src/tools/readev.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  * Great Red Oystrich Makes All Chemists Sane
  28  */
  29 static char *SRCID_readev_c = "$Id$";
  30
  31 #include "readev.h"
  32 #include "futil.h"
  33 #include "smalloc.h"
  34
  35 rvec **read_ev(char *fn,int natoms)
  36 {
  37   FILE   *in;
  38   rvec   **ev;
  39   double xx,yy,zz;
  40   int    i,j,k,ei,ai;
  41
  42   snew(ev,DIM*natoms);
  43   for(i=0; (i<DIM*natoms); i++)
  44     snew(ev[i],natoms);
  45   in=ffopen(fn,"r");
  46   for(i=0; (i<DIM*natoms); i++) {
  47     for(j=k=0; (j<natoms); j++) {
  48       fscanf(in,"%d%d%lf%lf%lf",&ei,&ai,&xx,&yy,&zz);
  49       ev[i][j][XX]=xx;
  50       ev[i][j][YY]=yy;
  51       ev[i][j][ZZ]=zz;
  52     }
  53   }
  54   fclose(in);
  55
  56   return ev;
  57 }
  58
  59 real **read_proj(int nev,int nframes,char *base)
  60 {
  61   FILE   *in;
  62   real   **evprj;
  63   char   buf[256];
  64   int    i,j,d;
  65   double x;
  66
  67   snew(evprj,nev);
  68   for(i=0; (i<nev); i++) {
  69     fprintf(stderr,"\rEV %d",i);
  70     snew(evprj[i],nframes);
  71     sprintf(buf,"%s%d",base,i+1);
  72     in=ffopen(buf,"r");
  73     for(j=0; (j<nframes); j++) {
  74       fscanf(in,"%d%lf",&d,&x);
  75       evprj[i][j]=x;
  76     }
  77     fclose(in);
  78   }
  79   fprintf(stderr,"\rSuccesfully read eigenvector projections\n");
  80
  81   return evprj;
  82 }