Species.h

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//! @file Species.h Declaration for class Cantera::Species.
 
// This file is part of Cantera. See License.txt in the top-level directory or
// at https://cantera.org/license.txt for license and copyright information.
 
#ifndef CT_SPECIES_H
#define CT_SPECIES_H
 
#include "cantera/base/ct_defs.h"
#include "cantera/base/AnyMap.h"
 
namespace Cantera
{
 
class SpeciesThermoInterpType;
class TransportData;
class XML_Node;
 
//! Contains data about a single chemical species
/*!
 *  This class stores the data about a species which may be needed to add it to
 *  a ThermoPhase or Transport object.
 */
class Species
{
public:
    Species();
 
    //! Constructor
    Species(const std::string& name, const compositionMap& comp,
            double charge=0.0, double size=1.0);
 
    //! Species objects are not copyable or assignable
    Species(const Species&) = delete;
    Species& operator=(const Species& other) = delete;
    ~Species();
 
    //! The name of the species
    std::string name;
 
    //! The elemental composition of the species. Keys are element names; values
    //! are the corresponding atomicities.
    compositionMap composition;
 
    //! The electrical charge on the species, in units of the elementary charge.
    double charge;
 
    //! The effective size of the species. Currently used only for surface
    //! species, where it represents the number of sites occupied.
    double size;
 
    shared_ptr<TransportData> transport;
 
    //! Thermodynamic data for the species
    shared_ptr<SpeciesThermoInterpType> thermo;
 
    //! Extra data used for specific models
    //! @deprecated Superseded by #input. To be removed after Cantera 2.5.
    AnyMap extra;
 
    //! Input parameters used to define a species, e.g. from a YAML input file.
    AnyMap input;
};
 
//! Create a new Species object from a 'species' XML_Node.
//!
//! @deprecated The XML input format is deprecated and will be removed in
//!     Cantera 3.0.
shared_ptr<Species> newSpecies(const XML_Node& species_node);
 
//! Create a new Species object from an AnyMap specification
unique_ptr<Species> newSpecies(const AnyMap& node);
 
//! Generate Species objects for all `<species>` nodes in an XML document.
//!
//! The `<species>` nodes are assumed to be children of the `<speciesData>` node
//! in an XML document with a `<ctml>` root node, as in the case of XML files
//! produced by conversion from CTI files.
//!
//! This function can be used in combination with get_XML_File and
//! get_XML_from_string to get Species objects from either a file or a string,
//! respectively, where the string or file is formatted as either CTI or XML.
//!
//! @deprecated The XML input format is deprecated and will be removed in
//!     Cantera 3.0.
std::vector<shared_ptr<Species> > getSpecies(const XML_Node& node);
 
//! Generate Species objects for each item (an AnyMap) in `items`.
std::vector<shared_ptr<Species>> getSpecies(const AnyValue& items);
 
}
 
#endif