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38 #ifndef GMX_GMXPREPROCESS_TOPIO_H
39 #define GMX_GMXPREPROCESS_TOPIO_H
43 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
44 #include "gromacs/gmxpreprocess/grompp-impl.h"
46 struct gmx_molblock_t;
51 enum struct GmxQmmmMode;
52 typedef warninp *warninp_t;
54 double check_mol(const gmx_mtop_t *mtop, warninp_t wi);
55 /* Check mass and charge */
57 char **do_top(bool bVerbose,
59 const char *topppfile,
62 struct t_symtab *symtab,
64 int *combination_rule,
65 double *repulsion_power,
70 t_molinfo **intermolecular_interactions,
72 std::vector<gmx_molblock_t> *molblock,
73 bool *ffParametrizedWithHBondConstraints,
76 /* This routine expects sys->molt[m].ilist to be of size F_NRE and ordered. */
77 void generate_qmexcl(gmx_mtop_t *sys, t_inputrec *ir, warninp_t wi, GmxQmmmMode qmmmMode);