********> bugfix.40
Author:   Bill Ross
Date:     Jul 16 99

Programs: Carnal

Severity: Moderate

Description: Writing pdb files: when residue number exceeds the 
	pdb standard field (>9999), the coordinates get pushed
	to the right. For example:

ATOM  34033  H2  WAT  9999      16.697  72.812  10.822
TER
ATOM  34034  O   WAT  10000      26.851  73.486   6.500

Fix:  Make the following changes to pdbgen.c:
----------------------------------------------------------------------

*** OLD pdbgen.c
--- NEW pdbgen.c
***************
***************
*** 128,138 ****
  		exit(1);
  	}
  	for (j=0; j<prm->Nres; j++) {
! 		int	j4 = 4 * j;
  #ifdef DBG
  		printf("pdbgen res %d Nres %d\n", j+1, prm->Nres);
  #endif
  		/*
  		 *  consider residue's connectivity to prev res
  		 */
  		if (NewMol[j])
--- 127,151 ----
  		exit(1);
  	}
  	for (j=0; j<prm->Nres; j++) {
! 		char	sresnum[15], sresnumplus[20];
! 		int	len, j4 = 4 * j;
! 
  #ifdef DBG
  		printf("pdbgen res %d Nres %d\n", j+1, prm->Nres);
  #endif
  		/*
+ 		 *  try to allow for residue number overflow (>9999)
+ 		 *	by appropriating an extra column
+ 		 */
+ 		sprintf(sresnum, "%4d", j+1);
+ 		len = 8 - strlen(sresnum);
+ 		if (len < 0) {
+ 			fprintf(stderr, "too many residues for pdb format\n");
+ 			exit(1);
+ 		}
+ 		sprintf(sresnumplus, "%s%.*s", sresnum, len, "        ");
+ 
+ 		/*
  		 *  consider residue's connectivity to prev res
  		 */
  		if (NewMol[j])
***************
*** 151,158 ****
  			else
  				sprintf(atnam, "%.4s", &AtomNames[k4]);
  			fprintf(file,
! 			    "ATOM %6d %-.4s %-.4s %4d    %8.3f%8.3f%8.3f\n",
! 				k+1, atnam, &ResNames[j4], j+1,
  				ixyz[0], ixyz[1], ixyz[2]);
  			ixyz += 3;
  
--- 164,172 ----
  			else
  				sprintf(atnam, "%.4s", &AtomNames[k4]);
  			fprintf(file,
! 			    "ATOM %6d %-.4s %-.4s  %s%8.3f%8.3f%8.3f\n",
! 				k+1, atnam, &ResNames[j4], 
! 				sresnumplus,
  				ixyz[0], ixyz[1], ixyz[2]);
  			ixyz += 3;
  
----------------------------------------------------------------------