include/mdebin.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  * Good ROcking Metal Altar for Chronical Sinners
  28  */
  29
  30 #ifndef _mdebin_h
  31 #define _mdebin_h
  32
  33 static char *SRCID_mdebin_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) mdebin.h 1.12 2/2/97"
  37 #endif /* HAVE_IDENT */
  38 #include "typedefs.h"
  39 #include "sysstuff.h"
  40 #include "ebin.h"
  41 #include "enxio.h"
  42
  43 typedef struct {
  44   t_ebin *ebin;
  45   int    ie,ib,isvir,ifvir,ipres,ivir,isurft,itc,iu,imu;
  46   int    nE,nEg,nEc,nTC,nU;
  47   int    *igrp;
  48 } t_mdebin;
  49
  50 extern t_mdebin *init_mdebin(int fp_ene,t_groups *grps,t_atoms *atoms,
  51                              t_idef *idef,bool bLR,bool BLJLR,bool bBHAM,
  52                              bool b14,bool bFEP,bool bPcoupl,bool bDispCorr,
  53                              t_commrec *cr);
  54 /* Initiate MD energy bin and write header to energy file. */
  55
  56 extern void upd_mdebin(t_mdebin *md,FILE *fp_dgdl,
  57                        real tmass,int step,real time,
  58                        real ener[],
  59                        matrix box,
  60                        tensor svir,
  61                        tensor fvir,
  62                        tensor vir,
  63                        tensor pres,
  64                        t_groups *grps,
  65                        rvec mu_tot);
  66
  67 extern void print_ebin(int fp_ene,bool bEne,bool bDR,
  68                        FILE *log,int steps,real time,real lamb,
  69                        real SAfactor,int mode,bool bCompact,
  70                        t_mdebin *md,t_groups *grps,t_atoms *atoms);
  71
  72 #endif  /* _mdebin_h */
  73