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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: assignment.h,v 1.3 2002/02/27 12:20:31 sturm Exp $
// assign charges to a system and honour the clear_charge flag
void assignCharges(System& system);
// assign radii to a system
void assignRadii(System& system);
// normalize names (if desired)
// and create the fragment DB if rquired
void normalizeNames(System& system);
// build bonds (if desired)
// and create the fragment DB if rquired
void buildBonds(System& system);
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