src/tools/readev.c

   1 /*
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  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #include "readev.h"
  40 #include "futil.h"
  41 #include "smalloc.h"
  42
  43 rvec **read_ev(char *fn,int natoms)
  44 {
  45   FILE   *in;
  46   rvec   **ev;
  47   double xx,yy,zz;
  48   int    i,j,k,ei,ai;
  49
  50   snew(ev,DIM*natoms);
  51   for(i=0; (i<DIM*natoms); i++)
  52     snew(ev[i],natoms);
  53   in=ffopen(fn,"r");
  54   for(i=0; (i<DIM*natoms); i++) {
  55     for(j=k=0; (j<natoms); j++) {
  56       fscanf(in,"%d%d%lf%lf%lf",&ei,&ai,&xx,&yy,&zz);
  57       ev[i][j][XX]=xx;
  58       ev[i][j][YY]=yy;
  59       ev[i][j][ZZ]=zz;
  60     }
  61   }
  62   fclose(in);
  63
  64   return ev;
  65 }
  66
  67 real **read_proj(int nev,int nframes,char *base)
  68 {
  69   FILE   *in;
  70   real   **evprj;
  71   char   buf[256];
  72   int    i,j,d;
  73   double x;
  74
  75   snew(evprj,nev);
  76   for(i=0; (i<nev); i++) {
  77     fprintf(stderr,"\rEV %d",i);
  78     snew(evprj[i],nframes);
  79     sprintf(buf,"%s%d",base,i+1);
  80     in=ffopen(buf,"r");
  81     for(j=0; (j<nframes); j++) {
  82       fscanf(in,"%d%lf",&d,&x);
  83       evprj[i][j]=x;
  84     }
  85     fclose(in);
  86   }
  87   fprintf(stderr,"\rSuccesfully read eigenvector projections\n");
  88
  89   return evprj;
  90 }