sim/src/structcompare.h


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// Copyright 2005-2006 Nanorex, Inc.  See LICENSE file for details. 
#ifndef STRUCTCOMPARE_H_INCLUDED
#define STRUCTCOMPARE_H_INCLUDED

#define RCSID_STRUCTCOMPARE_H  "$Id$"

extern int doStructureCompare(int numberOfAtoms,
                              struct xyz *basePositions,
                              struct xyz *initialPositions,
                              int iterLimit,
                              double deviationLimit,
                              double maxDeltaLimit,
                              double maxScale);


#endif