[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/WATER.cpp

Comparing trunk/OOPSE/libmdtools/WATER.cpp (file contents):
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC vs.
Revision 1113 by tim, Thu Apr 15 16:18:26 2004 UTC

#	Line 660 \| Line 660 \| void WATER::initializeAtoms( int nAtoms, Atom the_at**
660		the_atoms[i]->setIdent( currentAtomType->ident );
661
662		if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma;
663	+
664	+	the_atoms[i]->setHasCharge(currentAtomType->isCharge);
665
666		if( currentAtomType->isDirectional ){
667		currentDirectionalType =
#	Line 692 \| Line 694 \| void WATER::initializeAtoms( int nAtoms, Atom the_at**
694		dAtom->setI( inertialMat );
695
696		entry_plug->n_dipoles++;
695	–	}
696	–	else{
697	–	sprintf( painCave.errMsg,
698	–	"WATER error: Atom \"%s\" is directional, yet no standard"
699	–	" orientation was specifed in the BASS file.\n",
700	–	currentAtomType->name );
701	–	painCave.isFatal = 1;
702	–	simError();
697		}
698		}
699		}

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