********> bugfix.28
Author:   Bill Ross
Date:     6/28/95

Programs: Carnal

Severity: Moderate

Problem:  Coordinate files are misread when there is no space 
	  (or '-') between numbers.

Affects:  Such files could result from solute drift in vacuum or
	  a periodic system with a dimension >  999.999 Angstroms.
	  Results would reflect a truncation of most of such
	  numbers to only the decimal portion.

	  E.g. 1090.239 below would be read as .239.

          | 160.3661090.239-282.405 339.502 834.935
                   ^^^^^^^^

	  The fix also adds better reporting if a file that is
	  truncated or has a format problem (e.g. *'s due to
	  format overflow) is encountered.

Fix:  Make the following change to util.c - rather than give a
      huge diff, a complete substitution is provided for the
      routine scanfmt():
------------------------------------------------------------------

/***********************************************************************
 							SCANCRD()
************************************************************************/

static char	scanbuf[100];

int 
scancrd(file, x)
FILE	*file;
_REAL	*x;
{
	int	c;

	c = fgetc(file);
	if (c == '\n') 
		c = fgetc(file);
	if (c == EOF)
		return(-1);

	scanbuf[0] = c;
	c = fscanf(file,"%7c", &scanbuf[1]);
	scanbuf[8] = '\0';
	if (c != 1)
		return(-1);
#ifdef DOUBLE
	if (sscanf(scanbuf,"%8lf", x) != 1)
		return(-2);
#else
	if (sscanf(scanbuf,"%8f", x) != 1)
		return(-2);
#endif
	return(0);
}

/***********************************************************************
 							SCANRST()
************************************************************************/

int
scanrst(file, xyz)
FILE	*file;
_REAL	xyz[];
{
	int	c;

	c = fgetc(file);
	if (c == '\n') 
		c = fgetc(file);
	if (c == EOF)
		return(-1);

	scanbuf[0] = c;
	c = fscanf(file,"%35c", &scanbuf[1]);
	scanbuf[36] = '\0';
	if (c != 1)
		return(-1);
#ifdef DOUBLE
	if (sscanf(scanbuf,"%12lf", &xyz[0]) != 1)
		return(-2);
	if (sscanf(scanbuf+12, "%12lf", &xyz[1]) != 1)
		return(-2);
	if (sscanf(scanbuf+24, "%12lf", &xyz[2]) != 1)
		return(-2);
#else
	if (sscanf(scanbuf,"%12f", &xyz[0]) != 1)
		return(-2);
	if (sscanf(scanbuf+12, "%12f", &xyz[1]) != 1)
		return(-2);
	if (sscanf(scanbuf+24, "%12f", &xyz[2]) != 1)
		return(-2);
#endif
	return(0);
}

/***********************************************************************
 							SCANPDB()
************************************************************************/

int
scanpdb(file, xyz)
FILE	*file;
_REAL	xyz[];
{
	int	c;

	if (fscanf(file, "%80c", scanbuf) != 1)
		return(-1);
	scanbuf[78] = '\0';

#ifdef DOUBLE
	if (sscanf(scanbuf+29, "%12lf", &xyz[0]) != 1)
		return(-2);
	if (sscanf(scanbuf+38, "%12lf", &xyz[1]) != 1)
		return(-2);
	if (sscanf(scanbuf+46, "%12lf", &xyz[2]) != 1)
		return(-2);
#else
	if (sscanf(scanbuf+29, "%12f", &xyz[0]) != 1)
		return(-2);
	if (sscanf(scanbuf+38, "%12f", &xyz[1]) != 1)
		return(-2);
	if (sscanf(scanbuf+46, "%12f", &xyz[2]) != 1)
		return(-2);
#endif
	while (1) {	/* skip to eoln */
		c = getc(file); 
		if ( c == 10  ||  c == EOF)
			break;
	}
	return(0);
}

/***********************************************************************
 							SCANFMT()
************************************************************************/

/* 
 *  scanfmt() - read xyz for 1 atom from pdb or other format file 
 */

int
scanfmt(ifmt, file, fname, xyz)
int	ifmt;
FILE	*file;
char	*fname;
_REAL	xyz[];
{
	int	i, rc;

	switch (ifmt) {
		case CRD:
			for (i=0; i<3; i++) {
				rc = scancrd(file, &xyz[i]);
				if (rc)
					break;
			}
			break;
		case RST:
			rc = scanrst(file, xyz);
			break;
		case PDB:
			rc = scanpdb(file, xyz);
			break;

		default:
			fprintf(stderr, "programming error, format %d\n", ifmt);
			exit(1);
	}
	switch (rc) {
		case 0:
			break;
		case -1:
			printf("(EOF reached on %s)\n", fname);
			break;
		case -2:
			printf("* Format problem in %s:\n  [%s]\n", 
					fname, scanbuf);
			printf("* Could be bad format, or truncated file\n");
			break;
		default:
			fprintf(stderr, "programming error, rc %d\n", rc);
			exit(1);
	}
	return(rc);
}
------------------------------------------------------------------

Temporary workarounds: Rerun vacuum simulations that drift using
			translational & rotational motion removal.

Routines affected: All.