src/core/scoring/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 <core/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 <utility/pointer/ReferenceCount.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
namespace	core
	A class for defining atom parameters, known as atom_types.
namespace	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).
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.
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_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.
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)

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Detailed Description

Minimization graph class declaration.

Author:

Andrew Leaver-Fay (aleaverfay@gmail.com)