Rosetta 3.4
Public Types | Public Member Functions | Public Attributes | Protected Member Functions
core::scoring::MinimizationEdge Class Reference

#include <MinimizationGraph.hh>

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List of all members.

Public Types

typedef graph::Edge parent
typedef utility::vector1
< TwoBodyEnergyCOP
TwoBodyEnergies
typedef
TwoBodyEnergies::const_iterator 
TwoBodyEnergiesIterator
typedef conformation::Residue Residue
typedef pose::Pose Pose

Public Member Functions

 MinimizationEdge (MinimizationGraph *owner, Size n1, Size n2)
 Minimization edge ctor.
 MinimizationEdge (MinimizationGraph *owner, MinimizationEdge const &example_edge)
virtual ~MinimizationEdge ()
 virtual dstor; The MinimizationEdge must free the array pool element it holds before it disappears.
virtual void copy_from (parent const *source)
 Copy the data held on the example edge, source. The source edge must be castable to class MinimizationEdge.
ResPairMinimizationData const & res_pair_min_data () const
ResPairMinimizationDatares_pair_min_data ()
virtual Size count_static_memory () const
 virtual call to determine the static size of an Edge object dynamic memory use is counted through the recursive count_dynamic_memory() calling path
virtual Size count_dynamic_memory () const
 virtual call to determine the amount of dynamic memory allocated by an edge; this function must recurse to the parent class to determine how much memory the parent class is responsible for. Do not account for the size of the ArrayPool array here; instead, that is accounted for in the MinimizationGraph::count_dynamic_memory method.
bool add_twobody_enmeth (TwoBodyEnergyCOP enmeth, Residue const &rsd1, Residue const &rsd2, Pose const &pose, bool residues_mwrt_eachother)
 Include a particular energy method as part of this edge. It may not show up in the active energy methods should this energy method not define an energy for the residues.
bool any_active_enmeths () const
 It may be possible to determine that an edge does not need to belong to the minimization graph if there are no active two-body energy methods; this is a convenience function that answers quickly if active_2benmths_.begin() == active_2benmeths_.end().
void setup_for_minimizing (Residue const &rsd1, Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &sfxn, kinematics::MinimizerMapBase const &min_map)
void setup_for_scoring (Residue const &rsd1, Residue const &rsd2, Pose const &pose, ScoreFunction const &sfxn)
 Initialize the active energy methods for score function evaluation.
void setup_for_derivatives (Residue const &rsd1, Residue const &rsd2, Pose const &pose, ScoreFunction const &sfxn)
 Initialize the active energy methods for derivative evaluation.
void reinitialize_active_energy_methods (Residue const &rsd1, Residue const &rsd2, Pose const &pose, bool res_moving_wrt_eachother)
 Setup the active and inactive energy methods.
TwoBodyEnergiesIterator active_2benmeths_begin () const
TwoBodyEnergiesIterator active_2benmeths_end () const
TwoBodyEnergiesIterator active_2benmeths_std_begin () const
TwoBodyEnergiesIterator active_2benmeths_std_end () const
TwoBodyEnergiesIterator active_2benmeths_ext_begin () const
TwoBodyEnergiesIterator active_2benmeths_ext_end () const
TwoBodyEnergiesIterator sfs_req_2benmeths_begin () const
TwoBodyEnergiesIterator sfs_req_2benmeths_end () const
TwoBodyEnergiesIterator sfd_req_2benmeths_begin () const
TwoBodyEnergiesIterator sfd_req_2benmeths_end () const
Real weight () const
 The minimization graph will allow the storage of edge weights, should that prove useful for any application (e.g. symmetric minimization)
void weight (Real setting)
 Set the weight for an edge.

Public Attributes

 __pad0__:TwoBodyEnergyCOP TwoBodyEnergyCOP

Protected Member Functions

MinimizationGraph const * get_minimization_owner () const
 Downcasts.
MinimizationGraphget_minimization_owner ()
MinimizationNodeget_minimization_node (Size index)
MinimizationNode const * get_minimization_node (Size index) const

Detailed Description

Class MinimizationEdge holds ResPairMinimizationData for a certain pair of interacting residues; this data might be a neighborlist for this residue pair, for example. The data held in this edge will be used in both scoring the residue-pair energies and evaluating atom derivatives during minimization.


Member Typedef Documentation

typedef TwoBodyEnergies::const_iterator core::scoring::MinimizationEdge::TwoBodyEnergiesIterator

Constructor & Destructor Documentation

core::scoring::MinimizationEdge::MinimizationEdge ( MinimizationGraph owner,
Size  n1,
Size  n2 
)

Minimization edge ctor.

Referenced by count_static_memory().

core::scoring::MinimizationEdge::MinimizationEdge ( MinimizationGraph owner,
MinimizationEdge const &  example_edge 
)

References copy_from().

core::scoring::MinimizationEdge::~MinimizationEdge ( ) [virtual]

virtual dstor; The MinimizationEdge must free the array pool element it holds before it disappears.


Member Function Documentation

MinimizationEdge::TwoBodyEnergiesIterator core::scoring::MinimizationEdge::active_2benmeths_begin ( ) const
MinimizationEdge::TwoBodyEnergiesIterator core::scoring::MinimizationEdge::active_2benmeths_end ( ) const
MinimizationEdge::TwoBodyEnergiesIterator core::scoring::MinimizationEdge::active_2benmeths_ext_begin ( ) const
MinimizationEdge::TwoBodyEnergiesIterator core::scoring::MinimizationEdge::active_2benmeths_ext_end ( ) const
MinimizationEdge::TwoBodyEnergiesIterator core::scoring::MinimizationEdge::active_2benmeths_std_begin ( ) const
MinimizationEdge::TwoBodyEnergiesIterator core::scoring::MinimizationEdge::active_2benmeths_std_end ( ) const
bool core::scoring::MinimizationEdge::add_twobody_enmeth ( TwoBodyEnergyCOP  enmeth,
Residue const &  rsd1,
Residue const &  rsd2,
pose::Pose const &  pose,
bool  residues_mwrt_eachother 
)

Include a particular energy method as part of this edge. It may not show up in the active energy methods should this energy method not define an energy for the residues.

Referenced by core::scoring::ScoreFunction::setup_for_lr2benmeth_minimization_for_respair(), and core::scoring::ScoreFunction::setup_for_minimizing_sr2b_enmeths_for_minedge().

bool core::scoring::MinimizationEdge::any_active_enmeths ( ) const [inline]

It may be possible to determine that an edge does not need to belong to the minimization graph if there are no active two-body energy methods; this is a convenience function that answers quickly if active_2benmths_.begin() == active_2benmeths_.end().

Referenced by core::scoring::symmetry::SymmetricScoreFunction::setup_for_minimizing(), and core::scoring::ScoreFunction::setup_for_minimizing().

void core::scoring::MinimizationEdge::copy_from ( parent const *  source) [virtual]

Copy the data held on the example edge, source. The source edge must be castable to class MinimizationEdge.

copies data from MinimizationEdge const * source;

called from the copy ctor and operator= methods defined in the Graph base class

Reimplemented from core::graph::Edge.

Referenced by MinimizationEdge().

Size core::scoring::MinimizationEdge::count_dynamic_memory ( ) const [virtual]

virtual call to determine the amount of dynamic memory allocated by an edge; this function must recurse to the parent class to determine how much memory the parent class is responsible for. Do not account for the size of the ArrayPool array here; instead, that is accounted for in the MinimizationGraph::count_dynamic_memory method.

Reimplemented from core::graph::Edge.

References core::graph::Edge::count_dynamic_memory().

Size core::scoring::MinimizationEdge::count_static_memory ( ) const [virtual]

virtual call to determine the static size of an Edge object dynamic memory use is counted through the recursive count_dynamic_memory() calling path

Reimplemented from core::graph::Edge.

References MinimizationEdge().

MinimizationNode* core::scoring::MinimizationEdge::get_minimization_node ( Size  index) [inline, protected]
MinimizationNode const* core::scoring::MinimizationEdge::get_minimization_node ( Size  index) const [inline, protected]
MinimizationGraph * core::scoring::MinimizationEdge::get_minimization_owner ( ) [inline, protected]
MinimizationGraph const * core::scoring::MinimizationEdge::get_minimization_owner ( ) const [inline, protected]

Downcasts.

References core::graph::Edge::get_owner().

void core::scoring::MinimizationEdge::reinitialize_active_energy_methods ( Residue const &  rsd1,
Residue const &  rsd2,
Pose const &  pose,
bool  res_moving_wrt_eachother 
)

Setup the active and inactive energy methods.

Referenced by core::pack::reinitialize_mingraph_neighborhood_for_residue(), and core::pack::RTMin::rtmin().

ResPairMinimizationData const& core::scoring::MinimizationEdge::res_pair_min_data ( ) const [inline]
ResPairMinimizationData& core::scoring::MinimizationEdge::res_pair_min_data ( ) [inline]
void core::scoring::MinimizationEdge::setup_for_derivatives ( Residue const &  rsd1,
Residue const &  rsd2,
Pose const &  pose,
ScoreFunction const &  sfxn 
)
void core::scoring::MinimizationEdge::setup_for_minimizing ( Residue const &  rsd1,
Residue const &  rsd2,
pose::Pose const &  pose,
ScoreFunction const &  sfxn,
kinematics::MinimizerMapBase const &  min_map 
)
void core::scoring::MinimizationEdge::setup_for_scoring ( Residue const &  rsd1,
Residue const &  rsd2,
Pose const &  pose,
ScoreFunction const &  sfxn 
)

Initialize the active energy methods for score function evaluation.

References get_minimization_node(), sfs_req_2benmeths_begin(), and sfs_req_2benmeths_end().

Referenced by core::pack::scmin::SCMinMultifunc::operator()(), and core::scoring::ScoreFunction::setup_for_scoring().

MinimizationEdge::TwoBodyEnergiesIterator core::scoring::MinimizationEdge::sfd_req_2benmeths_begin ( ) const

Referenced by setup_for_derivatives().

MinimizationEdge::TwoBodyEnergiesIterator core::scoring::MinimizationEdge::sfd_req_2benmeths_end ( ) const

Referenced by setup_for_derivatives().

MinimizationEdge::TwoBodyEnergiesIterator core::scoring::MinimizationEdge::sfs_req_2benmeths_begin ( ) const

Referenced by setup_for_scoring().

MinimizationEdge::TwoBodyEnergiesIterator core::scoring::MinimizationEdge::sfs_req_2benmeths_end ( ) const

Referenced by setup_for_scoring().

void core::scoring::MinimizationEdge::weight ( Real  setting) [inline]

Set the weight for an edge.

Real core::scoring::MinimizationEdge::weight ( ) const [inline]

The minimization graph will allow the storage of edge weights, should that prove useful for any application (e.g. symmetric minimization)

Referenced by core::scoring::eval_weighted_res_pair_energy_for_minedge(), core::scoring::ScoreFunction::setup_for_lr2benmeth_minimization_for_respair(), and core::scoring::symmetry::SymmetricScoreFunction::setup_for_minimizing().


Member Data Documentation


The documentation for this class was generated from the following files:
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