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	empty () const -> bool
	Return true if there are no species in the collection.
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	front () const -> Species const &
	Return the species at the front of the collection.
auto	back () const -> Species const &
	Return the species at the back of the collection.
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

Parameters

symbols

The 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

formulas

The formulas of the species from which elements are extracted.

See also

SpeciesList::withElements

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

• Reaktoro/Core/SpeciesList.hpp