include/sim_util.h

   1 /*
   2  * $Id$
   3  *
   4  *       This source code is part of
   5  *
   6  *        G   R   O   M   A   C   S
   7  *
   8  * GROningen MAchine for Chemical Simulations
   9  *
  10  *               VERSION 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Green Red Orange Magenta Azure Cyan Skyblue
  28  */
  29
  30 #ifndef _sim_util_h
  31 #define _sim_util_h
  32
  33 static char *SRCID_sim_util_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) sim_util.h 1.20 2/2/97"
  37 #endif /* HAVE_IDENT */
  38
  39 #include "typedefs.h"
  40 #include "network.h"
  41 #include "nsb.h"
  42 #include "mshift.h"
  43 #include "force.h"
  44 #include "tgroup.h"
  45 #include "time.h"
  46
  47 extern void print_time(FILE *out,time_t start,int step,t_inputrec *ir);
  48
  49 extern time_t print_date_and_time(FILE *log,int pid,char *title);
  50
  51 extern void finish_run(FILE *log,t_commrec *cr,
  52                        char *confout,char *traj,
  53                        char *xtc_traj,
  54                        t_nsborder *nsb,
  55                        t_topology *top,
  56                        t_parm *parm,
  57                        real t,real lambda,
  58                        rvec x[],rvec v[],rvec f[],
  59                        t_nrnb nrnb[],
  60                        double dt,int step,
  61                        bool bWriteStat);
  62
  63 extern void nstop_cm(FILE *log,t_commrec *cr,
  64                      int start,int nr_atoms,real mass[],rvec x[],rvec v[]);
  65
  66 extern void calc_dispcorr(FILE *log,bool bDispCorr,t_forcerec *fr,int natoms,
  67                           matrix box,tensor pres,tensor virial,real ener[]);
  68
  69 #endif  /* _sim_util_h */
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