class ThermoEngine

Declaration

class ThermoEngine { /* full declaration omitted */ };

Description

The ThermoEngine class calculates the thermodynamic properties of the substances from the internal database. It also calculates the electro-chemical and other physico-chemical properties of the solvent

Declared at: ThermoFun/ThermoEngine.h:29

Method Overview

public ThermoEngine(const ThermoFun::Database & database)
public ThermoEngine(const ThermoFun::ThermoEngine & other)
public ThermoEngine(const std::string filename)
public auto appendData(std::string filename) -> void
public auto appendData(std::vector<std::string> jsonRecords, std::string _label) -> void
public auto database() const -> const ThermoFun::Database &
public auto electroPropertiesSolvent(double T, double & P, const ThermoFun::Substance & solvent) const -> ThermoFun::ElectroPropertiesSolvent
public auto electroPropertiesSolvent(double T, double & P, std::string solvent) const -> ThermoFun::ElectroPropertiesSolvent
public auto parseSubstanceFormula(std::string formula) const -> std::map<Element, double>
public auto propertiesSolvent(double T, double & P, std::string solvent) const -> ThermoFun::PropertiesSolvent
public auto propertiesSolvent(double T, double & P, const ThermoFun::Substance & solvent) const -> ThermoFun::PropertiesSolvent
public auto setSolventSymbol(const std::string solvent_symbol) -> void
public auto solventSymbol() const -> std::string
public auto thermoPropertiesReaction(double T, double & P, std::string reaction) const -> ThermoFun::ThermoPropertiesReaction
public auto thermoPropertiesReaction(double T, double & P, const ThermoFun::Reaction & reaction) const -> ThermoFun::ThermoPropertiesReaction
public auto thermoPropertiesReactionFromReactants(double T, double & P, std::string reaction) const -> ThermoFun::ThermoPropertiesReaction
public auto thermoPropertiesReactionFromReactants(double T, double & P, const ThermoFun::Reaction & reaction) const -> ThermoFun::ThermoPropertiesReaction
public auto thermoPropertiesSubstance(double T, double & P, const ThermoFun::Substance & substance) const -> ThermoFun::ThermoPropertiesSubstance
public auto thermoPropertiesSubstance(double T, double & P, std::string substance) const -> ThermoFun::ThermoPropertiesSubstance

Methods

¶ThermoEngine(const ThermoFun::Database& database)

Description

Construct a Thermo instance with given Database instance

Declared at: ThermoFun/ThermoEngine.h:42

Parameters

const ThermoFun::Database& database

¶ThermoEngine(const ThermoFun::ThermoEngine& other)

Description

Construct a copy of an ThermoEngine instance

Declared at: ThermoFun/ThermoEngine.h:45

Parameters

const ThermoFun::ThermoEngine& other

¶ThermoEngine(const std::string filename)

Description

Construct a new Thermo Engine object

Declared at: ThermoFun/ThermoEngine.h:39

Parameters

const std::string filename: name/path of the file or a string containing a ThermoDataSet in JSON format

¶auto appendData(std::string filename) -> void

Description

appendData append records to the database from a file

Declared at: ThermoFun/ThermoEngine.h:60

Parameters

std::string filename: name/path of the file or a string containing a ThermoDataSet in JSON format

¶auto appendData(
    std::vector<std::string> jsonRecords,
    std::string _label) -> void

Description

appendData append records to the database from a vector of JSON strings Records with the same symbol will be overwritten!

Declared at: ThermoFun/ThermoEngine.h:69

Parameters

std::vector<std::string> jsonRecords: vector of records in JSON string format
std::string _label

¶auto database() const
    -> const ThermoFun::Database&

Description

Returns the instance of the database present inside thermo

Declared at: ThermoFun/ThermoEngine.h:54

¶auto electroPropertiesSolvent(
    double T,
    double& P,
    const ThermoFun::Substance& solvent) const
    -> ThermoFun::ElectroPropertiesSolvent

Description

Calculate the electro-chemical properties of a substance.

Declared at: ThermoFun/ThermoEngine.h:94

Parameters

double T: The temperature value (in units of K)
double& P: The pressure value (in units of Pa)
const ThermoFun::Substance& solvent: substance solvent object

¶auto electroPropertiesSolvent(double T,
                              double& P,
                              std::string solvent)
    const -> ThermoFun::ElectroPropertiesSolvent

Description

Calculate the electro-chemical properties of a substance.

Declared at: ThermoFun/ThermoEngine.h:88

Parameters

double T: The temperature value (in units of K)
double& P: The pressure value (in units of Pa)
std::string solvent: The symbol of the substance solvent

¶auto parseSubstanceFormula(std::string formula)
    const -> std::map<Element, double>

Description

Pareses a given substance formula present in the database

Declared at: ThermoFun/ThermoEngine.h:136

Parameters

std::string formula

Returns

map of Elements and coefficients

¶auto propertiesSolvent(double T,
                       double& P,
                       std::string solvent) const
    -> ThermoFun::PropertiesSolvent

Description

Calculate the physical properties of a substance.

Declared at: ThermoFun/ThermoEngine.h:100

Parameters

double T: The temperature value (in units of K)
double& P: The pressure value (in units of Pa)
std::string solvent: The symbol of the substance solvent

¶auto propertiesSolvent(
    double T,
    double& P,
    const ThermoFun::Substance& solvent) const
    -> ThermoFun::PropertiesSolvent

Description

Calculate the physical properties of a substance.

Declared at: ThermoFun/ThermoEngine.h:106

Parameters

double T: The temperature value (in units of K)
double& P: The pressure value (in units of Pa)
const ThermoFun::Substance& solvent: substance solvent object

¶auto setSolventSymbol(
    const std::string solvent_symbol) -> void

Description

Sets the symbol of the solvent which is used to calculate properties using the thermo instance

Declared at: ThermoFun/ThermoEngine.h:48

Parameters

const std::string solvent_symbol

¶auto solventSymbol() const -> std::string

Description

Returns the symbol of the solvent which is used to calculate properties using the thermo instance

Declared at: ThermoFun/ThermoEngine.h:51

¶auto thermoPropertiesReaction(
    double T,
    double& P,
    std::string reaction) const
    -> ThermoFun::ThermoPropertiesReaction

Description

Calculate the thermodynamic properties of a reaction.

Declared at: ThermoFun/ThermoEngine.h:113

Parameters

double T: The temperature value (in units of K)
double& P: The pressure value (in units of Pa)
std::string reaction: The symbol of the reaction

¶auto thermoPropertiesReaction(
    double T,
    double& P,
    const ThermoFun::Reaction& reaction) const
    -> ThermoFun::ThermoPropertiesReaction

Description

Calculate the thermodynamic properties of a reaction.

Declared at: ThermoFun/ThermoEngine.h:119

Parameters

double T: The temperature value (in units of K)
double& P: The pressure value (in units of Pa)
const ThermoFun::Reaction& reaction: the reaction object

¶auto thermoPropertiesReactionFromReactants(
    double T,
    double& P,
    std::string reaction) const
    -> ThermoFun::ThermoPropertiesReaction

Description

Calculate the thermodynamic properties of a reaction from the substances participating in the reaction.

Declared at: ThermoFun/ThermoEngine.h:125

Parameters

double T: The temperature value (in units of K)
double& P: The pressure value (in units of Pa)
std::string reaction: The symbol of the reaction

¶auto thermoPropertiesReactionFromReactants(
    double T,
    double& P,
    const ThermoFun::Reaction& reaction) const
    -> ThermoFun::ThermoPropertiesReaction

Description

Calculate the thermodynamic properties of a reaction from the substances participating in the reaction.

Declared at: ThermoFun/ThermoEngine.h:131

Parameters

double T: The temperature value (in units of K)
double& P: The pressure value (in units of Pa)
const ThermoFun::Reaction& reaction: the reaction object

¶auto thermoPropertiesSubstance(
    double T,
    double& P,
    const ThermoFun::Substance& substance) const
    -> ThermoFun::ThermoPropertiesSubstance

Description

Calculate the thermodynamic properties of a substance.

Declared at: ThermoFun/ThermoEngine.h:82

Parameters

double T: The temperature value (in units of K)
double& P: The pressure value (in units of Pa)
const ThermoFun::Substance& substance: substance object

¶auto thermoPropertiesSubstance(
    double T,
    double& P,
    std::string substance) const
    -> ThermoFun::ThermoPropertiesSubstance

Description

Calculate the thermodynamic properties of a substance.

Declared at: ThermoFun/ThermoEngine.h:76

Parameters

double T: The temperature value (in units of K)
double& P: The pressure value (in units of Pa)
std::string substance: The symbol of the substance

class ThermoEngine

Declaration

Description

Method Overview

Methods

¶ThermoEngine(const ThermoFun::Database& database)

Description

Parameters

¶ThermoEngine(const ThermoFun::ThermoEngine& other)

Description

Parameters

¶ThermoEngine(const std::string filename)

Description

Parameters

¶auto appendData(std::string filename) -> void

Description

Parameters

¶auto appendData( std::vector<std::string> jsonRecords, std::string _label) -> void

Description

Parameters

¶auto database() const -> const ThermoFun::Database&

Description

¶auto electroPropertiesSolvent( double T, double& P, const ThermoFun::Substance& solvent) const -> ThermoFun::ElectroPropertiesSolvent

Description

Parameters

¶auto electroPropertiesSolvent(double T, double& P, std::string solvent) const -> ThermoFun::ElectroPropertiesSolvent

Description

Parameters

¶auto parseSubstanceFormula(std::string formula) const -> std::map<Element, double>

Description

Parameters

Returns

¶auto propertiesSolvent(double T, double& P, std::string solvent) const -> ThermoFun::PropertiesSolvent

Description

Parameters

¶auto propertiesSolvent( double T, double& P, const ThermoFun::Substance& solvent) const -> ThermoFun::PropertiesSolvent

Description

Parameters

¶auto setSolventSymbol( const std::string solvent_symbol) -> void

Description

Parameters

¶auto solventSymbol() const -> std::string

Description

¶auto thermoPropertiesReaction( double T, double& P, std::string reaction) const -> ThermoFun::ThermoPropertiesReaction

Description

Parameters

¶auto thermoPropertiesReaction( double T, double& P, const ThermoFun::Reaction& reaction) const -> ThermoFun::ThermoPropertiesReaction

Description

Parameters

¶auto thermoPropertiesReactionFromReactants( double T, double& P, std::string reaction) const -> ThermoFun::ThermoPropertiesReaction

Description

Parameters

¶auto thermoPropertiesReactionFromReactants( double T, double& P, const ThermoFun::Reaction& reaction) const -> ThermoFun::ThermoPropertiesReaction

Description

Parameters

¶auto thermoPropertiesSubstance( double T, double& P, const ThermoFun::Substance& substance) const -> ThermoFun::ThermoPropertiesSubstance

Description

Parameters

¶auto thermoPropertiesSubstance( double T, double& P, std::string substance) const -> ThermoFun::ThermoPropertiesSubstance

Description

Parameters

¶`ThermoEngine(const ThermoFun::Database& database)`

¶`ThermoEngine(const ThermoFun::ThermoEngine& other)`

¶`ThermoEngine(const std::string filename)`

¶`auto appendData(std::string filename) -> void`

¶`auto appendData( std::vector<std::string> jsonRecords, std::string _label) -> void`

¶`auto database() const -> const ThermoFun::Database&`

¶`auto electroPropertiesSolvent( double T, double& P, const ThermoFun::Substance& solvent) const -> ThermoFun::ElectroPropertiesSolvent`

¶`auto electroPropertiesSolvent(double T, double& P, std::string solvent) const -> ThermoFun::ElectroPropertiesSolvent`

¶`auto parseSubstanceFormula(std::string formula) const -> std::map<Element, double>`

¶`auto propertiesSolvent(double T, double& P, std::string solvent) const -> ThermoFun::PropertiesSolvent`

¶`auto propertiesSolvent( double T, double& P, const ThermoFun::Substance& solvent) const -> ThermoFun::PropertiesSolvent`

¶`auto setSolventSymbol( const std::string solvent_symbol) -> void`

¶`auto solventSymbol() const -> std::string`

¶`auto thermoPropertiesReaction( double T, double& P, std::string reaction) const -> ThermoFun::ThermoPropertiesReaction`

¶`auto thermoPropertiesReaction( double T, double& P, const ThermoFun::Reaction& reaction) const -> ThermoFun::ThermoPropertiesReaction`

¶`auto thermoPropertiesReactionFromReactants( double T, double& P, std::string reaction) const -> ThermoFun::ThermoPropertiesReaction`

¶`auto thermoPropertiesReactionFromReactants( double T, double& P, const ThermoFun::Reaction& reaction) const -> ThermoFun::ThermoPropertiesReaction`

¶`auto thermoPropertiesSubstance( double T, double& P, const ThermoFun::Substance& substance) const -> ThermoFun::ThermoPropertiesSubstance`

¶`auto thermoPropertiesSubstance( double T, double& P, std::string substance) const -> ThermoFun::ThermoPropertiesSubstance`