src/tools/calcpot.h

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  38
  39 extern FILE *init_calcpot(const char *log,const char *tpx,const char *table,
  40                           gmx_mtop_t *mtop,
  41                           gmx_localtop_t *top,t_inputrec *inputrec,
  42                           t_commrec **cr,
  43                           t_graph **graph,t_mdatoms **mdatoms,
  44                           t_forcerec **fr,
  45                           gmx_enerdata_t *enerdata,
  46                           real **coulomb,
  47                           matrix box,rvec **x, const output_env_t oenv);
  48
  49 extern void calc_pot(FILE *logf,t_commrec *cr,
  50                      gmx_mtop_t *mtop,
  51                      t_inputrec *inputrec,gmx_localtop_t *top,rvec x[],
  52                      t_forcerec *fr,gmx_enerdata_t *enerd,
  53                      t_mdatoms *mdatoms,real coulomb[],matrix box,t_graph *graph);
  54
  55 extern void write_pdb_coul();
  56
  57 extern void delete_atom(gmx_localtop_t *top,int inr);
  58 /* Delete an atom from a topology */
  59
  60 extern void replace_atom(gmx_localtop_t *top,int inr,char *anm,char *resnm,
  61                          real q,real m,int type);
  62 /* Replace an atom in a topology by someting else */
  63