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Rosetta
2020.50
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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...
#include <MinimizationGraph.hh>
Public Types | |
typedef utility::graph::Graph | parent |
typedef std::list < EnergyMethodCOP > | Energies |
typedef Energies::const_iterator | EnergiesIterator |
Public Member Functions | |
~MinimizationGraph () override | |
MinimizationGraph (Size num_nodes) | |
MinimizationGraph () | |
MinimizationGraph (MinimizationGraph const &src) | |
MinimizationGraph & | operator= (MinimizationGraph const &rhs) |
assignment operator – performs a deep copy More... | |
MinimizationNode const * | get_minimization_node (Size index) const |
MinimizationNode * | get_minimization_node (Size index) |
MinimizationEdge * | find_minimization_edge (Size n1, Size n2) |
MinimizationEdge const * | find_minimization_edge (Size n1, Size n2) const |
void | delete_edge (utility::graph::Edge *edge) override |
void | add_whole_pose_context_enmeth (EnergyMethodCOP enmeth, core::pose::Pose const &pose) |
EnergiesIterator | whole_pose_context_enmeths_begin () const |
EnergiesIterator | whole_pose_context_enmeths_end () const |
void | set_fixed_energies (EnergyMap const &) |
EnergyMap const & | fixed_energies () const |
Public Attributes | |
__pad0__:EnergyMethodCOP EnergyMethodCOP | |
Protected Member Functions | |
Size | count_static_memory () const override |
Size | count_dynamic_memory () const override |
utility::graph::Node * | create_new_node (Size index) override |
Factory method for node creation. More... | |
utility::graph::Edge * | create_new_edge (Size index1, Size index2) override |
Factory method for edge creation. More... | |
utility::graph::Edge * | create_new_edge (utility::graph::Edge const *example_edge) override |
Factory copy-constructor method for edge creation. More... | |
Private Attributes | |
Energies | whole_pose_context_enmeths_ |
EnergyMap | fixed_energies_ |
boost::unordered_object_pool < MinimizationEdge > * | minimization_edge_pool_ |
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.
typedef std::list< EnergyMethodCOP > core::scoring::MinimizationGraph::Energies |
typedef Energies::const_iterator core::scoring::MinimizationGraph::EnergiesIterator |
typedef utility::graph::Graph core::scoring::MinimizationGraph::parent |
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override |
References minimization_edge_pool_.
core::scoring::MinimizationGraph::MinimizationGraph | ( | Size | num_nodes | ) |
This does not call the base class parent( Size ) constructor since that produces calls to the polymorphic function create_new_node() and polymorphism does not work during constructor intialization.
core::scoring::MinimizationGraph::MinimizationGraph | ( | ) |
Referenced by count_static_memory().
core::scoring::MinimizationGraph::MinimizationGraph | ( | MinimizationGraph const & | src | ) |
Notice that this does not call the parent( src ) copy constructor. This is because the copy constructor relies on polymorphic functions which are unavailable during the Graph constructor. Instead, this function waits until parent construction is complete, and relies on the assigmnent operator.
void core::scoring::MinimizationGraph::add_whole_pose_context_enmeth | ( | EnergyMethodCOP | enmeth, |
core::pose::Pose const & | pose | ||
) |
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overrideprotected |
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overrideprotected |
References MinimizationGraph().
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overrideprotected |
Factory method for edge creation.
References minimization_edge_pool_.
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overrideprotected |
Factory copy-constructor method for edge creation.
References minimization_edge_pool_.
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overrideprotected |
Factory method for node creation.
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override |
References minimization_edge_pool_.
MinimizationEdge * core::scoring::MinimizationGraph::find_minimization_edge | ( | Size | n1, |
Size | n2 | ||
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MinimizationEdge const * core::scoring::MinimizationGraph::find_minimization_edge | ( | Size | n1, |
Size | n2 | ||
) | const |
EnergyMap const & core::scoring::MinimizationGraph::fixed_energies | ( | ) | const |
References fixed_energies_.
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inline |
Referenced by add_whole_pose_context_enmeth(), core::pack::compare_mingraph_and_energy_graph(), protocols::ligand_docking::ga_ligand_dock::GridScorer::derivatives(), core::pack::scmin::SCMinMultifunc::dfunc(), core::pack::scmin::CartSCMinMultifunc::dfunc(), protocols::ligand_docking::ga_ligand_dock::GridScorer::dof_derivative(), core::pack::scmin::SCMinMultifunc::operator()(), core::pack::scmin::CartSCMinMultifunc::operator()(), and core::pack::reinitialize_mingraph_neighborhood_for_residue().
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inline |
MinimizationGraph & core::scoring::MinimizationGraph::operator= | ( | MinimizationGraph const & | rhs | ) |
assignment operator – performs a deep copy
void core::scoring::MinimizationGraph::set_fixed_energies | ( | EnergyMap const & | vals | ) |
References fixed_energies_.
MinimizationGraph::EnergiesIterator core::scoring::MinimizationGraph::whole_pose_context_enmeths_begin | ( | ) | const |
References whole_pose_context_enmeths_.
MinimizationGraph::EnergiesIterator core::scoring::MinimizationGraph::whole_pose_context_enmeths_end | ( | ) | const |
References whole_pose_context_enmeths_.
core::scoring::MinimizationGraph::__pad0__ |
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private |
Referenced by fixed_energies(), and set_fixed_energies().
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private |
Referenced by create_new_edge(), delete_edge(), and ~MinimizationGraph().
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private |