--- trunk/OOPSE/libmdtools/Atom.hpp 2003/10/28 16:03:37 829 +++ trunk/OOPSE/libmdtools/Atom.hpp 2003/12/12 15:42:13 878 @@ -212,6 +212,16 @@ class DirectionalAtom : public Atom { (private) void body2Lab( double r[3] ); + // Four functions added for derivatives with respect to Euler Angles: + // (Needed for minimization routines): + + void getGrad(double gradient[6] ); + void getEulerAngles( double myEuler[3] ); + + double max(double x, double y); + double min(double x, double y); + + private: int dIndex;