class Reaction

Declaration

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

Description

The Reaction class is a type used to describe a reaction

Declared at: ThermoFun/Reaction.h:19

Method Overview

Methods

Reaction(std::string jsonReaction)

Description

Constrcut a Reaction instance from a JSON string

Declared at: ThermoFun/Reaction.h:26

Parameters

std::string jsonReaction

Reaction(const ThermoFun::Reaction& other)

Description

Construct a copy of an Reaction instance

Declared at: ThermoFun/Reaction.h:29

Parameters

const ThermoFun::Reaction& other

Reaction()

Description

Constrcut a default Reaction instance

Declared at: ThermoFun/Reaction.h:23

auto calc_logK_fT_coefficients() -> ThermoFun::vd

Description

Returns the vector of logK as a function of T coefficients calculated based on the defined method and the available data

Declared at: ThermoFun/Reaction.h:157

auto checkCalcMethodBounds(
    std::string modelName,
    double T,
    double P,
    ThermoFun::ThermoPropertiesReaction& tpr)
    -> void

Description

Checks if the method of clauclation is out of provided T and P bounds. If out of bounds sets the corresponding message inside the property status

Declared at: ThermoFun/Reaction.h:154

Parameters

std::string modelName
Given model name
double T
temparature in bar
double P
pressure in C
ThermoFun::ThermoPropertiesReaction& tpr
calculated properties of the reaction, their status message is changed is T and P is out of bounds

auto equation() const -> std::string

Description

Returns the equation of the Reaction

Declared at: ThermoFun/Reaction.h:103

auto fromEquation(
    const std::string& reactionEquation) -> void

Description

fromEquation initialize the reaction using a reaction equation

Declared at: ThermoFun/Reaction.h:93

Parameters

const std::string& reactionEquation
e.g. Calcite = Ca+2 + CO3-2 (use the symbols of substances!)

auto jsonString() const -> std::string

Description

jonString

Declared at: ThermoFun/Reaction.h:146

Returns

record in json string

auto lowerP() const -> double

Description

Return upper presure limit of the correction method (Pa)

Declared at: ThermoFun/Reaction.h:125

auto lowerT() const -> double

Description

Return upper temperature limit of the correction method (K)

Declared at: ThermoFun/Reaction.h:122

auto methodGenEOS() const
    -> MethodGenEoS_Thrift::type

Description

Return the general EOS method code

Declared at: ThermoFun/Reaction.h:134

auto method_P() const -> MethodCorrP_Thrift::type

Description

Return the pressure correction method code

Declared at: ThermoFun/Reaction.h:140

auto method_T() const -> MethodCorrT_Thrift::type

Description

Return the temperature correction method code

Declared at: ThermoFun/Reaction.h:137

auto name() const -> std::string

Description

Returns the name of the chemical Reaction

Declared at: ThermoFun/Reaction.h:97

auto reactants() const
    -> std::map<std::string, double>

Description

Returns the map of reactants symbols and their coeffiicents

Declared at: ThermoFun/Reaction.h:106

auto referenceP() const -> double

Description

Returns the references pressure (Pa)

Declared at: ThermoFun/Reaction.h:119

auto referenceT() const -> double

Description

Returns the references temperature (K)

Declared at: ThermoFun/Reaction.h:116

auto setEquation(std::string equation) -> void

Description

Set the equation of the Reaction

Declared at: ThermoFun/Reaction.h:45

Parameters

std::string equation

auto setJsonString(const std::string& jString)
    -> void

Description

setJsonString stores the json object of the record

Declared at: ThermoFun/Reaction.h:87

Parameters

const std::string& jString

auto setLowerP(double P) -> void

Description

Set upper presure limit of the correction method (Pa)

Declared at: ThermoFun/Reaction.h:60

Parameters

double P

auto setLowerT(double T) -> void

Description

Set upper temperature limit of the correction method (K)

Declared at: ThermoFun/Reaction.h:57

Parameters

double T

auto setMethodGenEoS(
    MethodGenEoS_Thrift::type method_genEoS)
    -> void

Description

Set the code for general EOS calculation method

Declared at: ThermoFun/Reaction.h:69

Parameters

MethodGenEoS_Thrift::type method_genEoS

auto setMethod_P(
    MethodCorrP_Thrift::type method_P) -> void

Description

Set the code for the pressure correction method

Declared at: ThermoFun/Reaction.h:75

Parameters

MethodCorrP_Thrift::type method_P

auto setMethod_T(
    MethodCorrT_Thrift::type method_T) -> void

Description

Set the code for the temperature correction method

Declared at: ThermoFun/Reaction.h:72

Parameters

MethodCorrT_Thrift::type method_T

auto setName(std::string name) -> void

Description

Set the name of the Reaction.

Declared at: ThermoFun/Reaction.h:39

Parameters

std::string name

auto setReactants(
    std::map<std::string, double> reactants)
    -> void

Description

Set map of reactant symbols

Declared at: ThermoFun/Reaction.h:48

Parameters

std::map<std::string, double> reactants

auto setReferenceP(double P) -> void

Description

Set references pressure for the standard proeprties of reaction (Pa)

Declared at: ThermoFun/Reaction.h:54

Parameters

double P

auto setReferenceT(double T) -> void

Description

Set reference temperature fo the standard properties of reaction (K)

Declared at: ThermoFun/Reaction.h:51

Parameters

double T

auto setSymbol(std::string symbol) -> void

Description

Set the symbol of the Reaction.

Declared at: ThermoFun/Reaction.h:42

Parameters

std::string symbol

auto setThermoParameters(
    ThermoFun::ThermoParametersReaction param)
    -> void

Description

Set the parameters used for calculating the proeprties of reaction at T and P

Declared at: ThermoFun/Reaction.h:81

Parameters

ThermoFun::ThermoParametersReaction param

auto setThermoReferenceProperties(
    ThermoFun::ThermoPropertiesReaction refprop)
    -> void

Description

Set the refereneces proeprties of reaction

Declared at: ThermoFun/Reaction.h:78

Parameters

ThermoFun::ThermoPropertiesReaction refprop

auto setUpperP(double P) -> void

Description

Set lower pressure limit for the correction method (Pa)

Declared at: ThermoFun/Reaction.h:66

Parameters

double P

auto setUpperT(double T) -> void

Description

Set lower temperature limit of the correction method (K)

Declared at: ThermoFun/Reaction.h:63

Parameters

double T

auto symbol() const -> std::string

Description

Returns the symbol of the Reaction

Declared at: ThermoFun/Reaction.h:100

auto thermoParameters() const
    -> ThermoFun::ThermoParametersReaction

Description

Returns an instance of the defined parameters of the reaction

Declared at: ThermoFun/Reaction.h:113

auto thermoReferenceProperties() const
    -> ThermoFun::ThermoPropertiesReaction

Description

Returns the references proeprties of the reaction

Declared at: ThermoFun/Reaction.h:109

auto thermo_ref_prop() const
    -> ThermoFun::ThermoPropertiesReaction

Declared at: ThermoFun/Reaction.h:110

auto upperP() const -> double

Description

Return lower pressure limit for the correction method (Pa)

Declared at: ThermoFun/Reaction.h:131

auto upperT() const -> double

Description

Return lower temperature limit of the correction method (K)

Declared at: ThermoFun/Reaction.h:128

virtual ~Reaction()

Description

Destroy this instance

Declared at: ThermoFun/Reaction.h:35