********>Bugfix 3:
Author: Tom Cheatham
Date: 3/12/02

Programs: ptraj

Severity: minor

Description: ptraj doesn't read new format LES prmtop files correctly

Fix:  apply the following patch to amber7/src/ptraj/rdparm.c

------------------------------------------------------------------------------

*** rdparm.c    2001/10/02 21:44:46     1.12
--- rdparm.c    2002/03/12 07:28:58     1.13
***************
*** 1647,1654 ****
--- 1647,1656 ----
    } /* END of: if ( parm->IFPERT ) */
  
    if (parm->JPARM == 1) {
+ 
      fprintf(stderr, "Reading in LES information...\n");
  
+     if( newparm ) find_flag( parm->fp, "LES_NTYP" );
      parm->nlestyp = loadAndReturn12I6(parm->fp, 1, "LES, nlestyp");
      loadAndReturn12I6(parm->fp, 0, "");
  
***************
*** 1657,1673 ****
--- 1659,1679 ----
      parm->lescnum = (int *) safe_malloc(sizeof(int) * parm->NTOTAT);
      parm->lessubsp= (int *) safe_malloc(sizeof(int) * parm->NTOTAT);
  
+     if( newparm ) find_flag( parm->fp, "LES_TYPE" );
      for (i=0; i < parm->NTOTAT; i++)
        parm->lestyp[i] = loadAndReturn12I6(parm->fp, 1, "LES, lestyp");
      loadAndReturn12I6(parm->fp, 0, "");
  
+     if( newparm ) find_flag( parm->fp, "LES_FAC" );
      for (i=0; i < parm->nlestyp * parm->nlestyp; i++) 
        parmScanDouble(&parm->lesfac[i],  FALSE, "LES, lesfac");
  
+     if( newparm ) find_flag( parm->fp, "LES_CNUM" );
      for (i=0; i < parm->NTOTAT; i++)
        parm->lescnum[i] = loadAndReturn12I6(parm->fp, 1, "LES, lescnum");
      loadAndReturn12I6(parm->fp, 0, "");
  
+     if( newparm ) find_flag( parm->fp, "LES_ID" );
      for (i=0; i < parm->NTOTAT; i++)
        parm->lessubsp[i] = loadAndReturn12I6(parm->fp, 1, "LES, lessubsp");
      loadAndReturn12I6(parm->fp, 0, "");


------------------------------------------------------------------------------

Temporary workarounds:  none

Files affected:  amber7/src/ptraj/rdparm.c