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

#include <MinimizationGraph.hh>

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List of all members.

Public Types

typedef graph::Node parent
typedef utility::vector1
< OneBodyEnergyCOP
OneBodyEnergies
typedef
OneBodyEnergies::const_iterator 
OneBodyEnergiesIterator
typedef utility::vector1
< TwoBodyEnergyCOP
TwoBodyEnergies
typedef
TwoBodyEnergies::const_iterator 
TwoBodyEnergiesIterator
typedef conformation::Residue Residue
typedef pose::Pose Pose

Public Member Functions

 MinimizationNode (graph::Graph *owner, Size index)
virtual ~MinimizationNode ()
virtual void copy_from (parent const *source)
 copy mmember data from source node
virtual void print ()
virtual Size count_static_memory () const
 memory accounting scheme
virtual Size count_dynamic_memory () const
 memory accounting scheme
ResSingleMinimizationData const & res_min_data () const
ResSingleMinimizationDatares_min_data ()
bool add_onebody_enmeth (OneBodyEnergyCOP enmeth, Residue const &rsd, Pose const &pose, int domain_map_color)
bool add_twobody_enmeth (TwoBodyEnergyCOP enmeth, Residue const &rsd, Pose const &pose, EnergyMap const &weights, int domain_map_color)
void setup_for_minimizing (Residue const &rsd, Pose const &pose, ScoreFunction const &sfxn, kinematics::MinimizerMapBase const &min_map)
void setup_for_scoring (Residue const &rsd, Pose const &pose, ScoreFunction const &sfxn)
void setup_for_derivatives (Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn)
void update_active_enmeths_for_residue (Residue const &rsd, pose::Pose const &pose, EnergyMap const &weights, int domain_map_color)
Real weight () const
void weight (Real setting)
OneBodyEnergiesIterator active_1benmeths_begin () const
OneBodyEnergiesIterator active_1benmeths_end () const
OneBodyEnergiesIterator active_1benmeths_std_begin () const
OneBodyEnergiesIterator active_1benmeths_std_end () const
OneBodyEnergiesIterator active_1benmeths_ext_begin () const
OneBodyEnergiesIterator active_1benmeths_ext_end () const
OneBodyEnergiesIterator dof_deriv_1benmeths_begin () const
OneBodyEnergiesIterator dof_deriv_1benmeths_end () const
OneBodyEnergiesIterator sfs_req_1benmeths_begin () const
OneBodyEnergiesIterator sfs_req_1benmeths_end () const
OneBodyEnergiesIterator sfd_req_1benmeths_begin () const
OneBodyEnergiesIterator sfd_req_1benmeths_end () const
TwoBodyEnergiesIterator active_intrares2benmeths_begin () const
TwoBodyEnergiesIterator active_intrares2benmeths_end () const
TwoBodyEnergiesIterator active_intrares2benmeths_std_begin () const
TwoBodyEnergiesIterator active_intrares2benmeths_std_end () const
TwoBodyEnergiesIterator active_intrares2benmeths_ext_begin () const
TwoBodyEnergiesIterator active_intrares2benmeths_ext_end () const
TwoBodyEnergiesIterator dof_deriv_2benmeths_begin () const
TwoBodyEnergiesIterator dof_deriv_2benmeths_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

Public Attributes

 __pad0__:OneBodyEnergyCOP OneBodyEnergyCOP
 __pad1__:TwoBodyEnergyCOP TwoBodyEnergyCOP

Detailed Description

Class MinimizationNode holds the ResSingleMinimizationData information for a single residue in a Pose which is being minimized. The data held in this node will be used in both scoring the residue one-body energies and evaluating atom derivatives during minimization.


Member Typedef Documentation

typedef OneBodyEnergies::const_iterator core::scoring::MinimizationNode::OneBodyEnergiesIterator
typedef TwoBodyEnergies::const_iterator core::scoring::MinimizationNode::TwoBodyEnergiesIterator

Constructor & Destructor Documentation

core::scoring::MinimizationNode::MinimizationNode ( graph::Graph owner,
Size  index 
)

Referenced by count_static_memory().

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

Member Function Documentation

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::active_1benmeths_begin ( ) const
MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::active_1benmeths_end ( ) const
MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::active_1benmeths_ext_begin ( ) const
MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::active_1benmeths_ext_end ( ) const
MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::active_1benmeths_std_begin ( ) const
MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::active_1benmeths_std_end ( ) const
MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::active_intrares2benmeths_begin ( ) const
MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::active_intrares2benmeths_end ( ) const
MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::active_intrares2benmeths_ext_begin ( ) const
MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::active_intrares2benmeths_ext_end ( ) const
MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::active_intrares2benmeths_std_begin ( ) const
MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::active_intrares2benmeths_std_end ( ) const
bool core::scoring::MinimizationNode::add_onebody_enmeth ( OneBodyEnergyCOP  enmeth,
Residue const &  rsd,
Pose const &  pose,
int  domain_map_color 
)
bool core::scoring::MinimizationNode::add_twobody_enmeth ( TwoBodyEnergyCOP  enmeth,
Residue const &  rsd,
Pose const &  pose,
EnergyMap const &  weights,
int  domain_map_color 
)

Note that the minimization graph is used both to evaluate the scores for both the "modern" EnergyMethods and the "old" energy methods (those which still define eval_atom_derivative instead of the pairwise-decomposable derivative evaluation methods) so when these older energy methods are added to the minimization graph, they should not simply be rejected.

Referenced by core::scoring::ScoreFunction::setup_for_minimizing_for_node().

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

copy mmember data from source node

invoked by copy ctor and operator= methods from Graph base class

Reimplemented from core::graph::Node.

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

memory accounting scheme

recursively descend through heirarchy accounting for heap memory usage. Each derived class in the heirarchy should recursively add the amount of dynamic memory its parent allocates by calling parent::count_dynamic_memory

Reimplemented from core::graph::Node.

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

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

memory accounting scheme

called on most-derived class. The most-derived class should NOT recursively call this method on its parent class. The sizeof function will handle the whole Node (or DerivedNode).

Reimplemented from core::graph::Node.

References MinimizationNode().

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::dof_deriv_1benmeths_begin ( ) const
MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::dof_deriv_1benmeths_end ( ) const
MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::dof_deriv_2benmeths_begin ( ) const
MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::dof_deriv_2benmeths_end ( ) const
void core::scoring::MinimizationNode::print ( ) [virtual]
ResSingleMinimizationData const& core::scoring::MinimizationNode::res_min_data ( ) const [inline]
ResSingleMinimizationData& core::scoring::MinimizationNode::res_min_data ( ) [inline]
void core::scoring::MinimizationNode::setup_for_derivatives ( Residue const &  rsd,
pose::Pose const &  pose,
ScoreFunction const &  sfxn 
)
void core::scoring::MinimizationNode::setup_for_minimizing ( Residue const &  rsd,
pose::Pose const &  pose,
ScoreFunction const &  sfxn,
kinematics::MinimizerMapBase const &  min_map 
)
void core::scoring::MinimizationNode::setup_for_scoring ( Residue const &  rsd,
pose::Pose const &  pose,
ScoreFunction const &  sfxn 
)
MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::sfd_req_1benmeths_begin ( ) const

Referenced by setup_for_derivatives().

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::sfd_req_1benmeths_end ( ) const

Referenced by setup_for_derivatives().

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

Referenced by setup_for_derivatives().

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

Referenced by setup_for_derivatives().

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::sfs_req_1benmeths_begin ( ) const

Referenced by setup_for_scoring().

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::sfs_req_1benmeths_end ( ) const

Referenced by setup_for_scoring().

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

Referenced by setup_for_scoring().

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

Referenced by setup_for_scoring().

void core::scoring::MinimizationNode::update_active_enmeths_for_residue ( Residue const &  rsd,
pose::Pose const &  pose,
EnergyMap const &  weights,
int  domain_map_color 
)
Real core::scoring::MinimizationNode::weight ( ) const [inline]
void core::scoring::MinimizationNode::weight ( Real  setting) [inline]

Member Data Documentation


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