cartesian_minimize.cc File Reference

Atom tree minimization functions. More...

#include <core/optimization/cartesian_minimize.hh>
#include <core/pose/symmetry/util.hh>
#include <core/conformation/symmetry/SymmetryInfo.hh>
#include <core/conformation/symmetry/SymmetricConformation.hh>
#include <core/scoring/symmetry/SymmetricEnergies.hh>
#include <core/optimization/types.hh>
#include <core/optimization/CartesianMultifunc.hh>
#include <core/optimization/NumericalDerivCheckResult.hh>
#include <core/id/AtomID.hh>
#include <core/id/PartialAtomID.hh>
#include <core/pose/Pose.hh>
#include <core/conformation/Conformation.hh>
#include <core/scoring/DerivVectorPair.hh>
#include <core/scoring/EnergyMap.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/EnergyGraph.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/MinimizationGraph.hh>
#include <core/scoring/methods/ContextIndependentOneBodyEnergy.hh>
#include <core/scoring/methods/ContextIndependentTwoBodyEnergy.hh>
#include <core/scoring/methods/ContextIndependentLRTwoBodyEnergy.hh>
#include <core/scoring/LREnergyContainer.hh>
#include <ObjexxFCL/format.hh>
#include <basic/Tracer.hh>
#include <core/optimization/CartesianMinimizerMap.hh>
#include <utility/vector1.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::activate_dof_deriv_terms_for_cart_min (pose::Pose &pose, scoring::ScoreFunction const &scorefxn, CartesianMinimizerMap const &min_map)
	Activate DOF-derivative defining terms for stationary residues if the atoms defining the DOFs these terms depend on are moving. More...
void	core::optimization::cartesian_dfunc (pose::Pose &pose, CartesianMinimizerMap &min_map, scoring::ScoreFunction const &scorefxn, Multivec const &vars, Multivec &dE_dvars)
void	core::optimization::cartesian_collect_atompairE_deriv (pose::Pose &pose, CartesianMinimizerMap &min_map, scoring::ScoreFunction const &scorefxn, Multivec &dE_dvars, core::Real scale)
void	core::optimization::cartesian_collect_torsional_deriv (pose::Pose &pose, CartesianMinimizerMap &min_map, core::scoring::ScoreFunction const &scorefxn, Multivec &dE_dvars, core::Real scale)
void	core::optimization::cart_numerical_derivative_check (CartesianMinimizerMap const &min_map, CartesianMultifunc const &func, Multivec const &start_vars, Multivec const &dE_dvars, NumericalDerivCheckResultOP deriv_check_result, bool const verbose)
void	core::optimization::tors_deriv_to_cartesian (Real dE_dtor, VectorQuad const &coords, VectorQuad &dE_dxs)

Detailed Description

Atom tree minimization functions.

Author

Frank DiMaio

Andrew Leaver-Fay

Frank DiMaio