Rosetta  2021.16
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Public Attributes | List of all members
protocols::analysis::InterfaceData Struct Reference

All interface data. Unless otherwise specified, they refer specifically to the interface. More...

#include <InterfaceAnalyzerMover.hh>

Public Attributes

utility::vector1< core::Sizeinterface_nres
 Number of residues in each InterfaceRegion. More...
 
utility::vector1
< utility::vector1< bool > > 
interface_residues
 Boolean of interface residues [side1][2]. More...
 
utility::vector1< core::RealdSASA
 Change in Solvent Accessible Surface Area upon complexion in each InterfaceRegion. More...
 
utility::vector1< core::RealdSASA_sc
 
utility::vector1< core::RealdhSASA
 'Hydrophobic' dSASA More...
 
utility::vector1< core::RealdhSASA_sc
 
utility::vector1< core::RealdhSASA_rel_by_charge
 Relative Hydrophobic dSASA. Calculated by: sum(atom_dSASA*(1 - atom_charge)). Note that this includes hydrogens, and subtracting this by the real dSASA gives you the relative polar dSASA. More...
 
core::Real complexed_SASA
 
core::Real separated_SASA
 
utility::vector1< core::RealdG
 Change in energy upon complexion in each InterfaceRegion. More...
 
core::Real gly_dG
 
core::Real centroid_dG
 Centroid_dG of interface. More...
 
core::Real dG_dSASA_ratio
 
core::Size delta_unsat_hbonds
 Number of unsaturated hbonds in complex. More...
 
core::Real total_hb_E
 Total energy of interface Hbonds. More...
 
core::Real hbond_E_fraction
 
core::Size interface_hbonds
 
core::Real sc_value
 Shape Complementarity value. More...
 
core::Real packstat
 PackStat value of the interface. More...
 
utility::vector1< core::Realcomplex_total_energy
 Total energy of the complex in each InterfaceRegion. More...
 
utility::vector1< core::Realseparated_total_energy
 Total energy of the separated pose in each InterfaceRegion. More...
 
core::Real crossterm_interface_energy
 
core::Real crossterm_interface_energy_dSASA_ratio
 
std::string pymol_sel_interface
 pymol style selections More...
 
std::string pymol_sel_hbond_unsat
 
std::string pymol_sel_packing
 
utility::vector1< core::Realcomplexed_interface_score
 
utility::vector1< core::Realseparated_interface_score
 
utility::vector1< core::Sizearomatic_nres
 
utility::vector1< core::Realaromatic_dSASA_fraction
 
utility::vector1< core::Realaromatic_dG_fraction
 Aromatic contribution to dG in each InterfaceRegion. More...
 
utility::vector1< core::Sizess_helix_nres
 
utility::vector1< core::Sizess_loop_nres
 
utility::vector1< core::Sizess_sheet_nres
 
utility::vector1< core::Realinterface_to_surface_fraction
 Fraction of interface nres to total surface residues in separated pose for total, side1 and side2. More...
 

Detailed Description

All interface data. Unless otherwise specified, they refer specifically to the interface.

All vectors correspond to InterfaceRegion enums

Member Data Documentation

utility::vector1< core::Real > protocols::analysis::InterfaceData::aromatic_dG_fraction
utility::vector1< core::Real > protocols::analysis::InterfaceData::aromatic_dSASA_fraction
utility::vector1< core::Size > protocols::analysis::InterfaceData::aromatic_nres
core::Real protocols::analysis::InterfaceData::centroid_dG
utility::vector1< core::Real > protocols::analysis::InterfaceData::complex_total_energy
utility::vector1< core::Real > protocols::analysis::InterfaceData::complexed_interface_score
core::Real protocols::analysis::InterfaceData::complexed_SASA
core::Real protocols::analysis::InterfaceData::crossterm_interface_energy
core::Real protocols::analysis::InterfaceData::crossterm_interface_energy_dSASA_ratio
core::Size protocols::analysis::InterfaceData::delta_unsat_hbonds
utility::vector1<core::Real > protocols::analysis::InterfaceData::dG
core::Real protocols::analysis::InterfaceData::dG_dSASA_ratio
utility::vector1< core::Real > protocols::analysis::InterfaceData::dhSASA
utility::vector1< core::Real > protocols::analysis::InterfaceData::dhSASA_rel_by_charge

Relative Hydrophobic dSASA. Calculated by: sum(atom_dSASA*(1 - atom_charge)). Note that this includes hydrogens, and 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_data(), and protocols::features::InterfaceFeatures::report_interface_side_features().

utility::vector1< core::Real > protocols::analysis::InterfaceData::dhSASA_sc
utility::vector1< core::Real > protocols::analysis::InterfaceData::dSASA
utility::vector1< core::Real > protocols::analysis::InterfaceData::dSASA_sc
core::Real protocols::analysis::InterfaceData::gly_dG
core::Real protocols::analysis::InterfaceData::hbond_E_fraction
core::Size protocols::analysis::InterfaceData::interface_hbonds
utility::vector1< core::Size > protocols::analysis::InterfaceData::interface_nres
utility::vector1< utility::vector1< bool > > protocols::analysis::InterfaceData::interface_residues
utility::vector1< core::Real > protocols::analysis::InterfaceData::interface_to_surface_fraction
core::Real protocols::analysis::InterfaceData::packstat
std::string protocols::analysis::InterfaceData::pymol_sel_hbond_unsat
std::string protocols::analysis::InterfaceData::pymol_sel_interface
std::string protocols::analysis::InterfaceData::pymol_sel_packing
core::Real protocols::analysis::InterfaceData::sc_value
utility::vector1< core::Real > protocols::analysis::InterfaceData::separated_interface_score
core::Real protocols::analysis::InterfaceData::separated_SASA
utility::vector1< core::Real > protocols::analysis::InterfaceData::separated_total_energy
utility::vector1< core::Size > protocols::analysis::InterfaceData::ss_helix_nres
utility::vector1< core::Size > protocols::analysis::InterfaceData::ss_loop_nres
utility::vector1< core::Size > protocols::analysis::InterfaceData::ss_sheet_nres
core::Real protocols::analysis::InterfaceData::total_hb_E

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