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protocols::analysis::PerResidueInterfaceData Struct Reference

All per residue interface data and residue averages. Interface Residues only. More...

#include <InterfaceAnalyzerMover.hh>

Public Attributes

utility::vector1< bool > interface_residues
 
utility::vector1< core::Real > separated_sasa
 
utility::vector1< core::Real > complexed_sasa
 
utility::vector1< core::Real > dSASA
 
utility::vector1< core::Real > dSASA_sc
 
utility::vector1< core::Real > dhSASA
 'Hydrophobic' dSASA More...
 
utility::vector1< core::Real > dhSASA_sc
 
utility::vector1< core::Real > dhSASA_rel_by_charge
 Relative Hydrophobic dSASA. Calculated by: rel_dSASA = atom_dSASA*(1 - atom_charge). Subtracting this by the real dSASA gives you the relative polar dSASA. More...
 
utility::vector1< core::Real > SASA
 
utility::vector1< core::Real > dSASA_fraction
 
utility::vector1< core::Real > separated_energy
 
utility::vector1< core::Real > complexed_energy
 
utility::vector1< core::Real > dG
 
utility::vector1< core::Real > regional_avg_per_residue_dG
 Average per residue change in energy in each InterfaceRegion. More...
 
utility::vector1< core::Real > regional_avg_per_residue_energy_int
 Average per residue energy of the complexed interface in each InterfaceRegion. More...
 
utility::vector1< core::Real > regional_avg_per_residue_energy_sep
 Average per residue energy of the separated interface in each InterfaceRegion. More...
 
utility::vector1< core::Real > regional_avg_per_residue_dSASA
 Average per residue change in solvent accessible surface area in each InterfaceRegion. More...
 
utility::vector1< core::Real > regional_avg_per_residue_SASA_sep
 Average per residue SASA of the complexed interface in each InterfaceRegion. More...
 
utility::vector1< core::Real > regional_avg_per_residue_SASA_int
 

Detailed Description

All per residue interface data and residue averages. Interface Residues only.

Vector1 correspond to residues in the pose. avg vector1 sets correspond to InterfaceRegion enums: total, side1, side

Member Data Documentation

utility::vector1< core::Real > protocols::analysis::PerResidueInterfaceData::complexed_energy

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data(), protocols::analysis::InterfaceAnalyzerMover::score_separated_chains(), and protocols::features::InterfaceFeatures::write_interface_residue_data_row_to_db().

utility::vector1< core::Real > protocols::analysis::PerResidueInterfaceData::complexed_sasa

Referenced by protocols::analysis::InterfaceAnalyzerMover::compute_separated_sasa(), and protocols::features::InterfaceFeatures::write_interface_residue_data_row_to_db().

utility::vector1< core::Real > protocols::analysis::PerResidueInterfaceData::dG

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data(), protocols::antibody::AntibodyFeatures::report_cdr_metrics_features(), and protocols::features::InterfaceFeatures::write_interface_residue_data_row_to_db().

utility::vector1< core::Real > protocols::analysis::PerResidueInterfaceData::dhSASA

'Hydrophobic' dSASA

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::compute_separated_sasa(), protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data(), protocols::antibody::AntibodyFeatures::report_cdr_metrics_features(), and protocols::features::InterfaceFeatures::write_interface_residue_data_row_to_db().

utility::vector1< core::Real > protocols::analysis::PerResidueInterfaceData::dhSASA_rel_by_charge

Relative Hydrophobic dSASA. Calculated by: rel_dSASA = atom_dSASA*(1 - atom_charge). Subtracting this by the real dSASA gives you the relative polar dSASA.

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::compute_separated_sasa(), protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data(), protocols::antibody::AntibodyFeatures::report_cdr_metrics_features(), and protocols::features::InterfaceFeatures::write_interface_residue_data_row_to_db().

utility::vector1< core::Real > protocols::analysis::PerResidueInterfaceData::dhSASA_sc

Referenced by protocols::analysis::InterfaceAnalyzerMover::compute_separated_sasa(), protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data(), protocols::antibody::AntibodyFeatures::report_cdr_metrics_features(), and protocols::features::InterfaceFeatures::write_interface_residue_data_row_to_db().

utility::vector1< core::Real > protocols::analysis::PerResidueInterfaceData::dSASA

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::compute_separated_sasa(), protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data(), protocols::antibody::AntibodyFeatures::report_cdr_metrics_features(), and protocols::features::InterfaceFeatures::write_interface_residue_data_row_to_db().

utility::vector1< core::Real > protocols::analysis::PerResidueInterfaceData::dSASA_fraction

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_dSASA(), and protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data().

utility::vector1< core::Real > protocols::analysis::PerResidueInterfaceData::dSASA_sc

Referenced by protocols::analysis::InterfaceAnalyzerMover::compute_separated_sasa(), protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data(), protocols::antibody::AntibodyFeatures::report_cdr_metrics_features(), and protocols::features::InterfaceFeatures::write_interface_residue_data_row_to_db().

utility::vector1< bool > protocols::analysis::PerResidueInterfaceData::interface_residues

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_dG(), protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_dSASA(), protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_dSASA_general(), protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data(), protocols::analysis::InterfaceAnalyzerMover::make_interface_set(), and protocols::features::InterfaceFeatures::report_interface_residue_features().

utility::vector1<core::Real> protocols::analysis::PerResidueInterfaceData::regional_avg_per_residue_dG

Average per residue change in energy in each InterfaceRegion.

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_dG(), protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data(), and protocols::features::InterfaceFeatures::report_interface_side_features().

utility::vector1<core::Real> protocols::analysis::PerResidueInterfaceData::regional_avg_per_residue_dSASA

Average per residue change in solvent accessible surface area in each InterfaceRegion.

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_dSASA(), protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data(), and protocols::features::InterfaceFeatures::report_interface_side_features().

utility::vector1<core::Real> protocols::analysis::PerResidueInterfaceData::regional_avg_per_residue_energy_int

Average per residue energy of the complexed interface in each InterfaceRegion.

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_dG(), protocols::analysis::InterfaceAnalyzerMover::get_per_residue_energy(), protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data(), protocols::analysis::InterfaceAnalyzerMover::report_data(), protocols::features::InterfaceFeatures::report_interface_side_features(), and protocols::analysis::InterfaceAnalyzerMover::setup_score_data().

utility::vector1<core::Real> protocols::analysis::PerResidueInterfaceData::regional_avg_per_residue_energy_sep

Average per residue energy of the separated interface in each InterfaceRegion.

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_dG(), protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data(), and protocols::features::InterfaceFeatures::report_interface_side_features().

utility::vector1<core::Real> protocols::analysis::PerResidueInterfaceData::regional_avg_per_residue_SASA_int

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_dSASA(), protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data(), and protocols::features::InterfaceFeatures::report_interface_side_features().

utility::vector1<core::Real> protocols::analysis::PerResidueInterfaceData::regional_avg_per_residue_SASA_sep

Average per residue SASA of the complexed interface in each InterfaceRegion.

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_dSASA(), protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data(), and protocols::features::InterfaceFeatures::report_interface_side_features().

utility::vector1< core::Real > protocols::analysis::PerResidueInterfaceData::SASA

Referenced by protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data().

utility::vector1< core::Real > protocols::analysis::PerResidueInterfaceData::separated_energy

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data(), protocols::analysis::InterfaceAnalyzerMover::score_separated_chains(), and protocols::features::InterfaceFeatures::write_interface_residue_data_row_to_db().

utility::vector1< core::Real > protocols::analysis::PerResidueInterfaceData::separated_sasa

Referenced by protocols::analysis::InterfaceAnalyzerMover::compute_separated_sasa(), protocols::analysis::InterfaceAnalyzerMover::init_per_residue_data(), and protocols::features::InterfaceFeatures::write_interface_residue_data_row_to_db().

The documentation for this struct was generated from the following file:
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