Chemical reaction

class CChemicalReaction

Description of the chemical reaction.

Public Types

enum class ESubstance

Substance type.

Values:

enumerator REACTANT: Educt substance.

enumerator PRODUCT: Product substance.

Public Functions

CChemicalReaction() = default: Default constructor.

CChemicalReaction(const CChemicalReaction &_other)

Copy constructor.

Parameters: _other – Target chemical reaction.

CChemicalReaction &operator=(const CChemicalReaction &_other)

Copy assignment operator.

Parameters: _other – Target chemical reaction.
Returns: Reference to this reaction.

CChemicalReaction(CChemicalReaction &&_other) = default

Move constructor.

Parameters: _other – Target chemical reaction.

CChemicalReaction &operator=(CChemicalReaction &&_other) = default

Move assignment operator.

Parameters: _other – Target chemical reaction.
Returns: Reference to this reaction.

void Swap(CChemicalReaction &_other) noexcept

Swaps two reactions.

Parameters: _other – Target chemical reaction.

void SetName(const std::string &_name)

Sets name of the reaction.

Parameters: _name – Reaction name.

std::string GetName() const

Returns name of the reaction.

Returns: Reaction name.

SChemicalSubstance *AddSubstance()

Adds a new empty chemical substance to the reaction.

Returns: Pointer to the added reaction.

void AddSubstance(const SChemicalSubstance &_substance)

Adds a new chemical substance to the reaction.

Parameters: _substance – New substance.

void RemoveSubstance(size_t _index)

Removes substance with the specified index.

Parameters: _index – Index of the substance.

std::vector<const SChemicalSubstance*> GetSubstances() const

Returns all defined substances.

Returns: Constant pointers to all defined substances.

std::vector<SChemicalSubstance*> GetSubstances()

Returns all defined substances.

Returns: Pointers to all defined substances.

size_t GetSubstancesNumber() const

Returns number of defined substances.

Returns: Number of defined substances.

std::vector<const SChemicalSubstance*> GetSubstances(EPhase _phase) const

Returns all defined substances of the specified phase.

Parameters: _phase – Target phase.
Returns: Constant pointers to substances.

std::vector<SChemicalSubstance*> GetSubstances(EPhase _phase)

Returns all defined substances of the specified phase.

Parameters: _phase – Target phase.
Returns: Pointers to substances.

std::vector<const SChemicalSubstance*> GetSubstances(ESubstance _type) const

Returns all defined substances of the specified type.

Parameters: _type – Type of the substance.
Returns: Constant pointers to substances.

std::vector<SChemicalSubstance*> GetSubstances(ESubstance _type)

Returns all defined substances of the specified type.

Parameters: _type – Type of the substance.
Returns: Pointers to substances.

std::vector<const SChemicalSubstance*> GetSubstances(EPhase _phase, ESubstance _type) const

Returns all defined substances of the specified phase and type.

Parameters

_phase – Target phase.
_type – Type of the substance.

Returns

Constant pointers to substances.

std::vector<SChemicalSubstance*> GetSubstances(EPhase _phase, ESubstance _type)

Returns all defined substances of the specified phase and type.

Parameters

_phase – Target phase.
_type – Type of the substance.

Returns

Pointers to substances.

void SetBaseSubstance(size_t _index)

Sets index of the base substance.

Parameters: _index – Index of the substance.

const SChemicalSubstance *GetBaseSubstance() const

Returns base substance.

Returns: Pointer to the substance.

SChemicalSubstance *GetBaseSubstance()

Returns base substance.

Returns: Pointer to the substance.

size_t GetBaseSubstanceIndex() const

Returns index of the base substance.

Returns: Index to the substance.

void SetEnthalpy(double _enthalpy)

Sets specific reaction enthalpy [J/mol].

Parameters: _enthalpy – Reaction enthalpy.

double GetEnthalpy() const

Returns specific reaction enthalpy [J/mol].

Returns: Reaction enthalpy.

struct SChemicalSubstance

Description of the chemical substance.

Public Functions

SChemicalSubstance() = default: Default constructor.

inline SChemicalSubstance(std::string _key, double _nu, double _order, EPhase _phase)

Creates a new substance.

Parameters

_key – Unique key of the chemical substance from MDB.
_nu – Stoichiometric coefficient of the substance in the reaction. >0 - product, <0 - reactant.
_order – Partial order of reaction for the substance.
_phase – Phase of the substance.

inline ESubstance GetType() const

Returns type of the substance based on the value of stoichiometric coefficient.

Returns: Type of the substance in the reaction.

Public Members

std::string key: Unique key of the chemical substance from MDB.

double nu = 1.0: Stoichiometric coefficient of this substance in the reaction.

double order = 0.0: Partial order of reaction for this substance.

EPhase phase = EPhase::UNDEFINED : Phase of this substance.

double MM = 0.0: Molar mass of this substance.