atom_tree_minimize.cc File Reference

Atom tree minimization functions. More...

#include <core/optimization/atom_tree_minimize.hh>
#include <core/optimization/types.hh>
#include <core/optimization/Multifunc.hh>
#include <core/optimization/NumericalDerivCheckResult.hh>
#include <core/optimization/MinimizerMap.hh>
#include <core/kinematics/AtomTree.hh>
#include <core/kinematics/tree/Atom.hh>
#include <core/pose/Pose.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/MinimizationGraph.hh>
#include <basic/Tracer.hh>
#include <utility/vector1.hh>
#include <numeric/constants.hh>
#include <ObjexxFCL/format.hh>
#include <core/optimization/DOF_Node.hh>

Namespaces
	core
	A class for reading in the atom type properties.
	core::optimization

Functions
static basic::Tracer	core::optimization::TR ("core.optimization")
void	core::optimization::atom_tree_dfunc (pose::Pose &pose, MinimizerMap &min_map, scoring::ScoreFunction const &scorefxn, Multivec const &vars, Multivec &dE_dvars)
Real	core::optimization::torsional_derivative_from_cartesian_derivatives (kinematics::tree::Atom const &atom, optimization::DOF_Node const &dof_node, Real dof_deriv, Real torsion_scale_factor)
void	core::optimization::atom_tree_get_atompairE_deriv (pose::Pose &pose, MinimizerMap &min_map, scoring::ScoreFunction const &scorefxn)
SimpleDerivCheckResult	core::optimization::simple_numeric_deriv_check (Multifunc const &func, Multivec const &start_vars, Multivec const &dE_dvars, bool send_to_stdout, bool verbose, Size nsteps=5, Real const increment=0.0005)
	Numeric deriv check for Multifuncs other than the AtomTreeMultifunc. More...
void	core::optimization::numerical_derivative_check (MinimizerMap const &min_map, Multifunc const &func, Multivec const &start_vars, Multivec const &dE_dvars, NumericalDerivCheckResultOP deriv_check_result, bool const verbose)

Detailed Description

Atom tree minimization functions.

Author

Phil Bradley