cyclic_coordinate_descent.hh File Reference

Compute the angle that minimizes the deviation between a set of atoms. More...

#include <numeric/types.hh>
#include <numeric/xyzVector.hh>
#include <utility/vector1.hh>

Namespaces
	numeric
	Unit headers.

Functions
void	numeric::ccd_angle (utility::vector1< xyzVector< Real > > const &F, utility::vector1< xyzVector< Real > > const &M, xyzVector< Real > const &axis_atom, xyzVector< Real > const &theta_hat, Real &alpha, Real &S)

Detailed Description

Compute the angle that minimizes the deviation between a set of atoms.

Author

Brian D. Weitzner

Labonte JWLab.nosp@m.onte.nosp@m.@jhu..nosp@m.edu

Phil Bradley