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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()
|
explicit |
◆ ~MolecularFormula()
|
inline |
Member Function Documentation
◆ formula()
|
inline |
returns the formula as a vector of pairs {atomic number of the element, number of occurrences}
◆ string()
|
inline |
computes and returns molecular formula
- Returns
- std::string containing the molecular formula.
The documentation for this class was generated from the following files:
- mpqc/chemistry/molecule/formula.h
- mpqc/chemistry/molecule/formula.cpp
