src/gromacs/gmxpreprocess/topio.h

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  37
  38 #ifndef GMX_GMXPREPROCESS_TOPIO_H
  39 #define GMX_GMXPREPROCESS_TOPIO_H
  40
  41 #include <vector>
  42
  43 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
  44 #include "gromacs/gmxpreprocess/grompp-impl.h"
  45
  46 struct gmx_molblock_t;
  47 struct gmx_mtop_t;
  48 struct t_gromppopts;
  49 struct t_inputrec;
  50 struct warninp;
  51 typedef warninp *warninp_t;
  52
  53 double check_mol(const gmx_mtop_t *mtop, warninp_t wi);
  54 /* Check mass and charge */
  55
  56 char **do_top(gmx_bool                      bVerbose,
  57               const char                   *topfile,
  58               const char                   *topppfile,
  59               t_gromppopts                 *opts,
  60               gmx_bool                      bZero,
  61               struct t_symtab              *symtab,
  62               t_params                      plist[],
  63               int                          *combination_rule,
  64               double                       *repulsion_power,
  65               real                         *fudgeQQ,
  66               gpp_atomtype_t                atype,
  67               int                          *nrmols,
  68               t_molinfo                   **molinfo,
  69               t_molinfo                   **intermolecular_interactions,
  70               const t_inputrec             *ir,
  71               std::vector<gmx_molblock_t>  *molblock,
  72               warninp_t                     wi);
  73
  74 /* This routine expects sys->molt[m].ilist to be of size F_NRE and ordered. */
  75 void generate_qmexcl(gmx_mtop_t *sys, t_inputrec *ir, warninp_t    wi);
  76
  77 #endif