class ThermoBatch

Declaration

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

Description

The Interface class provides an interface to C++ codes coupled to ThermoFunk library for performing calculations related to the standard state properties of substances and reactions at different temperatures and pressures, and retrieve the results as CSV output file, 2D vector (of double or ThrmoScalar types), or single value (of double or ThermoScalar types) for one property-substance-T-P calculation.

The class provides several functions for adding the symbol of the substance or reaction (or lists of symbols) for which the calculations will be performed. The class provides several functions for adding the temperature and pressure points at which the calculations will be performed. The class provides several functions for setting the units in which the results are displayed and the siginificant digits (or precision) in which the values will be written in the output CSV file. The input temperature and pressure should be in celsius and bar

Declared at: ThermoFun/Batch/ThermoBatch.h:85

Method Overview

• public ThermoBatch(std::string filename)
• public ThermoBatch(const ThermoFun::ThermoEngine & engine)
• public ThermoBatch(const ThermoFun::Database & database)
• public auto pressureIncrement() -> const std::map<std::string, double> &
• public auto propertyDigits() -> const std::map<std::string, int> &
• public auto propertyUnits() -> const std::map<std::string, std::string> &
• public auto setBatchPreferences(const ThermoFun::BatchPreferences & value) -> void
• public auto setDigits(const std::map<std::string, int> & digits) -> void
• public auto setPressureIncrement(const double & Pmin, const double & Pmax, const double & Pstep) -> void
• public auto setPropertiesDigits(const ThermoFun::vstr & properties, const std::vector<int> & digits) -> void
• public auto setPropertiesUnits(const ThermoFun::vstr & properties, const ThermoFun::vstr & units) -> void
• public auto setPropertyDigit(const std::string & property, const int & digit) -> void
• public auto setPropertyUnit(const std::string & property, const std::string & unit) -> void
• public auto setPropertyUnitDigit(const std::string & property, const std::string & unit, const int & digit) -> void
• public auto setSolventSymbol(const std::string solventSymbol) -> void
• public auto setTemperatureIncrement(const double & Tmin, const double & Tmax, const double & Tstep) -> void
• public auto setUnits(const std::map<std::string, std::string> & units) -> void
• public auto temperatureIncrement() -> const std::map<std::string, double> &
• public auto thermoPropertiesReaction(double T, double P, std::string symbol, std::string property) -> ThermoFun::Output
• public auto thermoPropertiesReaction(double T, double P, ThermoFun::vstr symbols, ThermoFun::vstr properties) -> ThermoFun::Output
• public auto thermoPropertiesReaction(ThermoFun::vstr symbols, ThermoFun::vstr properties) -> ThermoFun::Output
• public auto thermoPropertiesReaction(ThermoFun::vvd tpPairs, ThermoFun::vstr symbols, ThermoFun::vstr properties) -> ThermoFun::Output
• public auto thermoPropertiesReaction(ThermoFun::vvd tpPairs, ThermoFun::vstr symbols, ThermoFun::vstr properties, ThermoFun::vtpr vTpr) -> ThermoFun::Output
• public auto thermoPropertiesReaction(std::vector<double> temperatures, std::vector<double> pressures, ThermoFun::vstr symbols, ThermoFun::vstr properties) -> ThermoFun::Output
• public auto thermoPropertiesReaction(std::vector<double> temperatures, std::vector<double> pressures, ThermoFun::vstr symbols, ThermoFun::vstr properties, ThermoFun::vtpr vTpr) -> ThermoFun::Output
• public auto thermoPropertiesSubstance(std::vector<double> temperatures, std::vector<double> pressures, ThermoFun::vstr symbols, ThermoFun::vstr properties) -> ThermoFun::Output
• public auto thermoPropertiesSubstance(std::vector<double> temperatures, std::vector<double> pressures, ThermoFun::vstr symbols, ThermoFun::vstr properties, ThermoFun::vtps vTps) -> ThermoFun::Output
• public auto thermoPropertiesSubstance(ThermoFun::vvd tpPairs, ThermoFun::vstr symbols, ThermoFun::vstr properties, ThermoFun::vtps vTps) -> ThermoFun::Output
• public auto thermoPropertiesSubstance(ThermoFun::vvd tpPairs, ThermoFun::vstr symbols, ThermoFun::vstr properties) -> ThermoFun::Output
• public auto thermoPropertiesSubstance(ThermoFun::vstr symbols, ThermoFun::vstr properties) -> ThermoFun::Output
• public auto thermoPropertiesSubstance(double T, double P, ThermoFun::vstr symbols, ThermoFun::vstr properties) -> ThermoFun::Output
• public auto thermoPropertiesSubstance(double T, double P, std::string symbol, std::string property) -> ThermoFun::Output

Methods

¶ThermoBatch(std::string filename)

Description

Interface

Declared at: ThermoFun/Batch/ThermoBatch.h:99

Parameters

std::string filename

¶ThermoBatch(const ThermoFun::ThermoEngine& engine)

Description

ThermoBatch

Declared at: ThermoFun/Batch/ThermoBatch.h:105

Parameters

const ThermoFun::ThermoEngine& engine

¶ThermoBatch(const ThermoFun::Database& database)

Description

Interface constructor

Declared at: ThermoFun/Batch/ThermoBatch.h:93

Parameters

const ThermoFun::Database& database

¶auto pressureIncrement()
    -> const std::map<std::string, double>&

Declared at: ThermoFun/Batch/ThermoBatch.h:139

¶auto propertyDigits()
    -> const std::map<std::string, int>&

Declared at: ThermoFun/Batch/ThermoBatch.h:142

¶auto propertyUnits()
    -> const std::map<std::string, std::string>&

Declared at: ThermoFun/Batch/ThermoBatch.h:141

¶auto setBatchPreferences(
    const ThermoFun::BatchPreferences& value)
    -> void

Declared at: ThermoFun/Batch/ThermoBatch.h:135

Parameters

const ThermoFun::BatchPreferences& value

¶auto setDigits(
    const std::map<std::string, int>& digits)
    -> void

Declared at: ThermoFun/Batch/ThermoBatch.h:108

Parameters

const std::map<std::string, int>& digits

¶auto setPressureIncrement(const double& Pmin,
                          const double& Pmax,
                          const double& Pstep)
    -> void

Declared at: ThermoFun/Batch/ThermoBatch.h:115

Parameters

const double& Pmin

const double& Pmax

const double& Pstep

¶auto setPropertiesDigits(
    const ThermoFun::vstr& properties,
    const std::vector<int>& digits) -> void

Declared at: ThermoFun/Batch/ThermoBatch.h:110

Parameters

const ThermoFun::vstr& properties

const std::vector<int>& digits

¶auto setPropertiesUnits(
    const ThermoFun::vstr& properties,
    const ThermoFun::vstr& units) -> void

Declared at: ThermoFun/Batch/ThermoBatch.h:109

Parameters

const ThermoFun::vstr& properties

const ThermoFun::vstr& units

¶auto setPropertyDigit(const std::string& property,
                      const int& digit) -> void

Declared at: ThermoFun/Batch/ThermoBatch.h:112

Parameters

const std::string& property

const int& digit

¶auto setPropertyUnit(const std::string& property,
                     const std::string& unit)
    -> void

Declared at: ThermoFun/Batch/ThermoBatch.h:111

Parameters

const std::string& property

const std::string& unit

¶auto setPropertyUnitDigit(
    const std::string& property,
    const std::string& unit,
    const int& digit) -> void

Declared at: ThermoFun/Batch/ThermoBatch.h:113

Parameters

const std::string& property

const std::string& unit

const int& digit

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

Declared at: ThermoFun/Batch/ThermoBatch.h:136

Parameters

const std::string solventSymbol

¶auto setTemperatureIncrement(const double& Tmin,
                             const double& Tmax,
                             const double& Tstep)
    -> void

Declared at: ThermoFun/Batch/ThermoBatch.h:114

Parameters

const double& Tmin

const double& Tmax

const double& Tstep

¶auto setUnits(const std::map<std::string,
                             std::string>& units)
    -> void

Declared at: ThermoFun/Batch/ThermoBatch.h:107

Parameters

const std::map<std::string, std::string>& units

¶auto temperatureIncrement()
    -> const std::map<std::string, double>&

Declared at: ThermoFun/Batch/ThermoBatch.h:138

¶auto thermoPropertiesReaction(
    double T,
    double P,
    std::string symbol,
    std::string property) -> ThermoFun::Output

Declared at: ThermoFun/Batch/ThermoBatch.h:127

Parameters

double T

double P

std::string symbol

std::string property

¶auto thermoPropertiesReaction(
    double T,
    double P,
    ThermoFun::vstr symbols,
    ThermoFun::vstr properties)
    -> ThermoFun::Output

Declared at: ThermoFun/Batch/ThermoBatch.h:128

Parameters

double T

double P

ThermoFun::vstr symbols

ThermoFun::vstr properties

¶auto thermoPropertiesReaction(
    ThermoFun::vstr symbols,
    ThermoFun::vstr properties)
    -> ThermoFun::Output

Declared at: ThermoFun/Batch/ThermoBatch.h:129

Parameters

ThermoFun::vstr symbols

ThermoFun::vstr properties

¶auto thermoPropertiesReaction(
    ThermoFun::vvd tpPairs,
    ThermoFun::vstr symbols,
    ThermoFun::vstr properties)
    -> ThermoFun::Output

Declared at: ThermoFun/Batch/ThermoBatch.h:130

Parameters

ThermoFun::vvd tpPairs

ThermoFun::vstr symbols

ThermoFun::vstr properties

¶auto thermoPropertiesReaction(
    ThermoFun::vvd tpPairs,
    ThermoFun::vstr symbols,
    ThermoFun::vstr properties,
    ThermoFun::vtpr vTpr) -> ThermoFun::Output

Declared at: ThermoFun/Batch/ThermoBatch.h:131

Parameters

ThermoFun::vvd tpPairs

ThermoFun::vstr symbols

ThermoFun::vstr properties

ThermoFun::vtpr vTpr

¶auto thermoPropertiesReaction(
    std::vector<double> temperatures,
    std::vector<double> pressures,
    ThermoFun::vstr symbols,
    ThermoFun::vstr properties)
    -> ThermoFun::Output

Declared at: ThermoFun/Batch/ThermoBatch.h:132

Parameters

std::vector<double> temperatures

std::vector<double> pressures

ThermoFun::vstr symbols

ThermoFun::vstr properties

¶auto thermoPropertiesReaction(
    std::vector<double> temperatures,
    std::vector<double> pressures,
    ThermoFun::vstr symbols,
    ThermoFun::vstr properties,
    ThermoFun::vtpr vTpr) -> ThermoFun::Output

Declared at: ThermoFun/Batch/ThermoBatch.h:133

Parameters

std::vector<double> temperatures

std::vector<double> pressures

ThermoFun::vstr symbols

ThermoFun::vstr properties

ThermoFun::vtpr vTpr

¶auto thermoPropertiesSubstance(
    std::vector<double> temperatures,
    std::vector<double> pressures,
    ThermoFun::vstr symbols,
    ThermoFun::vstr properties)
    -> ThermoFun::Output

Declared at: ThermoFun/Batch/ThermoBatch.h:123

Parameters

std::vector<double> temperatures

std::vector<double> pressures

ThermoFun::vstr symbols

ThermoFun::vstr properties

¶auto thermoPropertiesSubstance(
    std::vector<double> temperatures,
    std::vector<double> pressures,
    ThermoFun::vstr symbols,
    ThermoFun::vstr properties,
    ThermoFun::vtps vTps) -> ThermoFun::Output

Declared at: ThermoFun/Batch/ThermoBatch.h:124

Parameters

std::vector<double> temperatures

std::vector<double> pressures

ThermoFun::vstr symbols

ThermoFun::vstr properties

ThermoFun::vtps vTps

¶auto thermoPropertiesSubstance(
    ThermoFun::vvd tpPairs,
    ThermoFun::vstr symbols,
    ThermoFun::vstr properties,
    ThermoFun::vtps vTps) -> ThermoFun::Output

Declared at: ThermoFun/Batch/ThermoBatch.h:122

Parameters

ThermoFun::vvd tpPairs

ThermoFun::vstr symbols

ThermoFun::vstr properties

ThermoFun::vtps vTps

¶auto thermoPropertiesSubstance(
    ThermoFun::vvd tpPairs,
    ThermoFun::vstr symbols,
    ThermoFun::vstr properties)
    -> ThermoFun::Output

Declared at: ThermoFun/Batch/ThermoBatch.h:121

Parameters

ThermoFun::vvd tpPairs

ThermoFun::vstr symbols

ThermoFun::vstr properties

¶auto thermoPropertiesSubstance(
    ThermoFun::vstr symbols,
    ThermoFun::vstr properties)
    -> ThermoFun::Output

Declared at: ThermoFun/Batch/ThermoBatch.h:120

Parameters

ThermoFun::vstr symbols

ThermoFun::vstr properties

¶auto thermoPropertiesSubstance(
    double T,
    double P,
    ThermoFun::vstr symbols,
    ThermoFun::vstr properties)
    -> ThermoFun::Output

Declared at: ThermoFun/Batch/ThermoBatch.h:119

Parameters

double T

double P

ThermoFun::vstr symbols

ThermoFun::vstr properties

¶auto thermoPropertiesSubstance(
    double T,
    double P,
    std::string symbol,
    std::string property) -> ThermoFun::Output

Declared at: ThermoFun/Batch/ThermoBatch.h:118

Parameters

double T

double P

std::string symbol

std::string property