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root/group/trunk/OOPSE/libmdtools/Atom.hpp
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Comparing trunk/OOPSE/libmdtools/Atom.hpp (file contents):
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC vs.
Revision 878 by gezelter, Fri Dec 12 15:42:13 2003 UTC

# Line 212 | Line 212 | class DirectionalAtom : public Atom { (private)
212    void body2Lab( double r[3] );
213  
214  
215 +  // Four functions added for derivatives with respect to Euler Angles:
216 +  // (Needed for minimization routines):
217 +
218 +  void getGrad(double gradient[6] );
219 +  void getEulerAngles( double myEuler[3] );
220 +
221 +  double max(double x, double y);
222 +  double min(double x, double y);
223 +  
224 +
225   private:
226    int dIndex;
227  

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