include/init.h

   1 /*
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  36
  37 #ifndef _init_h
  38 #define _init_h
  39
  40 #ifdef HAVE_CONFIG_H
  41 #include <config.h>
  42 #endif
  43
  44 #include <stdio.h>
  45 #include "typedefs.h"
  46 #include "mvdata.h"
  47 #include "nsb.h"
  48 #include "dummies.h"
  49
  50 typedef enum
  51 {
  52   LIST_SCALARS  =0001,
  53   LIST_PARM     =0002,
  54   LIST_TOP      =0004,
  55   LIST_X        =0010,
  56   LIST_V        =0020,
  57   LIST_F        =0040,
  58   LIST_LOAD     =0100
  59 } t_listitem;
  60
  61 extern void check_nnodes_top(char *fn,t_topology *top,int nnodes);
  62 /* Verify whether this tpr file is for nnodes nodes, and quit if not */
  63
  64 extern void init_single(FILE *log,
  65                         t_parm *parm, char *tpbfile, t_topology *top,
  66                         rvec **x,rvec **v,t_mdatoms **mdatoms,
  67                         t_nsborder *nsb);
  68      /*
  69       * Allocates space for the topology (top), the coordinates x, the
  70       * velocities v, masses mass. Reads the parameters, topology,
  71       * coordinates and velocities from the file specified in tpbfile
  72       */
  73
  74 extern void distribute_parts(int left,int right,int pid,int nprocs,
  75                              t_parm *parm,char *tpbfile,int nstDlb);
  76      /*
  77       * Reads the parameters, topology, coordinates and velocities for the
  78       * multi processor version of the program from the file specified in
  79       * parm->files[STATUS_NM]. This file should also contain a so called
  80       * split descriptor which describes how to distribute particles over
  81       * the system. It then selects for all subsystems the appropriate data
  82       * and sends this to the processor using the left and right channels.
  83       * At last it sends its own subsystem down the ring where it is buffered.
  84       * Its own buffers for reading the data from the file are freed, and it
  85       * is now possible to reload this processor from the ring by using the
  86       * init_parts() routine.
  87       * The routine also creates a renum array which can be used for writing
  88       * out the x,v and f for analysis purpose.
  89       */
  90
  91 extern void init_parts(FILE *log,t_commrec *cr,
  92                        t_parm *parm,t_topology *top,
  93                        rvec **x,rvec **v,t_mdatoms **mdatoms,
  94                        t_nsborder *nsb,int list,
  95                        bool *bParallelDummies,
  96                        t_comm_dummies *dummycomm);
  97      /*
  98       * Loads the data for a simulation from the ring. Parameters, topology
  99       * coordinates, velocities, and masses are initialised equal to using
 100       * init_single() in the single processor version. The extra argument
 101       * f_add is allocated to use for the update of the forces, the load
 102       * array specifies in which part of the x and f array the subsystems
 103       * of the other processors are located. Homenr0, homenr1, nparts0 and
 104       * nparts1 are necessary to calculate the non bonded interaction using
 105       * the symmetry and thus calculating every force only once. List is a facility
 106       * for logging (and debugging). One can decide to print none or a set of
 107       * selected parameters to the file specified by log. Parameters are
 108       * printed by or-ing the corresponding items from t_listitem. A 0 (zero)
 109       * specifies that nothing is to be printed on the file. The function
 110       * returns the number of shifts over the ring to perform to calculate
 111       * all interactions.
 112       */
 113
 114 extern void write_parm(FILE *log,char *title,int pid,t_parm *parm);
 115 /* Write parm for debugging */
 116
 117 #endif  /* _init_h */