MinimizationGraph.hh File Reference

Minimization graph class declaration. More...

#include <core/scoring/MinimizationGraph.fwd.hh>
#include <core/scoring/DerivVectorPair.fwd.hh>
#include <core/scoring/MinimizationData.hh>
#include <core/scoring/EnergyMap.hh>
#include <core/scoring/methods/EnergyMethod.fwd.hh>
#include <core/scoring/methods/OneBodyEnergy.fwd.hh>
#include <core/scoring/methods/TwoBodyEnergy.fwd.hh>
#include <utility/graph/Graph.hh>
#include <core/types.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/id/TorsionID.fwd.hh>
#include <core/id/DOF_ID.fwd.hh>
#include <core/kinematics/MinimizerMapBase.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <basic/datacache/BasicDataCache.fwd.hh>
#include <list>
#include <utility/vector1.hh>

Classes
class	core::scoring::MinimizationNode
class	core::scoring::MinimizationEdge
class	core::scoring::MinimizationGraph
	Class to hold all the minimization-specific data that's required to efficiently evaluate the score function and its derivatives on a structure of fixed sequence and chemical identity. More...

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

Functions
void	core::scoring::eval_atom_derivatives_for_minnode (MinimizationNode const &min_node, conformation::Residue const &rsd, pose::Pose const &pose, EnergyMap const &res_weights, utility::vector1< DerivVectorPair > &atom_derivs)
	Evaluate the derivatives for all atoms on the input residue for the terms that apply to this residue (which are stored on the input minimization node). More...
void	core::scoring::eval_res_onebody_energies_for_minnode (MinimizationNode const &min_node, conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap)
	Deprecated. More...
void	core::scoring::eval_atom_derivatives_for_minedge (MinimizationEdge const &min_edge, conformation::Residue const &res1, conformation::Residue const &res2, ResSingleMinimizationData const &res1_min_data, ResSingleMinimizationData const &res2_min_data, pose::Pose const &pose, EnergyMap const &respair_weights, utility::vector1< DerivVectorPair > &r1atom_derivs, utility::vector1< DerivVectorPair > &r2atom_derivs)
void	core::scoring::eval_weighted_atom_derivatives_for_minedge (MinimizationEdge const &min_edge, conformation::Residue const &res1, conformation::Residue const &res2, ResSingleMinimizationData const &res1_min_data, ResSingleMinimizationData const &res2_min_data, pose::Pose const &pose, EnergyMap const &respair_weights, utility::vector1< DerivVectorPair > &r1atom_derivs, utility::vector1< DerivVectorPair > &r2atom_derivs)
void	core::scoring::eval_res_pair_energy_for_minedge (MinimizationEdge const &min_edge, conformation::Residue const &res1, conformation::Residue const &res2, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap)
	Deprecated. More...
Real	core::scoring::eval_dof_deriv_for_minnode (MinimizationNode const &min_node, conformation::Residue const &rsd, pose::Pose const &pose, id::DOF_ID const &dof_id, id::TorsionID const &torsion_id, ScoreFunction const &sfxn, EnergyMap const &weights)
void	core::scoring::eval_weighted_res_onebody_energies_for_minnode (MinimizationNode const &min_node, conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap, EnergyMap &scratch_emap)
void	core::scoring::eval_weighted_res_pair_energy_for_minedge (MinimizationEdge const &min_edge, conformation::Residue const &res1, conformation::Residue const &res2, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap, EnergyMap &scratch_emap)
Real	core::scoring::eval_weighted_dof_deriv_for_minnode (MinimizationNode const &min_node, conformation::Residue const &rsd, pose::Pose const &pose, id::DOF_ID const &dof_id, id::TorsionID const &torsion_id, ScoreFunction const &sfxn, EnergyMap const &weights)
void	core::scoring::create_and_store_atom_tree_minimization_graph (ScoreFunction const &sfxn, kinematics::MinimizerMapBase const &min_map, pose::Pose &pose)

Detailed Description

Minimization graph class declaration.

Author

Andrew Leaver-Fay (aleav.nosp@m.erfa.nosp@m.y@gma.nosp@m.il.c.nosp@m.om)