Rosetta  2021.16
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MinimizationGraph.cc File Reference

Minimization graph class implementation. More...

#include <core/scoring/MinimizationGraph.hh>
#include <core/scoring/methods/EnergyMethod.hh>
#include <core/scoring/methods/OneBodyEnergy.hh>
#include <core/scoring/methods/TwoBodyEnergy.hh>
#include <core/scoring/methods/ContextDependentLRTwoBodyEnergy.hh>
#include <core/scoring/methods/ContextIndependentLRTwoBodyEnergy.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/EnergyGraph.hh>
#include <core/scoring/LREnergyContainer.hh>
#include <core/scoring/symmetry/SymmetricEnergies.hh>
#include <core/kinematics/MinimizerMapBase.hh>
#include <core/conformation/symmetry/SymmetricConformation.hh>
#include <core/conformation/symmetry/SymmetryInfo.hh>
#include <core/pose/Pose.hh>
#include <core/pose/symmetry/util.hh>
#include <utility/graph/unordered_object_pool.hpp>
#include <iostream>
#include <utility/vector1.hh>
#include <boost/pool/pool.hpp>

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_asym (ScoreFunction const &sfxn, kinematics::MinimizerMapBase const &min_map, pose::Pose &pose)
 
void core::scoring::create_and_store_atom_tree_minimization_graph_symm (ScoreFunction const &sfxn, kinematics::MinimizerMapBase const &min_map, pose::Pose &pose)
 
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 implementation.

Author
Andrew Leaver-Fay (leave.nosp@m.rfa@.nosp@m.email.nosp@m..unc.nosp@m..edu)