include/steep.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 _steep_h
  31 #define _steep_h
  32
  33 static char *SRCID_steep_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) steep.h 1.6 03 Mar 1996"
  37 #endif /* HAVE_IDENT */
  38 extern real f_max(FILE *log,
  39                   int left,int right,int nprocs,
  40                   int start,int end,rvec grad[]);
  41 /* Globally calculate max force */
  42
  43 extern real f_norm(FILE *log,
  44                   int left,int right,int nprocs,
  45                   int start,int end,rvec grad[]);
  46 /* Calculates norm of forcee */
  47
  48 extern time_t do_steep(FILE *log,int nfile,t_filenm fnm[],
  49                        t_parm *parm,t_topology *top,
  50                        t_groups *grps,t_nsborder *nsb,
  51                        rvec x[],rvec grad[],rvec buf[],t_mdatoms *mdatoms,
  52                        tensor ekin,real ener[],
  53                        t_nrnb nrnb[],
  54                        bool bVerbose,t_commrec *cr,
  55                        t_graph *graph);
  56 /* Do steepest descents EM or something like that! */
  57
  58 #endif  /* _steep_h */