include/init.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 _init_h
  31 #define _init_h
  32
  33 static char *SRCID_init_h = "$Id$";
  34
  35 #ifdef HAVE_IDENT
  36 #ident  "@(#) init.h 1.13 11/23/92"
  37 #endif /* HAVE_IDENT */
  38
  39 #include <stdio.h>
  40 #include "typedefs.h"
  41 #include "mvdata.h"
  42 #include "nsb.h"
  43
  44 typedef enum
  45 {
  46   LIST_SCALARS  =0001,
  47   LIST_PARM     =0002,
  48   LIST_TOP      =0004,
  49   LIST_X        =0010,
  50   LIST_V        =0020,
  51   LIST_F        =0040,
  52   LIST_LOAD     =0100
  53 } t_listitem;
  54
  55 extern void check_nprocs_top(char *fn,t_topology *top,int nprocs);
  56 /* Verify whether this tpr file is for nprocs processors, and quit if not */
  57
  58 extern void init_single(FILE *log,
  59                         t_parm *parm, char *tpbfile, t_topology *top,
  60                         rvec **x,rvec **v,t_mdatoms **mdatoms,
  61                         t_nsborder *nsb);
  62      /*
  63       * Allocates space for the topology (top), the coordinates x, the
  64       * velocities v, masses mass. Reads the parameters, topology,
  65       * coordinates and velocities from the file specified in tpbfile
  66       */
  67
  68 extern void distribute_parts(int left,int right,int pid,int nprocs,
  69                              t_parm *parm,char *tpbfile,int nstDlb);
  70      /*
  71       * Reads the parameters, topology, coordinates and velocities for the
  72       * multi processor version of the program from the file specified in
  73       * parm->files[STATUS_NM]. This file should also contain a so called
  74       * split descriptor which describes how to distribute particles over
  75       * the system. It then selects for all subsystems the appropriate data
  76       * and sends this to the processor using the left and right channels.
  77       * At last it sends its own subsystem down the ring where it is buffered.
  78       * Its own buffers for reading the data from the file are freed, and it
  79       * is now possible to reload this processor from the ring by using the
  80       * init_parts() routine.
  81       * The routine also creates a renum array which can be used for writing
  82       * out the x,v and f for analysis purpose.
  83       */
  84
  85 extern void init_parts(FILE *log,t_commrec *cr,
  86                        t_parm *parm,t_topology *top,
  87                        rvec **x,rvec **v,t_mdatoms **mdatoms,
  88                        t_nsborder *nsb,int list);
  89      /*
  90       * Loads the data for a simulation from the ring. Parameters, topology
  91       * coordinates, velocities, and masses are initialised equal to using
  92       * init_single() in the single processor version. The extra argument
  93       * f_add is allocated to use for the update of the forces, the load
  94       * array specifies in which part of the x and f array the subsystems
  95       * of the other processors are located. Homenr0, homenr1, nparts0 and
  96       * nparts1 are necessary to calculate the non bonded interaction using
  97       * the symmetry and thus calculating every force only once. List is a facility
  98       * for logging (and debugging). One can decide to print none or a set of
  99       * selected parameters to the file specified by log. Parameters are
 100       * printed by or-ing the corresponding items from t_listitem. A 0 (zero)
 101       * specifies that nothing is to be printed on the file. The function
 102       * returns the number of shifts over the ring to perform to calculate
 103       * all interactions.
 104       */
 105
 106 extern void write_parm(FILE *log,char *title,int pid,t_parm *parm);
 107 /* Write parm for debugging */
 108
 109 #endif  /* _init_h */