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

typedef utility::pointer::shared_ptr< ApproximateBuriedUnsatPenalty const > core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::ApproximateBuriedUnsatPenaltyCOP

typedef utility::pointer::shared_ptr< ApproximateBuriedUnsatPenalty > core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::ApproximateBuriedUnsatPenaltyOP

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
	)

References core::scoring::pair, and protocols::hybridization::score.

Referenced by three_body_approximate_buried_unsat_calculation().

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
	)

References add_to_onebody(), add_to_twobody(), core::scoring::pair, protocols::kinmatch::str(), TR(), and TR2().

Referenced by three_body_approximate_buried_unsat_calculation().

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
	)

Referenced by accumulate_seqpos_oversats(), add_to_twobody(), and three_body_approximate_buried_unsat_calculation().

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
	)

References add_to_onebody(), core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::ReweightData::edge_reweights, core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::ReweightData::pose, protocols::hybridization::r1, protocols::hybridization::r2, core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::ReweightData::stored_edge_reweights, core::id::swap(), core::pack::guidance_scoreterms::approximate_buried_unsat_penalty::ReweightData::task, and protocols::hybridization::val.

Referenced by accumulate_seqpos_oversats(), and three_body_approximate_buried_unsat_calculation().

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
	)

References protocols::hybridization::r1, protocols::hybridization::r2, protocols::hybridization::score, and core::id::swap().

Referenced by three_body_approximate_buried_unsat_calculation().

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

Referenced by accumulate_seqpos_oversats(), and three_body_approximate_buried_unsat_calculation().

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

static

Referenced by accumulate_seqpos_oversats(), and three_body_approximate_buried_unsat_calculation().