src/kernel/topio.h

   1 /*
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  35
  36 #ifndef _topio_h
  37 #define _topio_h
  38
  39 #include "typedefs.h"
  40 #include "readir.h"
  41 #include "grompp.h"
  42 #include "gpp_atomtype.h"
  43
  44 extern double check_mol(gmx_mtop_t *mtop,warninp_t wi);
  45 /* Check mass and charge */
  46
  47 extern char **do_top(gmx_bool         bVerbose,
  48                      const char   *topfile,
  49                      const char   *topppfile,
  50                      t_gromppopts *opts,
  51                      gmx_bool         bZero,
  52                      t_symtab     *symtab,
  53                      t_params     plist[],
  54                      int          *combination_rule,
  55                      double       *repulsion_power,
  56                      real         *fudgeQQ,
  57                      gpp_atomtype_t atype,
  58                      int          *nrmols,
  59                      t_molinfo    **molinfo,
  60                      t_inputrec   *ir,
  61                      int          *nmolblock,
  62                      gmx_molblock_t **molblock,
  63                      gmx_bool         bGB,
  64                      warninp_t    wi);
  65
  66
  67 /* This routine expects sys->molt[m].ilist to be of size F_NRE and ordered. */
  68 void generate_qmexcl(gmx_mtop_t *sys,t_inputrec *ir);
  69
  70 #endif  /* _topio_h */