src/tools/calcpot.h

   1 /*
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  35
  36 extern FILE *init_calcpot(const char *log,const char *tpx,const char *table,
  37                           gmx_mtop_t *mtop,
  38                           gmx_localtop_t *top,t_inputrec *inputrec,
  39                           t_commrec **cr,
  40                           t_graph **graph,t_mdatoms **mdatoms,
  41                           t_forcerec **fr,
  42                           gmx_enerdata_t *enerdata,
  43                           real **coulomb,
  44                           matrix box,rvec **x, const output_env_t oenv);
  45
  46 extern void calc_pot(FILE *logf,t_commrec *cr,
  47                      gmx_mtop_t *mtop,
  48                      t_inputrec *inputrec,gmx_localtop_t *top,rvec x[],
  49                      t_forcerec *fr,gmx_enerdata_t *enerd,
  50                      t_mdatoms *mdatoms,real coulomb[],matrix box,t_graph *graph);
  51
  52 extern void write_pdb_coul();
  53
  54 extern void delete_atom(gmx_localtop_t *top,int inr);
  55 /* Delete an atom from a topology */
  56
  57 extern void replace_atom(gmx_localtop_t *top,int inr,char *anm,char *resnm,
  58                          real q,real m,int type);
  59 /* Replace an atom in a topology by someting else */
  60