sasa_scores

Bindings for protocols::sasa_scores namespace

pyrosetta.rosetta.protocols.sasa_scores.compute_avge_scores(pose: pyrosetta.rosetta.core.pose.Pose, residue_avge: pyrosetta.rosetta.utility.vector1_double, residue_normsasa: pyrosetta.rosetta.utility.vector1_double, average_avge: float, average_normsasa: float) → None

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

Refitting app and python code will be checked in shortly.

C++: protocols::sasa_scores::compute_avge_scores(const class core::pose::Pose &, class utility::vector1<double, class std::allocator<double> > &, class utility::vector1<double, class std::allocator<double> > &, double &, double &) –> void

pyrosetta.rosetta.protocols.sasa_scores.compute_residue_sasas_for_sasa_scores(probe_radius: float, pose: pyrosetta.rosetta.core.pose.Pose, rsd_sasa: pyrosetta.rosetta.utility.vector1_double) → None

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

C++: protocols::sasa_scores::compute_residue_sasas_for_sasa_scores(const double, const class core::pose::Pose &, class utility::vector1<double, class std::allocator<double> > &) –> void

pyrosetta.rosetta.protocols.sasa_scores.compute_sasapack_scores(pose: pyrosetta.rosetta.core.pose.Pose, residue_sasapack: pyrosetta.rosetta.utility.vector1_double, residue_normsasa: pyrosetta.rosetta.utility.vector1_double, average_sasapack: float, average_normsasa: float) → None

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

Refitting app and python code will be checked in shortly.

C++: protocols::sasa_scores::compute_sasapack_scores(const class core::pose::Pose &, class utility::vector1<double, class std::allocator<double> > &, class utility::vector1<double, class std::allocator<double> > &, double &, double &) –> void