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root/group/trunk/OOPSE/libmdtools/Integrator.hpp
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Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 987 by tim, Tue Jan 27 19:15:20 2004 UTC vs.
Revision 1010 by tim, Tue Feb 3 20:43:08 2004 UTC

# Line 479 | Line 479 | class OOPSEMinimizerBase : public RealIntegrator {
479      OOPSEMinimizerBase ( SimInfo *theInfo, ForceFields* the_ff );
480      virtual ~OOPSEMinimizerBase();
481      
482 <    double calcGradient(const vector<double>& x, vector<double>& grad);
482 >    double calcGradient(vector<double>& x, vector<double>& grad);
483      void setOptCoor(vector<double>& x);
484      void getOptCoor(vector<double>& x);
485      void output();

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