Reaktoro  v2.0.0
A unified framework for modeling chemically reactive systems
SpeciesList Class Reference

A type used as a collection of species. More...

#include <SpeciesList.hpp>

Public Types

using value_type = Species
 The type of the value stored in a SpeciesList (for STL compatibility reasons).
 

Public Member Functions

 SpeciesList ()
 Construct a default SpeciesList object.
 
 SpeciesList (std::initializer_list< Species > species)
 Construct an SpeciesList object with given species.
 
 SpeciesList (const Vec< Species > &species)
 Construct an SpeciesList object with given species.
 
 SpeciesList (const StringList &formulas)
 Construct an SpeciesList object with given species formulas.
 
auto append (const Species &species) -> void
 Append a new species to the list of species.
 
auto data () const -> const Vec< Species > &
 Return the internal collection of Species objects.
 
auto size () const -> Index
 Return the number of species in the collection.
 
auto elements () const -> ElementList
 Return the elements that compose the species in the collection sorted in ascending order of molar mass.
 
auto operator[] (Index i) const -> const Species &
 Return the Species object with given index.
 
auto operator[] (Index i) -> Species &
 Return the Species object with given index.
 
auto find (const String &name) const -> Index
 Return the index of the first species with given unique name or the number of species if not found.
 
auto findWithName (const String &name) const -> Index
 Return the index of the first species with given unique name or the number of species if not found.
 
auto findWithFormula (const ChemicalFormula &formula) const -> Index
 Return the index of the first species with equivalent formula or the number of species if not found.
 
auto findWithSubstance (const String &substance) const -> Index
 Return the index of the first species with given substance name or the number of species if not found.
 
auto index (const String &name) const -> Index
 Return the index of the first species with given unique name or throw a runtime error if not found.
 
auto indexWithName (const String &name) const -> Index
 Return the index of the species with given unique name or throw a runtime error if not found.
 
auto indexWithFormula (const ChemicalFormula &formula) const -> Index
 Return the index of the first species with equivalent formula or throw a runtime error if not found.
 
auto indexWithSubstance (const String &substance) const -> Index
 Return the index of the first species with given substance name or throw a runtime error if not found.
 
auto get (const String &name) const -> const Species &
 Return the species with a given name.
 
auto getWithName (const String &name) const -> const Species &
 Return the species with a given name.
 
auto getWithFormula (const ChemicalFormula &formula) const -> const Species &
 Return the species with a given formula.
 
auto getWithSubstance (const String substance) const -> const Species &
 Return the species with a given substance name.
 
auto withNames (const StringList &names) const -> SpeciesList
 Return all species with given names.
 
auto withFormulas (const StringList &formulas) const -> SpeciesList
 Return all species with given substance formulas.
 
auto withSubstances (const StringList &substances) const -> SpeciesList
 Return all species with given substance names.
 
auto withAggregateState (AggregateState state) const -> SpeciesList
 Return all species with a given aggregate state.
 
auto withCharge (real value) const -> SpeciesList
 Return all species with a given charge.
 
auto withTag (String tag) const -> SpeciesList
 Return all species with a given tag.
 
auto withoutTag (String tag) const -> SpeciesList
 Return all species without a given tag.
 
auto withTags (const StringList &tags) const -> SpeciesList
 Return all species with given tags.
 
auto withoutTags (const StringList &tags) const -> SpeciesList
 Return all species without given tags.
 
auto withElements (const StringList &symbols) const -> SpeciesList
 Return all species with a certain elemental composition. More...
 
auto withElementsOf (const StringList &formulas) const -> SpeciesList
 Return all species with a certain elemental composition. More...
 
 operator Vec< Species > & ()
 Convert this SpeciesList object into its Data.
 
 operator Vec< Species >const & () const
 Convert this SpeciesList object into its Data.
 
template<typename InputIterator >
 SpeciesList (InputIterator begin, InputIterator end)
 Construct an SpeciesList object with given begin and end iterators.
 
auto begin () const
 Return begin const iterator of this SpeciesList instance (for STL compatibility reasons).
 
auto begin ()
 Return begin iterator of this SpeciesList instance (for STL compatibility reasons).
 
auto end () const
 Return end const iterator of this SpeciesList instance (for STL compatibility reasons).
 
auto end ()
 Return end iterator of this SpeciesList instance (for STL compatibility reasons).
 
auto push_back (const Species &species) -> void
 Append a new Species at the back of the container (for STL compatibility reasons).
 
template<typename Iterator , typename InputIterator >
auto insert (Iterator pos, InputIterator begin, InputIterator end) -> void
 Insert a container of Species objects into this SpeciesList instance (for STL compatibility reasons).
 

Detailed Description

A type used as a collection of species.

Member Function Documentation

◆ withElements()

auto withElements ( const StringList symbols) const -> SpeciesList

Return all species with a certain elemental composition.

This method filters the species composed of one or more given elements, as shown below.

using namespace Reaktoro;
SpeciesList specieslist("H2O H+ OH- H2 O2 Na+ Cl- NaCl CO2 HCO3- CO3-2 CH4");
SpeciesList list1 = specieslist.withElements("H O"); // H2O H+ OH- H2 O2
SpeciesList list2 = specieslist.withElements("H O C"); // H2O H+ OH- H2 O2 CO2 HCO3- CO3-2 CH4
SpeciesList list4 = specieslist.withElements("H O Na Cl"); // H2O H+ OH- H2 O2 Na+ Cl- NaCl
SpeciesList list5 = specieslist.withElements("H O Na Cl C"); // H2O H+ OH- H2 O2 Na+ Cl- NaCl CO2 HCO3- CO3-2 CH4
SpeciesList()
Construct a default SpeciesList object.
The namespace containing all components of the Reaktoro library.
Definition: Algorithms.hpp:28
Parameters
symbolsThe element symbols of interest.
See also
SpeciesList::withElementsOf

◆ withElementsOf()

auto withElementsOf ( const StringList formulas) const -> SpeciesList

Return all species with a certain elemental composition.

This method extracts the elements from a given set of chemical formulas and then filters the species composed of one or more such elements, as shown below.

using namespace Reaktoro;
SpeciesList specieslist("H2O H+ OH- H2 O2 Na+ Cl- NaCl CO2 HCO3- CO3-2 CH4");
SpeciesList list1 = specieslist.withElementsOf("H2O"); // H2O H+ OH- H2 O2
SpeciesList list2 = specieslist.withElementsOf("H2O CO2"); // H2O H+ OH- H2 O2 CO2 HCO3- CO3-2 CH4
SpeciesList list3 = specieslist.withElementsOf("H2O NaCl"); // H2O H+ OH- H2 O2 Na+ Cl- NaCl
SpeciesList list4 = specieslist.withElementsOf("H2O Na+ Cl-"); // H2O H+ OH- H2 O2 Na+ Cl- NaCl
Parameters
formulasThe formulas of the species from which elements are extracted.
See also
SpeciesList::withElements

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