********> bugfix.25 Author: Bill Ross Date: 4/16/98 Programs: xleap Severity: convenience Description: Program exits if 'Add H and build" is used when atom types with unknown hybridization are present (e.g. some monoatomic ions). Workaround: Define the hybridization for all atom types in leaprc using addAtomTypes. Fix: Add the indicated line to model.c: ------------------------------------------------------------------------- *** OLD model.c --- NEW model.c *************** *** 1168,1173 /* Take account the hybridization state */ switch ( iAtomHybridization(aAtom) ) { case HSP3: iNeeded -= 0; break; --- 1168,1178 ----- /* Take account the hybridization state */ switch ( iAtomHybridization(aAtom) ) { + case 0: /* monoatomic ions and ...? */ + VP0(( "(%s: hybridization for type %s unknown)\n", + sContainerName(aAtom), + sAtomType( aAtom ) )); + break; case HSP3: iNeeded -= 0; break; -------------------------------------------------------------------------