src/tools/calcpot.h

   1 /*
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   4  *                This source code is part of
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   6  *                 G   R   O   M   A   C   S
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   8  *          GROningen MAchine for Chemical Simulations
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  10  *                        VERSION 3.1
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  32
  33 extern void init_calcpot(int nfile,t_filenm fnm[],t_topology *top,
  34                          rvec **x,t_parm *parm,t_commrec *cr,
  35                          t_graph **graph,t_mdatoms **mdatoms,
  36                          t_nsborder *nsb,t_groups *grps,
  37                          t_forcerec **fr,real **coulomb,
  38                          matrix box);
  39
  40 extern void calc_pot(FILE *logf,t_nsborder *nsb,t_commrec *cr,t_groups *grps,
  41                      t_parm *parm,t_topology *top,rvec x[],t_forcerec *fr,
  42                      t_mdatoms *mdatoms,real coulomb[]);
  43
  44 extern void write_pdb_coul();
  45
  46 extern void delete_atom(t_topology *top,int inr);
  47 /* Delete an atom from a topology */
  48
  49 extern void replace_atom(t_topology *top,int inr,char *anm,char *resnm,
  50                          real q,real m,int type);
  51 /* Replace an atom in a topology by someting else */
  52