Classes
class	Poly

class	PPoly

Typedefs
using	Reals = utility::vector1< Real >

Functions
std::istream &	operator>> (std::istream &is, Poly &p)

std::istream &	operator>> (std::istream &is, PPoly &pp)

void	help_load_data (utility::vector1< PPoly > &polys, Reals &avg_sasa14s, std::string const &datafile, std::string const &tag1, std::string const &tag2, std::string const &function_name)

void	load_sasapack_polynomial_coefficients (vector1< PPoly > &polys, Reals &avg_sasa14s)

void	load_avge_polynomial_coefficients (vector1< PPoly > &polys, Reals &avg_sasa14s)

void	help_load_data (vector1< PPoly > &polys, Reals &avg_sasa14s, string const &datafile, string const &tag1, string const &tag2, string const &function_name)
	helper function to open a file and respond to appropriate flags More...

void	compute_residue_sasas_for_sasa_scores (Real const probe_radius, Pose const &pose, Reals &rsd_sasa)
	NOTE: this does not include the probe radius in the sasa value, hence somewhat specialized for sasapack. More...

void	compute_avge_scores (Pose const &pose_in, Reals &residue_avge, Reals &residue_normsasa, Real &average_avge, Real &average_normsasa)

void	compute_sasapack_scores (Pose const &pose, Reals &residue_sasapack, Reals &residue_normsasa, Real &average_sasapack, Real &average_normsasa)

void	compute_residue_sasas_for_sasa_scores (core::Real const probe_radius, core::pose::Pose const &pose, utility::vector1< core::Real > &rsd_sasa)
	Compute residue sasa values for use in deriving and assigning sasapack-like scores. More...

void	compute_sasapack_scores (core::pose::Pose const &pose, utility::vector1< core::Real > &residue_sasapack, utility::vector1< core::Real > &residue_normsasa, core::Real &average_sasapack, core::Real &average_normsasa)
	Compute sasapack scores for the given pose. Currently only scores non-terminal, non-disulfide, protein residues. The sasapack score for a residue is the difference between its SASA with a 0.5A probe and the average SASA value for that residue-type in a large set of pdb structures, conditioned on the SASA with a 1.4A probe. The normsasa is just the difference between a residues SASA-1.4 and the average SASA-1.4 for that residue type. More...

void	compute_avge_scores (core::pose::Pose const &pose, utility::vector1< core::Real > &residue_avge, utility::vector1< core::Real > &residue_normsasa, core::Real &average_avge, core::Real &average_normsasa)
	Compute normalize scores for the given pose based on average energies (hence "avgE") for pdb structures. Currently only scores non-terminal, non-disulfide, protein residues. The "avge" score for a residue is the difference between its per-residue score and the expected per-residue score for that residue type, conditioned on the residue SASA with a 1.4A probe. Right now, the following scores are excluded from the avge sum since they are often very large in native structures: fa_rep, fa_dun, pro_close, omega as well as paa_pp for glycine, since it's just weird. Could consider refitting these The normsasa is just the difference between a residues SASA-1.4 and the average SASA-1.4 for that residue type. More...

Typedef Documentation

◆ Reals

using protocols::sasa_scores::Reals = typedef utility::vector1<Real>

Function Documentation

◆ compute_avge_scores() [1/2]

void protocols::sasa_scores::compute_avge_scores	(	core::pose::Pose const &	pose,
		utility::vector1< core::Real > &	residue_avge,
		utility::vector1< core::Real > &	residue_normsasa,
		core::Real &	average_avge,
		core::Real &	average_normsasa
	)

Compute normalize scores for the given pose based on average energies (hence "avgE") for pdb structures. Currently only scores non-terminal, non-disulfide, protein residues. The "avge" score for a residue is the difference between its per-residue score and the expected per-residue score for that residue type, conditioned on the residue SASA with a 1.4A probe. Right now, the following scores are excluded from the avge sum since they are often very large in native structures: fa_rep, fa_dun, pro_close, omega as well as paa_pp for glycine, since it's just weird. Could consider refitting these The normsasa is just the difference between a residues SASA-1.4 and the average SASA-1.4 for that residue type.

Note: Refitting app and python code will be checked in shortly.

◆ compute_avge_scores() [2/2]

void protocols::sasa_scores::compute_avge_scores	(	Pose const &	pose_in,
		Reals &	residue_avge,
		Reals &	residue_normsasa,
		Real &	average_avge,
		Real &	average_normsasa
	)

NOTE: for this to make any sense it's critical that the same scorefxn be used in scoring decoys and natives

References core::conformation::Residue::aa(), compute_residue_sasas_for_sasa_scores(), core::chemical::DISULFIDE, core::scoring::EMapVector::dot(), core::pose::Pose::energies(), core::scoring::fa_dun, core::scoring::fa_rep, core::scoring::get_score_function_legacy(), core::conformation::Residue::has_variant_type(), core::conformation::Residue::is_lower_terminus(), core::conformation::Residue::is_protein(), core::conformation::symmetry::is_symmetric(), core::conformation::Residue::is_upper_terminus(), load_avge_polynomial_coefficients(), core::pose::symmetry::make_asymmetric_pose(), core::scoring::omega, core::scoring::p_aa_pp, core::scoring::PRE_TALARIS_2013_STANDARD_WTS, core::scoring::pro_close, core::pose::Pose::residue(), core::scoring::Energies::residue_total_energies(), and core::pose::Pose::size().

◆ compute_residue_sasas_for_sasa_scores() [1/2]

void protocols::sasa_scores::compute_residue_sasas_for_sasa_scores	(	core::Real const	probe_radius,
		core::pose::Pose const &	pose,
		utility::vector1< core::Real > &	rsd_sasa
	)

Compute residue sasa values for use in deriving and assigning sasapack-like scores.

◆ compute_residue_sasas_for_sasa_scores() [2/2]

void protocols::sasa_scores::compute_residue_sasas_for_sasa_scores	(	Real const	probe_radius,
		Pose const &	pose,
		Reals &	rsd_sasa
	)

NOTE: this does not include the probe radius in the sasa value, hence somewhat specialized for sasapack.

References core::scoring::calc_per_atom_sasa(), core::id::AtomID_Map< T >::clear(), and core::pose::initialize_atomid_map().

Referenced by compute_avge_scores(), and compute_sasapack_scores().

◆ compute_sasapack_scores() [1/2]

void protocols::sasa_scores::compute_sasapack_scores	(	core::pose::Pose const &	pose,
		utility::vector1< core::Real > &	residue_sasapack,
		utility::vector1< core::Real > &	residue_normsasa,
		core::Real &	average_sasapack,
		core::Real &	average_normsasa
	)

Compute sasapack scores for the given pose. Currently only scores non-terminal, non-disulfide, protein residues. The sasapack score for a residue is the difference between its SASA with a 0.5A probe and the average SASA value for that residue-type in a large set of pdb structures, conditioned on the SASA with a 1.4A probe. The normsasa is just the difference between a residues SASA-1.4 and the average SASA-1.4 for that residue type.

Note: Refitting app and python code will be checked in shortly.

◆ compute_sasapack_scores() [2/2]

void protocols::sasa_scores::compute_sasapack_scores	(	Pose const &	pose,
		Reals &	residue_sasapack,
		Reals &	residue_normsasa,
		Real &	average_sasapack,
		Real &	average_normsasa
	)

References core::conformation::Residue::aa(), compute_residue_sasas_for_sasa_scores(), core::chemical::DISULFIDE, core::conformation::Residue::has_variant_type(), core::conformation::Residue::is_lower_terminus(), core::conformation::Residue::is_protein(), core::conformation::Residue::is_upper_terminus(), load_sasapack_polynomial_coefficients(), core::pose::Pose::residue(), and core::pose::Pose::size().

◆ help_load_data() [1/2]

void protocols::sasa_scores::help_load_data	(	utility::vector1< PPoly > &	polys,
		Reals &	avg_sasa14s,
		std::string const &	datafile,
		std::string const &	tag1,
		std::string const &	tag2,
		std::string const &	function_name
	)

Referenced by load_avge_polynomial_coefficients(), and load_sasapack_polynomial_coefficients().

◆ help_load_data() [2/2]

void protocols::sasa_scores::help_load_data	(	vector1< PPoly > &	polys,
		Reals &	avg_sasa14s,
		string const &	datafile,
		string const &	tag1,
		string const &	tag2,
		string const &	function_name
	)