isotope.cpp File Reference

#include "isotope.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/stringutil.h"

Include dependency graph for isotope.cpp:

Description

Declares helper functions for assigning isotops from atom names.

Author

Alexey Shvetsov alexx.nosp@m.yum@.nosp@m.gmail.nosp@m..com

Functions
Isotope	gmx::getIsotopeFromString (const std::string &isotope)
	Convert isotope name from string to enum.
std::vector< Isotope >	gmx::getIsotopes (const t_atoms *atoms)
	Reads element list and returns vector of isotopes.