Rosetta Protocols  2014.35
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

vector1< Sizeinterface_nres
 Number of residues in each InterfaceRegion. More...
 
vector1< vector1< bool > > interface_residues
 Boolean of interface residues [side1][2]. More...
 
vector1< RealdSASA
 Change in Solvent Accessible Surface Area upon complexion in each InterfaceRegion. More...
 
vector1< RealdSASA_sc
 
vector1< RealdhSASA
 'Hydrophobic' dSASA More...
 
vector1< RealdhSASA_sc
 
vector1< 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...
 
Real complexed_SASA
 
Real separated_SASA
 
vector1< RealdG
 Change in energy upon complexion in each InterfaceRegion. More...
 
Real gly_dG
 
Real centroid_dG
 Centroid_dG of interface. More...
 
Real dG_dSASA_ratio
 
Size delta_unsat_hbonds
 Number of unsaturated hbonds in complex. More...
 
Real total_hb_E
 Total energy of interface Hbonds. More...
 
Real hbond_E_fraction
 
Real sc_value
 Shape Complementarity value. More...
 
Real packstat
 PackStat value of the interface. More...
 
vector1< Realcomplex_total_energy
 Total energy of the complex in each InterfaceRegion. More...
 
vector1< Realseparated_total_energy
 Total energy of the separated pose in each InterfaceRegion. More...
 
Real crossterm_interface_energy
 
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
 
vector1< Realcomplexed_interface_score
 
vector1< Realseparated_interface_score
 
vector1< Sizearomatic_nres
 
vector1< Realaromatic_dSASA_fraction
 
vector1< Realaromatic_dG_fraction
 Aromatic contribution to dG in each InterfaceRegion. More...
 
vector1< Sizess_helix_nres
 
vector1< Sizess_loop_nres
 
vector1< Sizess_sheet_nres
 
vector1< 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

vector1< Real > protocols::analysis::InterfaceData::aromatic_dG_fraction
vector1< Real > protocols::analysis::InterfaceData::aromatic_dSASA_fraction
vector1< Size > protocols::analysis::InterfaceData::aromatic_nres
Real protocols::analysis::InterfaceData::centroid_dG
vector1< Real > protocols::analysis::InterfaceData::complex_total_energy
vector1< Real > protocols::analysis::InterfaceData::complexed_interface_score
Real protocols::analysis::InterfaceData::complexed_SASA
Real protocols::analysis::InterfaceData::crossterm_interface_energy
Real protocols::analysis::InterfaceData::crossterm_interface_energy_dSASA_ratio
Size protocols::analysis::InterfaceData::delta_unsat_hbonds
vector1<Real > protocols::analysis::InterfaceData::dG
Real protocols::analysis::InterfaceData::dG_dSASA_ratio
vector1< Real > protocols::analysis::InterfaceData::dhSASA
vector1< 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().

vector1< Real > protocols::analysis::InterfaceData::dhSASA_sc
vector1< Real > protocols::analysis::InterfaceData::dSASA
vector1< Real > protocols::analysis::InterfaceData::dSASA_sc
Real protocols::analysis::InterfaceData::gly_dG
Real protocols::analysis::InterfaceData::hbond_E_fraction
vector1< Size > protocols::analysis::InterfaceData::interface_nres
vector1< vector1< bool > > protocols::analysis::InterfaceData::interface_residues
vector1< Real > protocols::analysis::InterfaceData::interface_to_surface_fraction
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
Real protocols::analysis::InterfaceData::sc_value
vector1< Real > protocols::analysis::InterfaceData::separated_interface_score
Real protocols::analysis::InterfaceData::separated_SASA
vector1< Real > protocols::analysis::InterfaceData::separated_total_energy
vector1< Size > protocols::analysis::InterfaceData::ss_helix_nres
vector1< Size > protocols::analysis::InterfaceData::ss_loop_nres
vector1< Size > protocols::analysis::InterfaceData::ss_sheet_nres
Real protocols::analysis::InterfaceData::total_hb_E

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