isotope.h File Reference

#include <string>
#include <vector>
#include "gromacs/topology/atoms.h"

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Description

Declares helper functions for assigning isotops from atom names.

Author

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

Enumerations
enum	gmx::Isotope {   H, D, He, Li,   Be, B, C, N,   O, F, Ne, Na,   Mg, Al, Si, P,   S, Cl, Ar, K,   Ca, Sc, Ti, V,   Cr, Mn, Fe, Co,   Ni, Cu, Zn, Ga,   Ge, As, Se, Br,   Kr, Rb, Sr, Y,   Zr, Nb, Mo, Tc,   Ru, Rh, Pd, Ag,   Cd, In, Sn, Sb,   Te, I, Xe, Cs,   Ba, La, Ce, Pr,   Nd, Pm, Sm, Eu,   Gd, Tb, Dy, Ho,   Er, Tm, Yb, Lu,   Hf, Ta, W, Re,   Os, Ir, Pt, Au,   Hg, Tl, Pb, Bi,   Po, At, Rn, Fr,   Ra, Ac, Th, Pa,   U, Np, Pu, Am,   Cm, Bk, Cf, Es,   Fm, Md, No, Lr,   Rf, Db, Sg, Bh,   Hs, Mt, Count }
	isotopes

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.