elements.keys())[0]] == 1 assert elements[list(elements.keys())[1]] == 4 assert elements[list(elements.keys())[2]] == 0 + + def test_add_json_reaction_substance(self): + reacLit = R''' +{ + "TPMethods":[ + { + "dr_ryzhenko_coeffs":{ + "values":[ + 2.426, + 2.899, + -662.33 + ] + }, + "method":{ + "10":"solute_eos_ryzhenko_gems" + } + } + ], + "datasources":"Migdisov et al., 2011", + "equation":"Co+2 + 4Cl- = CoCl4-2R", + "symbol":"CoCl4-2R" +} +''' + substLit = R''' +{ + "Pst": 100000, + "TPMethods": [ + { + "eos_hkf_coeffs": { + "names": [ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ], + "units": [ + "cal/mol/bar", + "cal/mol", + "cal*K/mol/bar", + "cal*K/mol", + "cal/K/mol", + "cal*K/mol", + "cal/mol" + ], + "values": [ + -0.12252, + -893.56, + 5.3191, + -24095, + 15.2013, + -46234, + 147690 + ] + }, + "method": { + "3": "solute_hkf88_reaktoro" + } + } + ], + "Tst": 298.15, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "2": "SC_AQSOLUTE" + }, + "datasources": [ + "Shock, 1997a" + ], + "formula": "Co+2", + "formula_charge": 2, + "name": "Co+2", + "reaction": "Co+2", + "sm_enthalpy": { + "values": [ + -13900 + ], + "units": [ + "J/mol" + ] + }, + "sm_entropy_abs": { + "values": [ + -27 + ] + }, + "sm_gibbs_energy": { + "values": [ + -13000 + ], + "units": [ + "J/mol" + ] + }, + "symbol": "Co+2_string_lit" +} +''' + self.database.addReaction(reacLit) + self.database.addSubstance(substLit) + subst = thermofun.Substance(substLit) + assert self.database.getReaction("CoCl4-2R").equation() == "Co+2 + 4Cl- = CoCl4-2R" + assert self.database.getSubstance("Co+2_string_lit").thermoParameters().HKF_parameters[0] == -0.12252 # "cal/(mol*bar)" + assert subst.thermoReferenceProperties().gibbs_energy.val == -13000.0 # J/mol + diff --git a/pytests/test_thermoengine.py b/pytests/test_thermoengine.py index b3a235c..34f23ef 100644 --- a/pytests/test_thermoengine.py +++ b/pytests/test_thermoengine.py @@ -36,3 +36,35 @@ def test_properties_reaction(self): assert self.engine2.thermoPropertiesReaction(873.15, 5000e5, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").reaction_volume.val == pytest.approx(-60.00281, 1e-5, 1e-14) assert self.engine2.thermoPropertiesReaction(873.15, 5000e5, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").reaction_enthalpy.val == pytest.approx(-1139970.03233, 1e-5, 1e-14) + def test_properties_substance_from_reaction(self): + reacLit2 = '''{ + "TPMethods":[ + { + "dr_ryzhenko_coeffs":{ + "values":[ + 3.61, + 1.563, + -193.7 + ] + }, + "method":{ + "10":"solute_eos_ryzhenko_gems" + } + } + ], + "datasources":"Migdisov et al., 2016", + "equation":"LaSO4+_mi = La+3 + SO4-2", + "symbol":"LaSO4+_mi" + }''' + substLit2 = '''{ + "symbol": "LaSO4+_mi", + "formula": "LaSO4+", + "reaction": "LaSO4+_mi" + }''' + db = thermofun.Database('pytests/mines16-sub-thermofun.json') + db.addReaction(reacLit2) + db.addSubstance(substLit2) + engine3 = thermofun.ThermoEngine(db) + assert engine3.thermoPropertiesSubstance(473.15, 0, "LaSO4+_mi").gibbs_energy.val == pytest.approx(-1426099.716850813, 1e-5, 1e-14) + assert engine3.thermoPropertiesSubstance(473.15, 0, "LaSO4+_mi").volume.val == pytest.approx(-1.883700250726727, 1e-5, 1e-14) + assert engine3.thermoPropertiesSubstance(473.15, 0, "LaSO4+_mi").entropy.val == pytest.approx(-168.47492835119232, 1e-5, 1e-14) diff --git a/python/pyThermoFun/PyThermoFun.cpp b/python/pyThermoFun/PyThermoFun.cpp index e123c94..46709ce 100644 --- a/python/pyThermoFun/PyThermoFun.cpp +++ b/python/pyThermoFun/PyThermoFun.cpp @@ -17,6 +17,7 @@ // along with ThermoFun code. If not, see . #include "PyThermoFun.hpp" +#include "ThermoFun/GlobalVariables.h" using namespace ThermoFun; PYBIND11_MODULE(PyThermoFun, m) @@ -42,4 +43,9 @@ PYBIND11_MODULE(PyThermoFun, m) exportSubstance(m); exportReaction(m); exportElement(m); -} \ No newline at end of file + + m.def("availableSubstanceTPMethods", availableSubstanceTPMethods, "list of JSONs templates of avialable substance methods."); + m.def("availableReactionTPMethods", availableReactionTPMethods, "list of JSONs templates of avialable reaction methods."); + m.def("availablePropertiesSubstance", availablePropertiesSubstance, "list of available properties to calculate for a substance record."); + m.def("availablePropertiesReaction", availablePropertiesReaction, "list of available properties to calculate for a reaction record."); +} diff --git a/python/pyThermoFun/pyDatabase.cpp b/python/pyThermoFun/pyDatabase.cpp index ad1c2a7..ceb879a 100644 --- a/python/pyThermoFun/pyDatabase.cpp +++ b/python/pyThermoFun/pyDatabase.cpp @@ -34,20 +34,42 @@ void exportDatabase(py::module& m) auto appendData1 = static_cast(&Database::appendData); auto appendData2 = static_cast, std::string)>(&Database::appendData); + auto addElement1 = static_cast(&Database::addElement); + auto addElement2 = static_cast(&Database::addElement); + auto setElement1 = static_cast(&Database::setElement); + auto setElement2 = static_cast(&Database::setElement); + + auto addSubstance1 = static_cast(&Database::addSubstance); + auto addSubstance2 = static_cast(&Database::addSubstance); + auto setSubstance1 = static_cast(&Database::setSubstance); + auto setSubstance2 = static_cast(&Database::setSubstance); + + auto addReaction1 = static_cast(&Database::addReaction); + auto addReaction2 = static_cast(&Database::addReaction); + auto setReaction1 = static_cast(&Database::setReaction); + auto setReaction2 = static_cast(&Database::setReaction); + + py::class_(m, "Database") .def(py::init<>()) .def(py::init()) .def(py::init()) .def("appendData", appendData1, "Append records to the database from a file.") .def("appendData", appendData2, "Append records of given type (elements, substances, reactions) to the database from a list of JSON strings.") - .def("addElement", &Database::addElement, "Add an Element instance in the database.") - .def("setElement", &Database::setElement, "Sets a Element in the database. If substance exists the record will be overwritten") + .def("addElement", addElement1, "Add an Element instance in the database. If the element with the symbol exists the record will not be added.") + .def("setElement", setElement1, "Sets an Element in the database. If the element with the symbol exists the record will be overwritten.") + .def("addElement", addElement2, "Add an Element instance in the database from a JSON string. If the element with the symbol exists the record will not be added.") + .def("setElement", setElement2, "Sets an Element in the database from a JSON string. If the element with the symbol exists the record will be overwritten.") .def("addMapElements", &Database::addMapElements, "Add a map of Elements in the database.") - .def("addSubstance", &Database::addSubstance, "Add an Substance instance in the database.") - .def("setSubstance", &Database::setSubstance, "Sets a substance in the database. If substance exists the record will be overwritten") + .def("addSubstance", addSubstance1, "Add a Substance instance in the database. If the substance with the symbol exists the record will not be added.") + .def("setSubstance", setSubstance1, "Sets a substance in the database. If the substance with the symbol exists the record will be overwritten.") + .def("addSubstance", addSubstance2, "Add a Substance instance in the database from a JSON string. If the substance with the symbol exists the record will not be added") + .def("setSubstance", setSubstance2, "Sets a substance in the database from a JSON string. If the substance with the symbol exists the record will be overwritten.") .def("addMapSubstances", &Database::addMapSubstances, "Add a map of Substances in the database.") - .def("addReaction", &Database::addReaction, "Add an Reaction instance in the database.") - .def("setReaction", &Database::setReaction, "Sets a reaction in the database. If reaction exists the record will be overwritten") + .def("addReaction", addReaction1, "Add a Reaction instance in the database. If the reaction with the symbol exists the record will not be added.") + .def("setReaction", setReaction1, "Set a reaction in the database. If the reaction with the symbol exists the record will be overwritten.") + .def("addReaction", addReaction2, "Add a Reaction instance in the database from a JSON string. If the reaction with the symbol exists the record will not be added.") + .def("setReaction", setReaction2, "Set a reaction in the database from a JSON string. If the reaction with the symbol exists the record will be overwritten.") .def("addMapReactions", &Database::addMapReactions, "Add a map pf Reactions in the database.") .def("getElements", &Database::getElements, "Return all elements in the database") .def("getSubstances", &Database::getSubstances, "Return all substances in the database") diff --git a/python/pyThermoFun/pyElement.cpp b/python/pyThermoFun/pyElement.cpp index 02a3467..4cc8f60 100644 --- a/python/pyThermoFun/pyElement.cpp +++ b/python/pyThermoFun/pyElement.cpp @@ -29,6 +29,8 @@ void exportElement(py::module& m) { py::class_(m, "Element") .def(py::init<>()) + .def(py::init()) + .def(py::init()) .def("setName", &Element::setName, "Set the name of the element") .def("setSymbol", &Element::setSymbol, "Set the symbol of the element") .def("setMolarMass", &Element::setMolarMass, "Set the molar mass of the element (in units of g/mol)") @@ -54,4 +56,4 @@ void exportElement(py::module& m) ; } -} \ No newline at end of file +} diff --git a/python/pyThermoFun/pyReaction.cpp b/python/pyThermoFun/pyReaction.cpp index 1a636e0..4ba0727 100644 --- a/python/pyThermoFun/pyReaction.cpp +++ b/python/pyThermoFun/pyReaction.cpp @@ -33,6 +33,7 @@ void exportReaction(py::module& m) py::class_(m, "Reaction") .def(py::init<>()) .def(py::init()) + .def(py::init()) .def("setName", &Reaction::setName,"Set the name of the Reaction.") .def("setSymbol", &Reaction::setSymbol,"Set the symbol of the Reaction.") .def("setEquation", &Reaction::setEquation,"Set the equation of the Reaction") diff --git a/python/pyThermoFun/pySubstance.cpp b/python/pyThermoFun/pySubstance.cpp index 8cfc90c..df72f1f 100644 --- a/python/pyThermoFun/pySubstance.cpp +++ b/python/pyThermoFun/pySubstance.cpp @@ -32,6 +32,7 @@ void exportSubstance(py::module& m) py::class_(m, "Substance") .def(py::init<>()) .def(py::init()) + .def(py::init()) .def("setName", &Substance::setName, "Set the name of the Substance.") .def("setSymbol", &Substance::setSymbol, "Set the symbol of the Substance.") .def("setFormula", &Substance::setFormula, "Set the formula of the Substance.") @@ -78,4 +79,4 @@ void exportSubstance(py::module& m) ; } -} \ No newline at end of file +} diff --git a/tests/interfaceTest/src/main.cpp b/tests/interfaceTest/src/main.cpp index b1600f9..32c2d88 100644 --- a/tests/interfaceTest/src/main.cpp +++ b/tests/interfaceTest/src/main.cpp @@ -1,5 +1,6 @@ #include "ThermoFun.h" #include "ThermoFun/Common/formuladata.h" +#include "GlobalVariables.h" //#include "ThermoFun/Common/ThermoScalar.hpp" using namespace std; using namespace ThermoFun; @@ -68,23 +69,182 @@ auto P = 1e5; - engine.thermoPropertiesReaction(298.15, P, "NaHCO3@"); - auto tps = engine.thermoPropertiesSubstance(298.15, P, "NaHCO3@"); +// engine.thermoPropertiesReaction(298.15, P, "NaHCO3@"); +// auto tps = engine.thermoPropertiesSubstance(298.15, P, "NaHCO3@"); - ThermoEngine engine2("slop98-thermofun.json"); + //ThermoEngine engine2("slop98-thermofun.json"); //auto P = 1e5; - auto tpr = engine2.thermoPropertiesReaction(298.15, P, "Cal = Ca+2 + CO3-2"); + // auto tpr = engine2.thermoPropertiesReaction(298.15, P, "Cal = Ca+2 + CO3-2"); - auto elements = engine2.parseSubstanceFormula("H2O@"); + //auto elements = engine2.parseSubstanceFormula("H2O@"); Reaction reac; reac.fromEquation("H2O@ = H+ + OH-"); - auto waterprop = engine2.thermoPropertiesReaction(298.15, P, "H2O@ = H+ + OH-"); + //auto waterprop = engine2.thermoPropertiesReaction(298.15, P, "H2O@ = H+ + OH-"); + + availableSubstanceTPMethods(); + + std::string substLit = R"( + { + "Pst":100000, + "TPMethods":[ + { + "eos_hkf_coeffs":{ + "names":[ + "a1", + "a2", + "a3", + "a4", + "c1", + "c2", + "wref" + ], + "units":[ + "cal/mol/bar", + "cal/mol", + "cal*K/mol/bar", + "cal*K/mol", + "cal/K/mol", + "cal*K/mol", + "cal/mol" + ], + "values":[ + -1.2252e-1, + -8.9356e2, + 5.3191, + -2.4095e4, + 15.2013, + -4.6234e4, + 1.4769e5 + ] + }, + "method":{ + "3":"solute_hkf88_reaktoro" + } + } + ], + "Tst":298.15, + "aggregate_state":{ + "4":"AS_AQUEOUS" + }, + "class_":{ + "2":"SC_AQSOLUTE" + }, + "datasources":[ + "Shock, 1997a" + ], + "formula":"Co+2", + "formula_charge":2, + "name":"Co+2", + "reaction":"Co+2", + "sm_enthalpy":{ + "values":[ + -13900 + ], + "units":[ + "J/mol" + ] + }, + "sm_entropy_abs":{ + "values":[ + -27.000 + ] + }, + "sm_gibbs_energy":{ + "values":[ + -13000 + ], + "units":[ + "J/mol" + ] + }, + "symbol":"Co+2_string_lit" + } + )"; + + std::string reacLit = R"( + { + "TPMethods": [ + { + "dr_ryzhenko_coeffs": { + "values": [ + 2.426, + 2.899, + -662.33 + ] + }, + "method": { + "10": "solute_eos_ryzhenko_gems" + } + } + ], + "datasources": "Migdisov et al., 2011", + "equation": "Co+2 + 4Cl- = CoCl4-2R", + "symbol": "CoCl4-2R" + } + )"; + + Substance subst(substLit); + availableReactionTPMethods(); + std::cout << availablePropertiesReaction()<< endl; + std::cout << availablePropertiesSubstance() << endl; + + db.addSubstance(substLit); + db.addReaction(reacLit); + + std::string reacLit2 = R"( + { + "TPMethods":[ + { + "dr_ryzhenko_coeffs":{ + "values":[ + 3.61, + 1.563, + -193.7 + ] + }, + "method":{ + "10":"solute_eos_ryzhenko_gems" + } + } + ], + "datasources":"Migdisov et al., 2016", + "equation":"LaSO4+_mi = La+3 + SO4-2", + "symbol":"LaSO4+_mi" + } + )"; + std::string substLit2 = R"( + { + "symbol": "LaSO4+_mi", + "formula": "LaSO4+", + "reaction": "LaSO4+_mi", + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "3": "SC_AQSOLVENT" + }, + "Tst": 298.15, + "Pst": 100000 + } + )"; + + P = 800e5; + + db.addReaction(reacLit2); + db.addSubstance(substLit2); + + ThermoEngine engine3(db); + auto res5 = engine3.thermoPropertiesSubstance(473, P, "Co+2_string_lit"); + auto res6 = engine3.thermoPropertiesReaction(673, P, "CoCl4-2R"); + + auto res7 = engine3.thermoPropertiesSubstance(473, P, "LaSO4+_mi"); + auto res8 = engine3.thermoPropertiesSubstance(473, P, "La(SO4)+"); // batch.thermoPropertiesReaction(25, 1, "H2O@ = H+ + OH-", "logKr").toCSV("test_reac.cvs"); // batch.thermoPropertiesReaction(25, 1, "Al+3 + 4H2O@ + 0Ca+2 = 1Al(OH)4- + 4 \nH+", "logKr").toCSV("test_reac2.cvs");