********> bugfix.47 Author: Bill Ross Date: 20 Aug 1999 Programs: xleap - 'polarization' upgrade version which was released after the Oxford Molecular 5.0 CD was made. Severity: moderate Description: Adding a row to a parm atom table shifts all the fields. Fix: Make the following changes to xaAtomParmTable.c: ----------------------------------------------------------------------------- *** OLD xaAtomParmTable.c --- NEW xaAtomParmTable.c *************** *** 445,454 dPolar = -1.0; else bStringToDouble( col[2], &dPolar ); ! bStringToDouble( col[2], &dEps ); ! bStringToDouble( col[3], &dR ); ! iElement = iElementNumber(col[4]); ! iHybrid = iHybridNumber(col[5]); /* * add or update row --- 445,454 ----- dPolar = -1.0; else bStringToDouble( col[2], &dPolar ); ! bStringToDouble( col[3], &dEps ); ! bStringToDouble( col[4], &dR ); ! iElement = iElementNumber(col[5]); ! iHybrid = iHybridNumber(col[6]); /* * add or update row *************** *** 462,468 MESSAGE(( "Adding atom parameter %s.\n", col[0] )); if ( iRow != iParmSetAddAtom( psParmSet, col[0], dMass, dPolar, dEps, dR, ! iElement, iHybrid, col[6] ) ) DFATAL(( "programming err 2 in zXABPTAcceptRow\n" )); } else { /* --- 462,468 ----- MESSAGE(( "Adding atom parameter %s.\n", col[0] )); if ( iRow != iParmSetAddAtom( psParmSet, col[0], dMass, dPolar, dEps, dR, ! iElement, iHybrid, col[7] ) ) DFATAL(( "programming err 2 in zXABPTAcceptRow\n" )); } else { /* *************** *** 470,476 */ ParmSetUpdateAtom( psParmSet, iRow, col[0], &dMass, &dPolar, &dEps, &dR, ! &iElement, &iHybrid, col[6] ); } END --- 470,476 ----- */ ParmSetUpdateAtom( psParmSet, iRow, col[0], &dMass, &dPolar, &dEps, &dR, ! &iElement, &iHybrid, col[7] ); } END -----------------------------------------------------------------------------