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Rosetta 3.4
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Rosetta 3.4
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Info on the scorefunction settings. More...
#include <ScoreFunctionInfo.hh>
Public Member Functions | |
| ScoreFunctionInfo () | |
| default constructor -- fill this in | |
| ScoreFunctionInfo (ScoreFunctionInfo const &src) | |
| ~ScoreFunctionInfo () | |
| ScoreFunctionInfo (ScoreFunction const &scorefxn) | |
| copy constructor -- fill this in | |
| 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 | |
| EnergyMap const & | scores_present () const |
| Distance | max_atomic_interaction_distance () const |
| Distance | max_context_neighbor_cutoff () const |
| bool | requires_context_graph (ContextGraphType cgt) const |
Friends | |
| bool | operator== (ScoreFunctionInfo const &a, ScoreFunctionInfo const &b) |
| comparison -- fill this in | |
| bool | operator!= (ScoreFunctionInfo const &a, ScoreFunctionInfo const &b) |
| comparison -- fill this in | |
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==
| core::scoring::ScoreFunctionInfo::ScoreFunctionInfo | ( | ) |
default constructor -- fill this in
| 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.
| core::scoring::ScoreFunctionInfo::~ScoreFunctionInfo | ( | ) |
| core::scoring::ScoreFunctionInfo::ScoreFunctionInfo | ( | ScoreFunction const & | scorefxn | ) |
copy constructor -- fill this in
References 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 core::scoring::ContextGraphFactory::create_context_graph(), core::scoring::ScoreFunction::energy_method_options(), core::scoring::ScoreFunction::has_zero_weight(), core::scoring::ScoreFunction::indicate_required_context_graphs(), core::scoring::ScoreFunction::max_atomic_interaction_cutoff(), core::scoring::n_score_types, and core::scoring::num_context_graph_types.
Referenced by ScoreFunctionInfo().
| Distance core::scoring::ScoreFunctionInfo::max_atomic_interaction_distance | ( | ) | const [inline] |
| Distance core::scoring::ScoreFunctionInfo::max_context_neighbor_cutoff | ( | ) | const [inline] |
| bool core::scoring::ScoreFunctionInfo::requires_context_graph | ( | ContextGraphType | cgt | ) | const |
| EnergyMap const& core::scoring::ScoreFunctionInfo::scores_present | ( | ) | const [inline] |
Referenced by core::scoring::operator<<().
| bool operator!= | ( | ScoreFunctionInfo const & | a, |
| ScoreFunctionInfo const & | b | ||
| ) | [friend] |
comparison -- fill this in
| bool operator== | ( | ScoreFunctionInfo const & | a, |
| ScoreFunctionInfo const & | b | ||
| ) | [friend] |
comparison -- fill this in
1.7.4
