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core::scoring::ScoreFunctionInfo Class Reference

Info on the scorefunction settings. More...

#include <ScoreFunctionInfo.hh>

Inheritance diagram for core::scoring::ScoreFunctionInfo:
Inheritance graph
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Public Member Functions

 ScoreFunctionInfo ()
 default constructor – fill this in More...
 
 ScoreFunctionInfo (ScoreFunctionInfo const &src)
 
 ~ScoreFunctionInfo () override
 
 ScoreFunctionInfo (ScoreFunction const &scorefxn)
 copy constructor – fill this in More...
 
void initialize_from (ScoreFunction const &scorefxn)
 initializes three peices of data that describe the score function, the atomic interaction distance, the context neighbor distance, and the context graphs required by the scoring function to be properly evaluated More...
 
EnergyMap const & scores_present () const
 
Distance max_atomic_interaction_distance () const
 
Distance max_context_neighbor_cutoff () const
 
bool requires_context_graph (ContextGraphType cgt) const
 

Private Member Functions

ScoreFunctionInfo const & operator= (ScoreFunctionInfo const &rhs)
 

Private Attributes

Distance max_atomic_interaction_distance_
 
Distance max_context_neighbor_cutoff_
 
utility::vector1< bool > context_graphs_required_
 
EnergyMap scores_present_
 
methods::EnergyMethodOptionsOP energy_method_options_
 

Friends

bool operator== (ScoreFunctionInfo const &a, ScoreFunctionInfo const &b)
 comparison – fill this in More...
 
bool operator!= (ScoreFunctionInfo const &a, ScoreFunctionInfo const &b)
 comparison – fill this in More...
 

Detailed Description

Info on the scorefunction settings.

This object is handed to the pose's Energies object and stored along with the cached energies. It is used in the next scoring evaluation to decide whether it's safe to reuse cached energies.

It must describe the kinds of context that the Energies object provides to the scoring function. If any scoring function requires a tenA neighbor graph, then that information is stored here. If a scoring function requires a different kind of neighborness graph (think centroid mode), then this class will indicate the kind of storage.

Finally, it must describe the maximum atom-to-atom distance cutoff that characterizes the energy function.

So all we need is a constructor and an operator==

Constructor & Destructor Documentation

◆ ScoreFunctionInfo() [1/3]

core::scoring::ScoreFunctionInfo::ScoreFunctionInfo ( )

default constructor – fill this in

◆ ScoreFunctionInfo() [2/3]

core::scoring::ScoreFunctionInfo::ScoreFunctionInfo ( ScoreFunctionInfo const &  src)

Make sure to make a copy of the EMOpts, instead of just copying the pointer; we don't want SFIs to share pointers to the same objects or the object could change underneath the SFI.

◆ ~ScoreFunctionInfo()

core::scoring::ScoreFunctionInfo::~ScoreFunctionInfo ( )
overridedefault

◆ ScoreFunctionInfo() [3/3]

core::scoring::ScoreFunctionInfo::ScoreFunctionInfo ( ScoreFunction const &  scorefxn)

copy constructor – fill this in

References initialize_from().

Member Function Documentation

◆ initialize_from()

void core::scoring::ScoreFunctionInfo::initialize_from ( ScoreFunction const &  scorefxn)

initializes three peices of data that describe the score function, the atomic interaction distance, the context neighbor distance, and the context graphs required by the scoring function to be properly evaluated

now also including the EnergyMethodOptions object, which holds eg the etable name and (currently) the reference energy aa-weights

References context_graphs_required_, core::scoring::ContextGraphFactory::create_context_graph(), core::scoring::ScoreFunction::energy_method_options(), energy_method_options_, core::scoring::ScoreFunction::has_zero_weight(), core::scoring::ScoreFunction::indicate_required_context_graphs(), core::scoring::ScoreFunction::max_atomic_interaction_cutoff(), max_atomic_interaction_distance_, max_context_neighbor_cutoff_, core::scoring::n_score_types, core::scoring::num_context_graph_types, and scores_present_.

Referenced by ScoreFunctionInfo().

◆ max_atomic_interaction_distance()

Distance core::scoring::ScoreFunctionInfo::max_atomic_interaction_distance ( ) const
inline

◆ max_context_neighbor_cutoff()

Distance core::scoring::ScoreFunctionInfo::max_context_neighbor_cutoff ( ) const
inline

◆ operator=()

ScoreFunctionInfo const& core::scoring::ScoreFunctionInfo::operator= ( ScoreFunctionInfo const &  rhs)
private

◆ requires_context_graph()

bool core::scoring::ScoreFunctionInfo::requires_context_graph ( ContextGraphType  cgt) const

◆ scores_present()

EnergyMap const& core::scoring::ScoreFunctionInfo::scores_present ( ) const
inline

References scores_present_.

Friends And Related Function Documentation

◆ operator!=

bool operator!= ( ScoreFunctionInfo const &  a,
ScoreFunctionInfo const &  b 
)
friend

comparison – fill this in

◆ operator==

bool operator== ( ScoreFunctionInfo const &  a,
ScoreFunctionInfo const &  b 
)
friend

comparison – fill this in

Member Data Documentation

◆ context_graphs_required_

utility::vector1< bool > core::scoring::ScoreFunctionInfo::context_graphs_required_
private

◆ energy_method_options_

methods::EnergyMethodOptionsOP core::scoring::ScoreFunctionInfo::energy_method_options_
private

Referenced by initialize_from().

◆ max_atomic_interaction_distance_

Distance core::scoring::ScoreFunctionInfo::max_atomic_interaction_distance_
private

◆ max_context_neighbor_cutoff_

Distance core::scoring::ScoreFunctionInfo::max_context_neighbor_cutoff_
private

◆ scores_present_

EnergyMap core::scoring::ScoreFunctionInfo::scores_present_
private

Referenced by initialize_from(), and scores_present().


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