include/vcm.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 _vcm_h
  31 #define _vcm_h
  32
  33 static char *SRCID_vcm_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) vcm.h 1.9 9/29/97"
  37 #endif /* HAVE_IDENT */
  38 #include "sysstuff.h"
  39 #include "typedefs.h"
  40
  41 extern void calc_vcm(FILE *log,int homenr,int start,
  42                      real mass[],rvec v[],rvec vcm);
  43
  44 extern void do_stopcm(FILE *log,int homenr,int start,
  45                       rvec v[],rvec mvcm,real tm,real invmass[]);
  46
  47 extern void check_cm(FILE *log,rvec mvcm,real tm);
  48
  49 /* remove global rotation of system by fitting to structure of nstcomm
  50    steps ago */
  51 extern void do_stoprot(FILE *log, int natoms, rvec box, rvec x[],
  52                        real mass[]);
  53
  54 #endif /* _vcm_h */