/*   CALIB.C   */

# include <stdio.h>
# include <math.h>
# define EOF (-1)

main (argc,argv)
int argc;
char *argv[];
{
  FILE *fp1,*fp2;
  char line[100];
  int a1,a2,c,i,j,k,nl,ni,nc,c1,c2,mode,nr,r1,r2,max,min;
  double c1p,c2p,r1p,r2p,fcor,inte,intref,distref,dist;
  long pos1,pos2;

/*-----------------------------------------------------------------------------
    OPEN FILES AND ASK FOR REQUIRED PARAMETERS 
-----------------------------------------------------------------------------*/

  if (argc != 3) {
    printf ("Usage: 'calib INTEGRALFILE DISTANCEFILE' !\n\n");
    exit (0);
  }

  fp1 = fopen (argv[1],"r");
  fp2 = fopen (argv[2],"w");

  printf ("***   CALIBration of ROESY and NOESY integrals   ***\n");
  printf ("   (ROESY integrals should be offset corrected !)\n\n");
  printf ("Type in reference integral value: ");
  scanf ("%lf",&intref);
  printf ("Type in corresponding distance in nm: ");
  scanf ("%lf",&distref);

/*-----------------------------------------------------------------------------
    SCAN INPUT FILE FOR NUMBER OF LINES 
-----------------------------------------------------------------------------*/

  nl = 0;
  while (i = fgets(line,100,fp1) != 0) {
    ++nl;
  }
  rewind (fp1);

/*-----------------------------------------------------------------------------
    CALCULATE DISTANCES 
-----------------------------------------------------------------------------*/

  for (i=0; i<8; ++i) {
    fgets(line,100,fp1);
    fputs(line,fp2);
  }
  if (nl >= 10) {
    for (i=0; i<(nl-8)/2; ++i) {
      fscanf (fp1,"%d %*d %d %d %lf %lf %lf %*c",&ni,&r1,&r2,&r1p,&r2p,&inte);
      fscanf (fp1,"   %*d %d %d %lf %lf",&c1,&c2,&c1p,&c2p);

      if ((intref/inte) > 0.0) {
        dist = distref * exp(log(intref/inte)/6.0);
        fprintf (fp2,"%3d %4d %4d %10.5lf %10.5lf %10.1lf nm\n",ni,r1,r2,r1p,r2p,dist);
        fprintf (fp2,"    %4d %4d %10.5lf %10.5lf\n",c1,c2,c1p,c2p);
      }
      else {
        fprintf (fp2,"%3d %4d %4d %10.5lf %10.5lf   !!! wrong sign !!!\n",ni,r1,r2,r1p,r2p);
        fprintf (fp2,"    %4d %4d %10.5lf %10.5lf\n",c1,c2,c1p,c2p);
      }
    }
  }

  a1 = fclose (fp1);
  a2 = fclose (fp2);

  if (a1==0 & a2==0) {
    printf ("\n        Files successfully closed,\n");
    printf ("        good bye from CALIB !\n\n");
  }
}