Gromacs
2025.0-dev-20241029-e106fce
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#include <string>
#include <vector>
#include "gromacs/topology/atoms.h"
Declares helper functions for assigning isotops from atom names.
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. | |