ChemicalFormula Class Reference

A type used to represent the chemical formula of a chemical species. More...

#include <ChemicalFormula.hpp>

Public Member Functions
	ChemicalFormula ()
	Construct a default ChemicalFormula object.
	ChemicalFormula (const char *formula)
	Construct a ChemicalFormula object with given formula. More...
	ChemicalFormula (String formula)
	Construct a ChemicalFormula object with given formula. More...
	ChemicalFormula (String formula, Pairs< String, double > symbols, double charge)
	Construct a ChemicalFormula object with given formula, element symbols, and charge. More...
auto	str () const -> const String &
	Return the chemical formula of the substance as a string.
auto	elements () const -> const Pairs< String, double > &
	Return the element symbols and their coefficients in the chemical formula.
auto	symbols () const -> Strings
	Return the element symbols in the chemical formula.
auto	coefficients () const -> Vec< double >
	Return the coefficients of the elements in the chemical formula.
auto	coefficient (const String &symbol) const -> double
	Return the coefficient of an element symbol in the chemical formula.
auto	charge () const -> double
	Return the electric charge of the chemical formula.
auto	molarMass () const -> double
	Return the molar mass of the chemical formula (in kg/mol). More...
auto	equivalent (const ChemicalFormula &other) const -> bool
	Return true if another chemical formula is equivalent to this one. More...
	operator String () const
	Convert this ChemicalFormula object into a string.
	operator Pairs< String, double > () const
	Convert this ChemicalFormula object into a Pairs<String, double>.

Static Public Member Functions
static auto	equivalent (const ChemicalFormula &f1, const ChemicalFormula &f2) -> bool
	Return true if two chemical formulas are equivalent.

Detailed Description

A type used to represent the chemical formula of a chemical species.

Constructor & Destructor Documentation

ChemicalFormula() [1/3]

ChemicalFormula

(

const char *

formula

)

Construct a ChemicalFormula object with given formula.

Parameters

formula

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

ChemicalFormula() [2/3]

ChemicalFormula

(

String

formula

)

Construct a ChemicalFormula object with given formula.

Parameters

formula

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

ChemicalFormula() [3/3]

ChemicalFormula	(	String	formula,
		Pairs< String, double >	symbols,
		double	charge
	)

Construct a ChemicalFormula object with given formula, element symbols, and charge.

Parameters

formula	The chemical formula of the species (e.g., HCO3-).
symbols	The element symbols and their coefficients (e.g., {{"H", 1}, {"C", 1}, {"O", 3}} for HCO3-).
charge	The electric charge in the chemical formula (e.g., -1 for HCO3-).

Member Function Documentation

molarMass()

auto molarMass

(

)

const -> double

Return the molar mass of the chemical formula (in kg/mol).

Warning

An error is thrown if the formula contains symbols that do not exist in the periodic table.

equivalent()

auto equivalent

(

const ChemicalFormula &

other

)

const -> bool

Return true if another chemical formula is equivalent to this one.

Two chemical formulas are equivalent if they have the same elemental composition. Consider Ca++ and Ca+2 for example. These two formulas are equivalent, despite the different convention for indicating charge. Another example is CaCO3 and Ca(CO3). All these formulas have identical symbols and coefficients, and are thus equivalent.

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

• Reaktoro/Core/ChemicalFormula.hpp