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util.cc File Reference

Utility functions for ApproximateBuriedUnsatPenalty. More...

#include <core/pack/guidance_scoreterms/approximate_buried_unsat_penalty/util.hh>
#include <core/id/AtomID.hh>
#include <core/conformation/Residue.hh>
#include <core/conformation/symmetry/SymmetricConformation.hh>
#include <core/conformation/symmetry/SymmetryInfo.hh>
#include <core/pack/rotamer_set/RotamerSet_.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/pack/task/PackerTask_.hh>
#include <core/pack/hbonds/HBondGraph_util.hh>
#include <core/pose/Pose.hh>
#include <core/scoring/atomic_depth/AtomicDepth.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/pose/symmetry/util.hh>
#include <basic/Tracer.hh>
#include <utility/graph/Graph.hh>
#include <utility/pointer/memory.hh>
#include <boost/format.hpp>
#include <chrono>
#include <thread>
#include <cstdint>
#include <iostream>

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

static basic::Tracer core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::TR ("core.pack.guidance_scoreterms.approximate_buried_unsat_penalty")
 
static basic::Tracer core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::TR2 ("approx")
 
void core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::prestore_sc_oversat (std::unordered_map< ResRotPair, float, ResRotPairHasher > &this_bur_rotamer_oversat_map, Size resnum1, Size rotamer1, bool is_bb1, Size resnum2, Size rotamer2, bool is_bb2, float score)
 
void core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::accumulate_bur_rotamer_oversats (std::unordered_map< ResRotPair, float, ResRotPairHasher > &this_bur_rotamer_oversat_map, std::unordered_map< ResRotPair, float, ResRotPairHasher > &this_seqpos_oversat_map)
 
void core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::accumulate_seqpos_oversats (basic::datacache::CacheableResRotPairFloatMapOP const &score_map, pack::rotamer_set::RotamerSetsOP const &complete_rotsets, utility::vector1< bool > const &is_asu, ReweightData &reweight_data, std::unordered_map< ResRotPair, float, ResRotPairHasher > &this_seqpos_oversat_map, core::conformation::symmetry::SymmetryInfoCOP const &symm_info)
 
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)