mpqc::MolecularFormula Class Reference

Documentation

The MolecularFormula class is used to calculate the molecular formula of a Molecule and return it as a string. The format is "CxHy<rest of elements>" where the "rest" of elements is given in the order of increasing atomic number.

Public Member Functions
	MolecularFormula (const Molecule &m)
	~MolecularFormula ()
const std::string &	string () const
const formula_type &	formula () const

Constructor & Destructor Documentation

MolecularFormula()

mpqc::MolecularFormula::MolecularFormula ( const Molecule &  m )

explicit

~MolecularFormula()

mpqc::MolecularFormula::~MolecularFormula ( )

inline

Member Function Documentation

formula()

const formula_type& mpqc::MolecularFormula::formula ( ) const

inline

returns the formula as a vector of pairs {atomic number of the element, number of occurrences}

string()

const std::string& mpqc::MolecularFormula::string ( ) const

inline

computes and returns molecular formula

Returns

std::string containing the molecular formula.

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

• mpqc/chemistry/molecule/formula.h
• mpqc/chemistry/molecule/formula.cpp