src/gmxlib/trnio.c

   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 static char *SRCID_trnio_c = "$Id$";
  30
  31
  32 #include <string.h>
  33 #include "sysstuff.h"
  34 #include "smalloc.h"
  35 #include "fatal.h"
  36 #include "txtdump.h"
  37 #include "names.h"
  38 #include "futil.h"
  39 #include "trnio.h"
  40 #include "gmxfio.h"
  41
  42 #define BUFSIZE         128
  43 #define GROMACS_MAGIC   1993
  44
  45 static int nFloatSize(t_trnheader *sh)
  46 {
  47   int nflsize=0;
  48
  49   if (sh->box_size)
  50     nflsize = sh->box_size/(DIM*DIM);
  51   else if (sh->x_size)
  52     nflsize = sh->x_size/(sh->natoms*DIM);
  53   else if (sh->v_size)
  54     nflsize = sh->v_size/(sh->natoms*DIM);
  55   else if (sh->f_size)
  56     nflsize = sh->f_size/(sh->natoms*DIM);
  57   else
  58     fatal_error(0,"Can not determine precision of trn file, quit!");
  59
  60   if (((nflsize != sizeof(float)) && (nflsize != sizeof(double))))
  61     fatal_error(0,"Float size %d. Maybe different CPU?",nflsize);
  62
  63   return nflsize;
  64 }
  65
  66 static bool do_trnheader(int fp,bool bRead,t_trnheader *sh, bool *bOK)
  67 {
  68   static int magic=GROMACS_MAGIC;
  69   static char *version = "GMX_trn_file";
  70   static bool bFirst=TRUE;
  71   char buf[256];
  72
  73   *bOK=TRUE;
  74
  75   fio_select(fp);
  76   if (!do_int(magic))
  77     return FALSE;
  78
  79   if (bRead) {
  80     *bOK = *bOK && do_string(buf);
  81     if (bFirst) {
  82       fprintf(stderr,"trn version: %s\n",buf);
  83       bFirst = FALSE;
  84     }
  85   }
  86   else
  87     *bOK = *bOK && do_string(version);
  88   *bOK = *bOK && do_int(sh->ir_size);
  89   *bOK = *bOK && do_int(sh->e_size);
  90   *bOK = *bOK && do_int(sh->box_size);
  91   *bOK = *bOK && do_int(sh->vir_size);
  92   *bOK = *bOK && do_int(sh->pres_size);
  93   *bOK = *bOK && do_int(sh->top_size);
  94   *bOK = *bOK && do_int(sh->sym_size);
  95   *bOK = *bOK && do_int(sh->x_size);
  96   *bOK = *bOK && do_int(sh->v_size);
  97   *bOK = *bOK && do_int(sh->f_size);
  98
  99   if (!*bOK) return *bOK;
 100   fio_setprecision(fp,(nFloatSize(sh) == sizeof(double)));
 101
 102   *bOK = *bOK && do_int(sh->natoms);
 103   *bOK = *bOK && do_int(sh->step);
 104   *bOK = *bOK && do_int(sh->nre);
 105   *bOK = *bOK && do_real(sh->t);
 106   *bOK = *bOK && do_real(sh->lambda);
 107
 108   return *bOK;
 109 }
 110
 111 void pr_trnheader(FILE *fp,int indent,char *title,t_trnheader *sh)
 112 {
 113   if (sh) {
 114     indent=pr_title(fp,indent,title);
 115     (void) pr_indent(fp,indent);
 116     (void) fprintf(fp,"box_size    = %d\n",sh->box_size);
 117     (void) pr_indent(fp,indent);
 118     (void) fprintf(fp,"x_size      = %d\n",sh->x_size);
 119     (void) pr_indent(fp,indent);
 120     (void) fprintf(fp,"v_size      = %d\n",sh->v_size);
 121     (void) pr_indent(fp,indent);
 122     (void) fprintf(fp,"f_size      = %d\n",sh->f_size);
 123
 124     (void) pr_indent(fp,indent);
 125     (void) fprintf(fp,"natoms      = %d\n",sh->natoms);
 126     (void) pr_indent(fp,indent);
 127     (void) fprintf(fp,"step        = %d\n",sh->step);
 128     (void) pr_indent(fp,indent);
 129     (void) fprintf(fp,"t           = %e\n",sh->t);
 130     (void) pr_indent(fp,indent);
 131     (void) fprintf(fp,"lambda      = %e\n",sh->lambda);
 132   }
 133 }
 134
 135 static bool do_htrn(int fp,bool bRead,t_trnheader *sh,
 136                     rvec *box,rvec *x,rvec *v,rvec *f)
 137 {
 138   matrix pv;
 139   bool bOK;
 140
 141   bOK = TRUE;
 142   if (sh->box_size != 0) bOK = bOK && ndo_rvec(box,DIM);
 143   if (sh->vir_size != 0) bOK = bOK && ndo_rvec(pv,DIM);
 144   if (sh->pres_size!= 0) bOK = bOK && ndo_rvec(pv,DIM);
 145   if (sh->x_size   != 0) bOK = bOK && ndo_rvec(x,sh->natoms);
 146   if (sh->v_size   != 0) bOK = bOK && ndo_rvec(v,sh->natoms);
 147   if (sh->f_size   != 0) bOK = bOK && ndo_rvec(f,sh->natoms);
 148
 149   return bOK;
 150 }
 151
 152 static bool do_trn(int fp,bool bRead,int *step,real *t,real *lambda,
 153                    rvec *box,int *natoms,rvec *x,rvec *v,rvec *f)
 154 {
 155   t_trnheader *sh;
 156   bool bOK;
 157
 158   snew(sh,1);
 159   if (!bRead) {
 160     sh->box_size=(box)?sizeof(matrix):0;
 161     sh->x_size=((x)?(*natoms*sizeof(x[0])):0);
 162     sh->v_size=((v)?(*natoms*sizeof(v[0])):0);
 163     sh->f_size=((f)?(*natoms*sizeof(f[0])):0);
 164     sh->natoms = *natoms;
 165     sh->step   = *step;
 166     sh->nre    = 0;
 167     sh->t      = *t;
 168     sh->lambda = *lambda;
 169   }
 170   if (!do_trnheader(fp,bRead,sh,&bOK))
 171     return FALSE;
 172   if (bRead) {
 173     *natoms = sh->natoms;
 174     *step   = sh->step;
 175     *t      = sh->t;
 176     *lambda = sh->lambda;
 177     if (sh->ir_size)
 178       fatal_error(0,"inputrec in trn file");
 179     if (sh->e_size)
 180       fatal_error(0,"energies in trn file");
 181     if (sh->top_size)
 182       fatal_error(0,"topology in trn file");
 183     if (sh->sym_size)
 184       fatal_error(0,"symbol table in trn file");
 185   }
 186   bOK = do_htrn(fp,bRead,sh,box,x,v,f);
 187
 188   sfree(sh);
 189
 190   return bOK;
 191 }
 192
 193 /************************************************************
 194  *
 195  *  The following routines are the exported ones
 196  *
 197  ************************************************************/
 198
 199 void read_trnheader(char *fn,t_trnheader *trn)
 200 {
 201   int  fp;
 202   bool bOK;
 203
 204   fp = open_trn(fn,"r");
 205   if (!do_trnheader(fp,TRUE,trn,&bOK))
 206     fatal_error(0,"Empty file %s",fn);
 207   close_trn(fp);
 208 }
 209
 210 bool fread_trnheader(int fp,t_trnheader *trn, bool *bOK)
 211 {
 212   return do_trnheader(fp,TRUE,trn,bOK);
 213 }
 214
 215 void write_trn(char *fn,int step,real t,real lambda,
 216                rvec *box,int natoms,rvec *x,rvec *v,rvec *f)
 217 {
 218   int fp;
 219
 220   fp = open_trn(fn,"w");
 221   do_trn(fp,FALSE,&step,&t,&lambda,box,&natoms,x,v,f);
 222   close_trn(fp);
 223 }
 224
 225 void read_trn(char *fn,int *step,real *t,real *lambda,
 226               rvec *box,int *natoms,rvec *x,rvec *v,rvec *f)
 227 {
 228   int fp;
 229
 230   fp = open_trn(fn,"r");
 231   (void) do_trn(fp,TRUE,step,t,lambda,box,natoms,x,v,f);
 232   close_trn(fp);
 233 }
 234
 235 void fwrite_trn(int fp,int step,real t,real lambda,
 236                 rvec *box,int natoms,rvec *x,rvec *v,rvec *f)
 237 {
 238   (void) do_trn(fp,FALSE,&step,&t,&lambda,box,&natoms,x,v,f);
 239 }
 240
 241
 242 bool fread_trn(int fp,int *step,real *t,real *lambda,
 243                rvec *box,int *natoms,rvec *x,rvec *v,rvec *f)
 244 {
 245   return do_trn(fp,TRUE,step,t,lambda,box,natoms,x,v,f);
 246 }
 247
 248 bool fread_htrn(int fp,t_trnheader *trn,rvec *box,rvec *x,rvec *v,rvec *f)
 249 {
 250   return do_htrn(fp,TRUE,trn,box,x,v,f);
 251 }
 252
 253 int open_trn(char *fn,char *mode)
 254 {
 255   return fio_open(fn,mode);
 256 }
 257
 258 void close_trn(int fp)
 259 {
 260   fio_close(fp);
 261 }