The attributes of a Species object. More...

#include <Species.hpp>

Collaboration diagram for Species::Attribs:

Public Attributes
String	name
	The name of the species (e.g., `CO2(g)`, `CaCO3(aq)`). More...

String	formula
	The chemical formula of the species (e.g., `H2O`, `CaCO3`, `CO3--`, `CO3-2`). More...

String	substance
	The underlying substance name (e.g. More...

ElementalComposition	elements
	The elements that compose the species (e.g., `{{"H", 2}, {"O", 1}}`). More...

double	charge = 0.0
	The electric charge of the species. More...

AggregateState	aggregate_state = AggregateState::Undefined
	The aggregate state of the species. More...

FormationReaction	formation_reaction
	The formation reaction of the species. More...

StandardThermoModel	std_thermo_model
	The standard thermodynamic model of the species. More...

Strings	tags
	The tags of the species. More...

Detailed Description

The attributes of a Species object.

Member Data Documentation

◆ name

String name

The name of the species (e.g., CO2(g), CaCO3(aq)).

Note: This is a required attribute. The species name must be unique among all other species.

◆ formula

String formula

The chemical formula of the species (e.g., H2O, CaCO3, CO3--, CO3-2).

Note: This is a required attribute.

◆ substance

String substance

The underlying substance name (e.g.

WATER, CARBON-MONOXIDE) of the species.

Note: This is an optional attribute. If empty, formula is used instead.

◆ elements

ElementalComposition elements

The elements that compose the species (e.g., {{"H", 2}, {"O", 1}}).

Note: This is a required attribute.

◆ charge

double charge = 0.0

The electric charge of the species.

Note: This is an optional attribute. If not provided, it's assumed zero.

◆ aggregate_state

AggregateState aggregate_state = AggregateState::Undefined

The aggregate state of the species.

Note: This is a required attribute. AggregateState::Undefined is not accepted.

◆ formation_reaction

FormationReaction formation_reaction

The formation reaction of the species.

Note: This is an optional attribute. This should be set only if the standard thermodynamic model of the species is to be constructed according to a thermodynamic model for a formation reaction. Otherwise, set std_thermo_model.

◆ std_thermo_model

StandardThermoModel std_thermo_model

The standard thermodynamic model of the species.

Note: This is an optional attribute. If empty, formation_reaction is used to construct the standard thermodynamic model of the species. An error is raised if formation_reaction is also empty.

◆ tags

Strings tags

The tags of the species.

Note: This is an optional attribute.

The documentation for this struct was generated from the following file:

Reaktoro/Core/Species.hpp

Public Attributes