********> bugfix.15
Author:   Bill Ross
Date:     5/8/95

Programs: tleap, xleap

Severity: serious

Problem:  dihedral terms get confused when using multiple parameter sets
          (e.g. frcmod parameters)

Cause:    improper criteria for terminating a search through the parmsets


Fix:  Make the following changes to these files in leap/src/leap/:
----------------------------------------------------------------------
*** OLD commands.c
--- NEW commands.c
***************
*** 1469,1474
  
  BEGIN
  
      if ( !bCmdGoodArguments( sCmd, iArgCount, aaArgs, "ul s" ) ) {
  	VP0(( "usage:  saveOffParm <object> <filename>\n" ));
  	RETURN(NULL);

--- 1469,1476 -----
  
  BEGIN
  
+     VP0(("saveOffParm: command deactivated\n" ));
+     RETURN(NULL);
      if ( !bCmdGoodArguments( sCmd, iArgCount, aaArgs, "ul s" ) ) {
  	VP0(( "usage:  saveOffParm <object> <filename>\n" ));
  	RETURN(NULL);
----------------------------------------------------------------------
*** OLD parmSet.h
--- NEW parmSet.h
***************
*** 95,100
  #define       PARM_NOT_INDEX          -4
  #define       PARM_FOUND_TERMS        -5
  #define PARM_NOT_FOUND                -6
  
  /*
   *    The following routines are used to create/destroy/describe

--- 95,102 -----
  #define       PARM_NOT_INDEX          -4
  #define       PARM_FOUND_TERMS        -5
  #define PARM_NOT_FOUND                -6
+ #define PARM_FOUND_WILD               -7
+ #define PARM_FOUND_EXACT      -8
  
  /*
   *    The following routines are used to create/destroy/describe
----------------------------------------------------------------------
*** OLD parmSet.c
--- NEW parmSet.c
***************
*** 420,426
   *TODO: with wild cards.
   */
  FUNC
! BOOL	zbParmSetAddToTorsion( tTorsion, iIndex, tpPTorsion, bUseIndex )
  TORSION		tTorsion;
  int		iIndex;
  TORSIONPARMt*	tpPTorsion;

--- 420,426 -----
   *TODO: with wild cards.
   */
  FUNC
! int	zbParmSetAddToTorsion( tTorsion, iIndex, tpPTorsion, bUseIndex )
  TORSION		tTorsion;
  int		iIndex;
  TORSIONPARMt*	tpPTorsion;
***************
*** 449,455
  		tmNew.iIndex = PARM_NOT_FOUND;
  	tmNew.tpTorsion = *tpPTorsion;
  	VarArrayAdd( tTorsion, &tmNew );
! 	RETURN(TRUE);
      }
  
      /*

--- 446,454 -----
  		tmNew.iIndex = PARM_NOT_FOUND;
  	tmNew.tpTorsion = *tpPTorsion;
  	VarArrayAdd( tTorsion, &tmNew );
! 	if ( !strcmp( tmNew.tpTorsion.sType1, WILD_CARD_TYPE ) )
! 		RETURN(PARM_FOUND_WILD);
! 	RETURN(PARM_FOUND_EXACT);
      }
      /*
       *  if the previous torsion is general and this one is
***************
*** 467,473
  		tmNew.iIndex = PARM_NOT_FOUND;
  	tmNew.tpTorsion = *tpPTorsion;
  	VarArrayAdd( tTorsion, &tmNew );
! 	RETURN(TRUE);
      } 
  		/* First check if it is already in the TORSION */
  		/* VARARRAY */

--- 465,471 -----
  		tmNew.iIndex = PARM_NOT_FOUND;
  	tmNew.tpTorsion = *tpPTorsion;
  	VarArrayAdd( tTorsion, &tmNew );
! 	RETURN(PARM_FOUND_EXACT);
      } 
  		/* First check if it is already in the TORSION */
  		/* VARARRAY */
***************
*** 476,482
      		i<iVarArrayElementCount(tTorsion); 
  		i++, tmPCur++ ) {
  	    if ( tmPCur->tpTorsion.iN == tpPTorsion->iN ) {
! 	        bMatch = TRUE;
  		if ( tpPTorsion->iType == PROPER ) {
  
  		    /* If the Proper that we are supposed to be adding is */

--- 474,480 -----
      		i<iVarArrayElementCount(tTorsion); 
  		i++, tmPCur++ ) {
  	    if ( tmPCur->tpTorsion.iN == tpPTorsion->iN ) {
! 
  		if ( tpPTorsion->iType == PROPER ) {
  
  		    /* If the Proper that we are supposed to be adding is */
***************
*** 488,494
  		        else
  			    tmPCur->iIndex = PARM_NOT_FOUND;
  		        tmPCur->tpTorsion = *tpPTorsion;
! 		        bAddedOne = TRUE;
  		    }
  	        } else {
  		    /* If the improper that we are adding is more specific */

--- 486,492 -----
  		        else
  			    tmPCur->iIndex = PARM_NOT_FOUND;
  		        tmPCur->tpTorsion = *tpPTorsion;
! 		        RETURN(PARM_FOUND_EXACT);
  		    }
  	        } else {
  		    /* If the improper that we are adding is more specific */
***************
*** 511,517
  		        else
  			    tmPCur->iIndex = PARM_NOT_FOUND;
  		        tmPCur->tpTorsion = *tpPTorsion;
! 		        bAddedOne = TRUE;
  		    }
  		}
  	    }

--- 509,515 -----
  		        else
  			    tmPCur->iIndex = PARM_NOT_FOUND;
  		        tmPCur->tpTorsion = *tpPTorsion;
! 		        RETURN(PARM_FOUND_EXACT);
  		    }
  		}
  		RETURN(PARM_NOT_FOUND);
***************
*** 514,519
  		        bAddedOne = TRUE;
  		    }
  		}
  	    }
      }
  

--- 512,518 -----
  		        RETURN(PARM_FOUND_EXACT);
  		    }
  		}
+ 		RETURN(PARM_NOT_FOUND);
  	    }
      }
  
***************
*** 519,530
  
  		/* If no match was found then simply add the */
  		/* proper to the end of the TORSION */
!     if ( !bMatch ) {
!         if ( bUseIndex ) 
! 	    	tmNew.iIndex = iIndex;
! 	else
! 		tmNew.iIndex = PARM_NOT_FOUND;
! 	tmNew.tpTorsion = *tpPTorsion;
  
  		/* Find the proper place to put the term */
  

--- 518,528 -----
  
  		/* If no match was found then simply add the */
  		/* proper to the end of the TORSION */
!     if ( bUseIndex ) 
!     	tmNew.iIndex = iIndex;
!     else
! 	tmNew.iIndex = PARM_NOT_FOUND;
!     tmNew.tpTorsion = *tpPTorsion;
  
  		/* Find the proper place to put the term */
  
***************
*** 528,534
  
  		/* Find the proper place to put the term */
  
!     	for ( tmPCur = PVAI(tTorsion, TORSION_MATCHt, 0),i=0; 
      		i<iVarArrayElementCount(tTorsion); 
  		i++, tmPCur++ ) {
  	    if ( tmNew.tpTorsion.iN < tmPCur->tpTorsion.iN ) 

--- 526,532 -----
  
  		/* Find the proper place to put the term */
  
!     for ( tmPCur = PVAI(tTorsion, TORSION_MATCHt, 0),i=0; 
      		i<iVarArrayElementCount(tTorsion); 
  		i++, tmPCur++ ) {
  	    if ( tmNew.tpTorsion.iN < tmPCur->tpTorsion.iN ) 
***************
*** 533,541
  		i++, tmPCur++ ) {
  	    if ( tmNew.tpTorsion.iN < tmPCur->tpTorsion.iN ) 
  		break;
- 	}
- 	VarArrayInsertBefore( tTorsion, i, &tmNew );
- 	bAddedOne = TRUE;
      }
  
      RETURN(bAddedOne);

--- 531,536 -----
  		i++, tmPCur++ ) {
  	    if ( tmNew.tpTorsion.iN < tmPCur->tpTorsion.iN ) 
  		break;
      }
      VarArrayInsertBefore( tTorsion, i, &tmNew );
      if ( !strcmp( tmNew.tpTorsion.sType1, WILD_CARD_TYPE ) )
***************
*** 537,542
  	VarArrayInsertBefore( tTorsion, i, &tmNew );
  	bAddedOne = TRUE;
      }
  
      RETURN(bAddedOne);
  END

--- 532,541 -----
  	    if ( tmNew.tpTorsion.iN < tmPCur->tpTorsion.iN ) 
  		break;
      }
+     VarArrayInsertBefore( tTorsion, i, &tmNew );
+     if ( !strcmp( tmNew.tpTorsion.sType1, WILD_CARD_TYPE ) )
+ 	    RETURN(PARM_FOUND_WILD);
+     RETURN(PARM_FOUND_EXACT);
  
  END
  }
***************
*** 538,544
  	bAddedOne = TRUE;
      }
  
-     RETURN(bAddedOne);
  END
  }
  

--- 537,542 -----
  	    RETURN(PARM_FOUND_WILD);
      RETURN(PARM_FOUND_EXACT);
  
  END
  }
  
***************
*** 557,563
   *
   *	The atom types must be in canonical order.
   *
!  *	Return TRUE if any terms were added.
   */
  FUNC
  BOOL	zbParmSetBuildProperTorsion( psParmSet, s1, s2, s3, s4, 

--- 555,561 -----
   *
   *	The atom types must be in canonical order.
   *
!  *	Return PARM_* status according to terms added.
   */
  FUNC
  int	zbParmSetBuildProperTorsion( psParmSet, s1, s2, s3, s4, 
***************
*** 560,566
   *	Return TRUE if any terms were added.
   */
  FUNC
! BOOL	zbParmSetBuildProperTorsion( psParmSet, s1, s2, s3, s4, 
  					tTorsion, bUseIndex )
  PARMSET	psParmSet;
  char*		s1;

--- 558,564 -----
   *	Return PARM_* status according to terms added.
   */
  FUNC
! int	zbParmSetBuildProperTorsion( psParmSet, s1, s2, s3, s4, 
  					tTorsion, bUseIndex )
  PARMSET	psParmSet;
  char*		s1;
***************
*** 572,578
  {
  int		i;
  TORSIONPARMt*	tpPCur;
- BOOL		bAddedOne;
  int		iMax;
  
  BEGIN

--- 570,575 -----
  {
  int		i;
  TORSIONPARMt*	tpPCur;
  int		iMax;
  int		iRet = PARM_NOT_FOUND;
  
***************
*** 574,579
  TORSIONPARMt*	tpPCur;
  BOOL		bAddedOne;
  int		iMax;
  
  BEGIN
  

--- 571,577 -----
  int		i;
  TORSIONPARMt*	tpPCur;
  int		iMax;
+ int		iRet = PARM_NOT_FOUND;
  
  BEGIN
  
***************
*** 577,583
  
  BEGIN
  
!     bAddedOne = FALSE;
      if ( iMax = iVarArrayElementCount( psParmSet->vaTorsions ) ) {
      	tpPCur = PVAI( psParmSet->vaTorsions, TORSIONPARMt, 0 );
      	for ( i=0; i<iMax; i++, tpPCur++ ) {

--- 575,581 -----
  
  BEGIN
  
!     
      if ( iMax = iVarArrayElementCount( psParmSet->vaTorsions ) ) {
      	tpPCur = PVAI( psParmSet->vaTorsions, TORSIONPARMt, 0 );
      	for ( i=0; i<iMax; i++, tpPCur++ ) {
***************
*** 584,590
  		if ( tpPCur->iType != PROPER ) 
  			continue;
  		if ( zbParmSetMatchProper( tpPCur, s1, s2, s3, s4 ) ) {
!     			bAddedOne |= 
  	    		    zbParmSetAddToTorsion( tTorsion, i, tpPCur, 
  						bUseIndex );
  		}

--- 582,588 -----
  		if ( tpPCur->iType != PROPER ) 
  			continue;
  		if ( zbParmSetMatchProper( tpPCur, s1, s2, s3, s4 ) ) {
! 			int kk = 
  	    		    zbParmSetAddToTorsion( tTorsion, i, tpPCur, 
  						bUseIndex );
  			if ( iRet == PARM_NOT_FOUND  ||
***************
*** 587,592
      			bAddedOne |= 
  	    		    zbParmSetAddToTorsion( tTorsion, i, tpPCur, 
  						bUseIndex );
  		}
  	}
      } 

--- 585,594 -----
  			int kk = 
  	    		    zbParmSetAddToTorsion( tTorsion, i, tpPCur, 
  						bUseIndex );
+ 			if ( iRet == PARM_NOT_FOUND  ||
+ 			     ( iRet == PARM_FOUND_WILD && 
+ 				  kk ==  PARM_FOUND_EXACT ) )
+ 				iRet = kk;
  		}
  	}
      } 
***************
*** 591,597
  	}
      } 
  
!     RETURN(bAddedOne);
  END
  }
  

--- 593,599 -----
  	}
      } 
  
!     RETURN(iRet);
  END
  }
  
***************
*** 719,727
  	    if ( tpPCur->iType != IMPROPER ) 
  		continue;
  	    if ( zbParmSetMatchImproper( tpPCur, s1, s2, s3, s4 ) ) {
! 	        bAddedOne |= 
! 	    	    zbParmSetAddToTorsion( tTorsion, i, tpPCur,
! 							bUseIndex );
  	    }
  	}
      }

--- 721,730 -----
  	    if ( tpPCur->iType != IMPROPER ) 
  		continue;
  	    if ( zbParmSetMatchImproper( tpPCur, s1, s2, s3, s4 ) ) {
! 	        if ( zbParmSetAddToTorsion( tTorsion, i, tpPCur,
! 							bUseIndex )
! 			!= PARM_NOT_FOUND )
! 		    bAddedOne = TRUE;
  	    }
  	}
      }
***************
*** 1309,1315
  			PVAI(psLib->vaTorsions,TORSIONPARMt,0)->sOrder,
  			iVarArrayElementSize(psLib->vaTorsions) );
  	} else {
- VP0((" parmsetload: setting all orders to 0123\n"));
  	    for ( i=0; i<iVarArrayElementCount(psLib->vaTorsions); i++ ) {
  		strcpy( PVAI(psLib->vaTorsions,TORSIONPARMt,i)->sOrder,"0123");
  	    }

--- 1312,1317 -----
  			PVAI(psLib->vaTorsions,TORSIONPARMt,0)->sOrder,
  			iVarArrayElementSize(psLib->vaTorsions) );
  	} else {
  	    for ( i=0; i<iVarArrayElementCount(psLib->vaTorsions); i++ ) {
  		strcpy( PVAI(psLib->vaTorsions,TORSIONPARMt,i)->sOrder,"0123");
  	    }
***************
*** 1968,1974
  
      zParmSetOrderProper( s1, s2, s3, s4 );
  
!     if ( zbParmSetBuildProperTorsion( psLib, 
      				s1, s2, s3, s4, 
      				tTorsion, bUseIndex ) )
          RETURN(PARM_FOUND_TERMS);

--- 1970,1976 -----
  
      zParmSetOrderProper( s1, s2, s3, s4 );
  
!     RETURN( zbParmSetBuildProperTorsion( psLib, 
      				s1, s2, s3, s4, 
      				tTorsion, bUseIndex ) );
   
***************
*** 1970,1978
  
      if ( zbParmSetBuildProperTorsion( psLib, 
      				s1, s2, s3, s4, 
!     				tTorsion, bUseIndex ) )
!         RETURN(PARM_FOUND_TERMS);
!     RETURN(PARM_NOT_FOUND);
   
  END
  }

--- 1972,1978 -----
  
      RETURN( zbParmSetBuildProperTorsion( psLib, 
      				s1, s2, s3, s4, 
!     				tTorsion, bUseIndex ) );
   
  END
  }
***************
*** 2179,2185
  double		dP0;
  char*		sDesc;
  {
- BOOL		bAddedIt;
  TORSIONPARMt	tpTorsion;
  
  BEGIN

--- 2179,2184 -----
  double		dP0;
  char*		sDesc;
  {
  TORSIONPARMt	tpTorsion;
  
  BEGIN
***************
*** 2200,2208
      strcpy(tpTorsion.sDesc, sDesc);
      strcpy( tpTorsion.sOrder, "0123" );
      
!     bAddedIt = 
!         zbParmSetAddToTorsion( tTorsion, 0, &tpTorsion, FALSE );
!     RETURN(bAddedIt);
  END
  }
  

--- 2199,2208 -----
      strcpy(tpTorsion.sDesc, sDesc);
      strcpy( tpTorsion.sOrder, "0123" );
      
!     if (zbParmSetAddToTorsion( tTorsion, 0, &tpTorsion, FALSE )
! 		!= PARM_NOT_FOUND )
!         RETURN(TRUE);
!     RETURN(FALSE);
  END
  }
  
***************
*** 2229,2235
  double		dP0;
  char*		sDesc;
  {
- BOOL		bAddedIt;
  TORSIONPARMt	tpTorsion;
  orderStr	sOrder;
  

--- 2229,2234 -----
  double		dP0;
  char*		sDesc;
  {
  TORSIONPARMt	tpTorsion;
  orderStr	sOrder;
  
***************
*** 2251,2259
      strcpy(tpTorsion.sDesc, sDesc);
      strcpy( tpTorsion.sOrder, sOrder );
      
!     bAddedIt = 
!         zbParmSetAddToTorsion( tTorsion, 0, &tpTorsion, FALSE );
!     RETURN(bAddedIt);
  END
  }
  

--- 2250,2259 -----
      strcpy(tpTorsion.sDesc, sDesc);
      strcpy( tpTorsion.sOrder, sOrder );
      
!     if (zbParmSetAddToTorsion( tTorsion, 0, &tpTorsion, FALSE )
! 		!= PARM_NOT_FOUND )
!         RETURN(TRUE);
!     RETURN(FALSE);
  END
  }
  
----------------------------------------------------------------------
*** OLD unitio.c
--- NEW unitio.c
***************
*** 643,652
  	}
      }
  
!     
!                 /* Don't even bother loading the parameters or */
!                 /* the angles/torsions,  LEaP never needs to use */
!                 /* them */
  
  
  		/* Load the parameters if they exist */

--- 643,652 -----
  	}
      }
  
!     /* 
!      *  DELETED: uUnit->psParameters = psParmSetLoad( db ); 
!      *  since saved params confuse the issue of precedence.
!      */
  
      bGotOne = TRUE;
  
***************
*** 648,657
                  /* the angles/torsions,  LEaP never needs to use */
                  /* them */
  
- 
- 		/* Load the parameters if they exist */
-     uUnit->psParameters = psParmSetLoad( db );
- 
      bGotOne = TRUE;
  
  DONE:

--- 648,653 -----
       *  since saved params confuse the issue of precedence.
       */
  
      bGotOne = TRUE;
  
  DONE:
***************
*** 1025,1035
                  0, NULL, NULL, 0 );
      }
  
!                 /* Try to save the parameters, if there are some then */
!                 /* save the bond, angle and torsion tables */
! 
!     if ( uUnit->psParameters != NULL ) 
! 	ParmSetSave( uUnit->psParameters, db );
      
                  /* Save the bond information */
  

--- 1021,1031 -----
                  0, NULL, NULL, 0 );
      }
  
!     /*
!      *  DELETED: if ( uUnit->psParameters != NULL )
!      *               ParmSetSave( uUnit->psParameters, db );
!      *  since saving these confuses the precedence of params
!      */
      
                  /* Save the bond information */
  
***************
*** 1765,1771
  BOOL		bCalc14, bCalcPert14;
  STRING		s1, s2, s3, s4, sDesc;
  BOOL		bFailedGeneratingParameters;
! int		iTParm, iTN;
  double		dTK, dTP;
  STRING		sT1, sT2, sT3, sT4, sTemp;
  int		iaIndexes[4];

--- 1761,1767 -----
  BOOL		bCalc14, bCalcPert14;
  STRING		s1, s2, s3, s4, sDesc;
  BOOL		bFailedGeneratingParameters;
! int		iTParm, iTN, iTmp, iTNPert = 0;
  double		dTK, dTP;
  STRING		sT1, sT2, sT3, sT4, sTemp;
  int		iaIndexes[4];
***************
*** 1889,1895
  						sAtom1, sAtom2,
  						sAtom3, sAtom4 );
  	}
! 	if ( iTN == PARM_FOUND_TERMS ) {
  	    MESSAGE(( "Found existing %s terms in UNIT PARMSET.\n",
  		( bProper ? "PROPER" : "IMPROPER" ) ));
  	}

--- 1886,1892 -----
  						sAtom1, sAtom2,
  						sAtom3, sAtom4 );
  	}
! 	if ( iTN != PARM_NOT_FOUND ) {
  	    MESSAGE(( "Found existing %s terms in UNIT PARMSET.\n",
  		( bProper ? "PROPER" : "IMPROPER" ) ));
  	}
***************
*** 1896,1902
  	if ( bPerturbTorsion ) {
  	    tPertTorsion = tParmSetTORSIONCreate();
  	    if ( bProper ) {
! 	    	iTN = iParmSetFindProperTerms( uUnit->psParameters,
  	    					tPertTorsion, TRUE,
  						sPert1, sPert2,
  						sPert3, sPert4 );

--- 1893,1899 -----
  	if ( bPerturbTorsion ) {
  	    tPertTorsion = tParmSetTORSIONCreate();
  	    if ( bProper ) {
! 	    	iTNPert = iParmSetFindProperTerms( uUnit->psParameters,
  	    					tPertTorsion, TRUE,
  						sPert1, sPert2,
  						sPert3, sPert4 );
***************
*** 1901,1907
  						sPert1, sPert2,
  						sPert3, sPert4 );
  	    } else {
! 	    	iTN = iParmSetFindImproperTerms( uUnit->psParameters,
  	    					tPertTorsion, TRUE,
  						sPert1, sPert2,
  						sPert3, sPert4 );

--- 1898,1904 -----
  						sPert1, sPert2,
  						sPert3, sPert4 );
  	    } else {
! 	    	iTNPert = iParmSetFindImproperTerms( uUnit->psParameters,
  	    					tPertTorsion, TRUE,
  						sPert1, sPert2,
  						sPert3, sPert4 );
***************
*** 1906,1912
  						sPert1, sPert2,
  						sPert3, sPert4 );
  	    }
! 	    if ( iTN == PARM_FOUND_TERMS ) {
  	        MESSAGE(( "Found existing %s terms in UNIT PARMSET.\n",
  			 ( bProper ? "PROPER" : "IMPROPER" ) ));
  	    }

--- 1903,1909 -----
  						sPert1, sPert2,
  						sPert3, sPert4 );
  	    }
! 	    if ( iTNPert != PARM_NOT_FOUND ) {
  	        MESSAGE(( "Found existing %s terms in UNIT PARMSET.\n",
  			 ( bProper ? "PROPER" : "IMPROPER" ) ));
  	    }
***************
*** 1912,1921
  	    }
  	}
  
! 		/* Now search through the PARMLIB for all other */
! 		/* torsion terms that might not already be in */
! 		/* the UNITs PARMSET */
! 		/* Merge them into tTorsion */
  			
  	PARMLIB_LOOP_ALL( plLib, psTemp ) {
  	    if ( bProper ) {

--- 1909,1920 -----
  	    }
  	}
  
! 	if ( iTN != PARM_FOUND_EXACT  ||
! 			(bPerturbTorsion && iTNPert != PARM_FOUND_EXACT ) ) {
! 		/* search through the PARMLIBs */
! 		/* put 1st torsion into tTorsion since
! 		   hopefully we're searching back from most
! 		   recent parm loaded */
  			
  	    PARMLIB_LOOP_ALL( plLib, psTemp ) {
  		if ( iTN != PARM_FOUND_EXACT ) {
***************
*** 1917,1925
  		/* the UNITs PARMSET */
  		/* Merge them into tTorsion */
  			
! 	PARMLIB_LOOP_ALL( plLib, psTemp ) {
! 	    if ( bProper ) {
! 	        iParmSetFindProperTerms( psTemp,
  					tTorsion, FALSE,
  					sAtom1, sAtom2,
  					sAtom3, sAtom4 );

--- 1916,1925 -----
  		   hopefully we're searching back from most
  		   recent parm loaded */
  			
! 	    PARMLIB_LOOP_ALL( plLib, psTemp ) {
! 		if ( iTN != PARM_FOUND_EXACT ) {
! 	            if ( bProper ) {
! 	                iTN = iParmSetFindProperTerms( psTemp,
  					tTorsion, FALSE,
  					sAtom1, sAtom2,
  					sAtom3, sAtom4 );
***************
*** 1923,1930
  					tTorsion, FALSE,
  					sAtom1, sAtom2,
  					sAtom3, sAtom4 );
! 	    } else {
! 	        iParmSetFindImproperTerms( psTemp,
  					tTorsion, FALSE,
  					sAtom1, sAtom2,
  					sAtom3, sAtom4 );

--- 1923,1930 -----
  					tTorsion, FALSE,
  					sAtom1, sAtom2,
  					sAtom3, sAtom4 );
! 	            } else {
! 	                iTN = iParmSetFindImproperTerms( psTemp,
  					tTorsion, FALSE,
  					sAtom1, sAtom2,
  					sAtom3, sAtom4 );
***************
*** 1928,1937
  					tTorsion, FALSE,
  					sAtom1, sAtom2,
  					sAtom3, sAtom4 );
! 	    }
! 	    if ( bPerturbTorsion ) {
! 	        if ( bProper ) {
! 		    iParmSetFindProperTerms( psTemp,
  					    tPertTorsion, FALSE,
  					    sPert1, sPert2,
  					    sPert3, sPert4 );

--- 1928,1938 -----
  					tTorsion, FALSE,
  					sAtom1, sAtom2,
  					sAtom3, sAtom4 );
! 		    }
! 	        } 
! 	        if ( bPerturbTorsion  &&  iTNPert != PARM_FOUND_EXACT ) {
! 	                if ( bProper ) {
! 		            iTNPert = iParmSetFindProperTerms( psTemp,
  					    tPertTorsion, FALSE,
  					    sPert1, sPert2,
  					    sPert3, sPert4 );
***************
*** 1935,1942
  					    tPertTorsion, FALSE,
  					    sPert1, sPert2,
  					    sPert3, sPert4 );
! 		} else {
! 		    iParmSetFindImproperTerms( psTemp,
  					    tPertTorsion, FALSE,
  					    sPert1, sPert2,
  					    sPert3, sPert4 );

--- 1936,1943 -----
  					    tPertTorsion, FALSE,
  					    sPert1, sPert2,
  					    sPert3, sPert4 );
! 		        } else {
! 		            iTNPert = iParmSetFindImproperTerms( psTemp,
  					    tPertTorsion, FALSE,
  					    sPert1, sPert2,
  					    sPert3, sPert4 );
***************
*** 1940,1945
  					    tPertTorsion, FALSE,
  					    sPert1, sPert2,
  					    sPert3, sPert4 );
  		}
  	    }
  	}

--- 1941,1954 -----
  					    tPertTorsion, FALSE,
  					    sPert1, sPert2,
  					    sPert3, sPert4 );
+ 		        }
+ 	        }
+ 		if ( iTN == PARM_FOUND_EXACT ) {
+ 			if (bPerturbTorsion) {
+ 				if ( iTNPert == PARM_FOUND_EXACT )
+ 					break;
+ 			} else
+ 				break;
  		}
  	    }
  	}
***************
*** 1943,1949
  		}
  	    }
  	}
- 
  #ifdef	DEBUG
  	MESSAGE(( "%s %s-%s-%s-%s found %d terms\n", 
  			( bProper ? "PROPER" : "IMPROPER" ),

--- 1952,1957 -----
  		}
  	    }
  	}
  #ifdef	DEBUG
  	MESSAGE(( "%s %s-%s-%s-%s found %d terms\n", 
  			( bProper ? "PROPER" : "IMPROPER" ),
***************
*** 1953,1959
  	    ParmSetTORSIONTerm( tTorsion, i,
  				&iTParm,
  				sT1, sT2, sT3, sT4,
! 				&iTN, &dTK, &dTP, sTemp );
  	    MESSAGE(( "Term %3d  %d %s-%s-%s-%s  %d  %lf  %lf\n",
  			i, iTParm, sT1, sT2, sT3, sT4, iTN, dTK, dTP ));
  	}

--- 1961,1967 -----
  	    ParmSetTORSIONTerm( tTorsion, i,
  				&iTParm,
  				sT1, sT2, sT3, sT4,
! 				&iTmp, &dTK, &dTP, sTemp );
  	    MESSAGE(( "Term %3d  %d %s-%s-%s-%s  %d  %lf  %lf\n",
  			i, iTParm, sT1, sT2, sT3, sT4, iTmp, dTK, dTP ));
  	}
***************
*** 1955,1961
  				sT1, sT2, sT3, sT4,
  				&iTN, &dTK, &dTP, sTemp );
  	    MESSAGE(( "Term %3d  %d %s-%s-%s-%s  %d  %lf  %lf\n",
! 			i, iTParm, sT1, sT2, sT3, sT4, iTN, dTK, dTP ));
  	}
  	if ( bPerturbTorsion ) {
  	    MESSAGE(( "Pert%s %s-%s-%s-%s found %d terms\n",

--- 1963,1969 -----
  				sT1, sT2, sT3, sT4,
  				&iTmp, &dTK, &dTP, sTemp );
  	    MESSAGE(( "Term %3d  %d %s-%s-%s-%s  %d  %lf  %lf\n",
! 			i, iTParm, sT1, sT2, sT3, sT4, iTmp, dTK, dTP ));
  	}
  	if ( bPerturbTorsion ) {
  	    MESSAGE(( "Pert%s %s-%s-%s-%s found %d terms\n",
***************
*** 1966,1972
  		ParmSetTORSIONTerm( tPertTorsion, i,
  				    &iTParm,
  				    sT1, sT2, sT3, sT4,
! 				    &iTN, &dTK, &dTP, sTemp );
  		MESSAGE(( "Term %3d  %d %s-%s-%s-%s  %d  %lf  %lf\n",
  			    i, iTParm, sT1, sT2, sT3, sT4, iTN, dTK, dTP ));
  	    }

--- 1974,1980 -----
  		ParmSetTORSIONTerm( tPertTorsion, i,
  				    &iTParm,
  				    sT1, sT2, sT3, sT4,
! 				    &iTmp, &dTK, &dTP, sTemp );
  		MESSAGE(( "Term %3d  %d %s-%s-%s-%s  %d  %lf  %lf\n",
  			    i, iTParm, sT1, sT2, sT3, sT4, iTmp, dTK, dTP ));
  	    }
***************
*** 1968,1974
  				    sT1, sT2, sT3, sT4,
  				    &iTN, &dTK, &dTP, sTemp );
  		MESSAGE(( "Term %3d  %d %s-%s-%s-%s  %d  %lf  %lf\n",
! 			    i, iTParm, sT1, sT2, sT3, sT4, iTN, dTK, dTP ));
  	    }
  	}
  #endif

--- 1976,1982 -----
  				    sT1, sT2, sT3, sT4,
  				    &iTmp, &dTK, &dTP, sTemp );
  		MESSAGE(( "Term %3d  %d %s-%s-%s-%s  %d  %lf  %lf\n",
! 			    i, iTParm, sT1, sT2, sT3, sT4, iTmp, dTK, dTP ));
  	    }
  	}
  #endif
----------------------------------------------------------------------

Temporary workarounds: 

Routines affected: