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util.hh File Reference

Utility functions for ApproximateBuriedUnsatPenalty. More...

#include <core/scoring/hbonds/graph/HBondGraph.hh>
#include <core/pack/rotamer_set/RotamerSets.hh>
#include <core/pack/task/IGEdgeReweightContainer.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/pack_basic/RotamerSetsBase.hh>
#include <core/conformation/symmetry/SymmetryInfo.fwd.hh>
#include <basic/datacache/CacheableResRotPairFloatMap.hh>
#include <utility/vector1.hh>
#include <unordered_map>

Classes

struct  core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::UnsatCorrectionOptions
 
struct  core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::HBondBonusOptions
 
struct  core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::ReweightData
 

Namespaces

 core
 A class for reading in the atom type properties.
 
 core::pack
 
 core::pack::guidance_scoreterms
 
 core::pack::guidance_scoreterms::approximate_buried_unsat_penalty
 

Functions

basic::datacache::CacheableResRotPairFloatMapOP core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::three_body_approximate_buried_unsat_calculation (pose::Pose const &pose, pack::rotamer_set::RotamerSetsOP const &rotsets, scoring::ScoreFunctionOP const &scorefxn_sc, scoring::ScoreFunctionOP const &scorefxn_bb, float atomic_depth_cutoff, float atomic_depth_probe_radius, float atomic_depth_resolution, float minimum_hb_cut, bool all_atoms_active, float oversat_penalty_in, bool assume_const_backbone, UnsatCorrectionOptions const &cor_opt, HBondBonusOptions const &bonus_opt)
 
void core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::add_to_onebody (basic::datacache::CacheableResRotPairFloatMapOP const &score_map, pack::rotamer_set::RotamerSetsOP const &, utility::vector1< bool > const &is_asu, Size resnum, Size rotamer_id, float adder)
 
void core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::add_to_twobody (basic::datacache::CacheableResRotPairFloatMapOP const &score_map, pack::rotamer_set::RotamerSetsOP const &rotsets, utility::vector1< bool > const &is_asu, ReweightData &reweight_data, Size resnum1, Size rotamer_id1, Size resnum2, Size rotamer_id2, float adder, core::conformation::symmetry::SymmetryInfoCOP const &symm_info)
 

Detailed Description

Utility functions for ApproximateBuriedUnsatPenalty.

Author
Brian Coventry (bcov@.nosp@m.uw.e.nosp@m.du)