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core::pack::guidance_scoreterms::approximate_buried_unsat_penalty Namespace Reference

Classes

class  ApproximateBuriedUnsatPenalty
 
class  ApproximateBuriedUnsatPenaltyCreator
 
struct  HBondBonusOptions
 
struct  ReweightData
 
struct  UnsatCorrectionOptions
 

Typedefs

typedef
utility::pointer::shared_ptr
< ApproximateBuriedUnsatPenalty
ApproximateBuriedUnsatPenaltyOP
 
typedef
utility::pointer::shared_ptr
< ApproximateBuriedUnsatPenalty
const > 
ApproximateBuriedUnsatPenaltyCOP
 

Functions

static basic::Tracer TR ("core.pack.guidance_scoreterms.approximate_buried_unsat_penalty")
 
static basic::Tracer TR2 ("approx")
 
void 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 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 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 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 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 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)
 

Variables

static std::string const CONST_DATA_CATEGORY = "temp_score"
 
static std::string const CONST_DATA_NAME = "approximate_buried_unsat_penalty_score_info"
 

Typedef Documentation

Function Documentation

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 
)
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 
)
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 
)
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 
)

References accumulate_bur_rotamer_oversats(), accumulate_seqpos_oversats(), add_to_onebody(), add_to_twobody(), core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::HBondBonusOptions::any(), core::chemical::ResidueTypeBase::atom_type_set(), core::scoring::atomic_depth::atomic_depth(), core::id::AtomID::atomno(), core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::UnsatCorrectionOptions::carboxyl_wants_2, core::pose::Pose::chain(), core::pose::Pose::conformation(), core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::HBondBonusOptions::cross_chain_bonus(), core::sequence::end, core::pack::hbonds::hbond_graph_from_partial_rotsets(), core::scoring::hbonds::graph::HBondEdge::hbonds(), core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::UnsatCorrectionOptions::hydroxyl_wants_h, core::scoring::hbonds::graph::AtomInfo::is_backbone(), core::scoring::hbonds::graph::AtomInfo::is_hydrogen(), core::scoring::hbonds::graph::AtomInfo::is_hydroxyl(), core::pose::symmetry::is_symmetric(), core::scoring::hbonds::graph::AtomInfo::local_atom_id(), core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::UnsatCorrectionOptions::nh1_wants_1, core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::UnsatCorrectionOptions::nh2_wants_2, core::scoring::hbonds::graph::HBondNode::polar_sc_atoms_not_satisfied_by_background(), prestore_sc_oversat(), core::pose::Pose::residue(), core::id::AtomID::rsd(), core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::HBondBonusOptions::ser_to_helix_bb(), core::pose::Pose::size(), protocols::loops::start, protocols::kinmatch::str(), core::conformation::symmetry::SymmetricConformation::Symmetry_Info(), TR(), TR2(), and core::conformation::Residue::type().

Referenced by core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::ApproximateBuriedUnsatPenalty::setup_for_packing_with_rotsets(), and core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::ApproximateBuriedUnsatPenalty::setup_for_scoring().

static basic::Tracer core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::TR ( "core.pack.guidance_scoreterms.approximate_buried_unsat_penalty"  )
static
static basic::Tracer core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::TR2 ( "approx"  )
static

Variable Documentation

std::string const core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::CONST_DATA_CATEGORY = "temp_score"
static
std::string const core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::CONST_DATA_NAME = "approximate_buried_unsat_penalty_score_info"
static