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

#include <InterfaceAnalyzerMover.hh>

Public Attributes
utility::vector1< core::Size >	interface_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::Real >	dSASA
	Change in Solvent Accessible Surface Area upon complexion in each InterfaceRegion. More...

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: 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::Real >	dG
	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::Real >	complex_total_energy
	Total energy of the complex in each InterfaceRegion. More...

utility::vector1< core::Real >	separated_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::Real >	complexed_interface_score

utility::vector1< core::Real >	separated_interface_score

utility::vector1< core::Size >	aromatic_nres

utility::vector1< core::Real >	aromatic_dSASA_fraction

utility::vector1< core::Real >	aromatic_dG_fraction
	Aromatic contribution to dG in each InterfaceRegion. More...

utility::vector1< core::Size >	ss_helix_nres

utility::vector1< core::Size >	ss_loop_nres

utility::vector1< core::Size >	ss_sheet_nres

utility::vector1< core::Real >	interface_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

Aromatic contribution to dG in each InterfaceRegion.

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::init_data(), and protocols::features::InterfaceFeatures::report_interface_side_features().

utility::vector1< core::Real > protocols::analysis::InterfaceData::aromatic_dSASA_fraction

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::init_data(), and protocols::features::InterfaceFeatures::report_interface_side_features().

utility::vector1< core::Size > protocols::analysis::InterfaceData::aromatic_nres

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::init_data(), and protocols::features::InterfaceFeatures::report_interface_side_features().

core::Real protocols::analysis::InterfaceData::centroid_dG

Centroid_dG of interface.

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_centroid_dG(), protocols::analysis::InterfaceAnalyzerMover::get_centroid_dG(), protocols::analysis::InterfaceAnalyzerMover::init_data(), protocols::analysis::InterfaceAnalyzerMover::report_data(), and protocols::analysis::InterfaceAnalyzerMover::setup_score_data().

utility::vector1< core::Real > protocols::analysis::InterfaceData::complex_total_energy

Total energy of the complex in each InterfaceRegion.

Referenced by protocols::analysis::InterfaceAnalyzerMover::get_complex_energy(), protocols::analysis::InterfaceAnalyzerMover::init_data(), protocols::analysis::InterfaceAnalyzerMover::score_separated_chains(), and protocols::analysis::InterfaceAnalyzerMover::setup_score_data().

utility::vector1< core::Real > protocols::analysis::InterfaceData::complexed_interface_score

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::get_side1_score(), protocols::analysis::InterfaceAnalyzerMover::get_side2_score(), protocols::analysis::InterfaceAnalyzerMover::init_data(), protocols::features::InterfaceFeatures::report_interface_side_features(), and protocols::analysis::InterfaceAnalyzerMover::setup_score_data().

core::Real protocols::analysis::InterfaceData::complexed_SASA

Referenced by protocols::analysis::InterfaceAnalyzerMover::compute_separated_sasa(), protocols::analysis::InterfaceAnalyzerMover::get_complexed_sasa(), protocols::analysis::InterfaceAnalyzerMover::init_data(), and protocols::analysis::InterfaceAnalyzerMover::report_data().

core::Real protocols::analysis::InterfaceData::crossterm_interface_energy

Referenced by protocols::analysis::InterfaceAnalyzerMover::compute_interface_energy(), protocols::analysis::InterfaceAnalyzerMover::get_crossterm_interface_energy(), protocols::analysis::InterfaceAnalyzerMover::init_data(), protocols::analysis::InterfaceAnalyzerMover::report_data(), and protocols::analysis::InterfaceAnalyzerMover::setup_score_data().

core::Real protocols::analysis::InterfaceData::crossterm_interface_energy_dSASA_ratio

Referenced by protocols::analysis::InterfaceAnalyzerMover::compute_interface_energy(), protocols::analysis::InterfaceAnalyzerMover::get_crossterm_interface_energy_ratio(), protocols::analysis::InterfaceAnalyzerMover::init_data(), protocols::analysis::InterfaceAnalyzerMover::report_data(), and protocols::analysis::InterfaceAnalyzerMover::setup_score_data().

core::Size protocols::analysis::InterfaceData::delta_unsat_hbonds

Number of unsaturated hbonds in complex.

Referenced by protocols::analysis::InterfaceAnalyzerMover::compute_interface_delta_hbond_unsat(), protocols::analysis::InterfaceAnalyzerMover::get_interface_delta_hbond_unsat(), protocols::analysis::InterfaceAnalyzerMover::init_data(), protocols::analysis::InterfaceAnalyzerMover::report_data(), and protocols::analysis::InterfaceAnalyzerMover::setup_score_data().

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

Change in energy upon complexion in each InterfaceRegion.

core::Real protocols::analysis::InterfaceData::dG_dSASA_ratio

Referenced by protocols::analysis::InterfaceAnalyzerMover::compute_interface_energy(), protocols::analysis::InterfaceAnalyzerMover::get_separated_interface_energy_ratio(), protocols::analysis::InterfaceAnalyzerMover::init_data(), protocols::analysis::InterfaceAnalyzerMover::report_data(), and protocols::analysis::InterfaceAnalyzerMover::setup_score_data().

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

'Hydrophobic' dSASA

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::compute_separated_sasa(), protocols::analysis::InterfaceAnalyzerMover::init_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::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

Referenced by 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::dSASA

Change in Solvent Accessible Surface Area upon complexion in each InterfaceRegion.

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_dSASA(), protocols::analysis::InterfaceAnalyzerMover::compute_interface_energy(), protocols::analysis::InterfaceAnalyzerMover::get_interface_delta_sasa(), protocols::analysis::InterfaceAnalyzerMover::init_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::InterfaceData::dSASA_sc

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

core::Real protocols::analysis::InterfaceData::gly_dG

Referenced by protocols::analysis::InterfaceAnalyzerMover::get_gly_interface_energy(), protocols::analysis::InterfaceAnalyzerMover::init_data(), and protocols::analysis::InterfaceAnalyzerMover::mut_to_gly().

core::Real protocols::analysis::InterfaceData::hbond_E_fraction

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_hbond_sasaE(), and protocols::analysis::InterfaceAnalyzerMover::setup_score_data().

core::Size protocols::analysis::InterfaceData::interface_hbonds

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_hbond_sasaE(), protocols::analysis::InterfaceAnalyzerMover::init_data(), protocols::analysis::InterfaceAnalyzerMover::report_data(), and protocols::analysis::InterfaceAnalyzerMover::setup_score_data().

utility::vector1< core::Size > protocols::analysis::InterfaceData::interface_nres

Number of residues in each InterfaceRegion.

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

Boolean of interface residues [side1][2].

Referenced by protocols::analysis::InterfaceAnalyzerMover::init_data(), protocols::analysis::InterfaceAnalyzerMover::make_interface_set(), protocols::features::InterfaceFeatures::report_interface_residue_features(), and protocols::analysis::InterfaceAnalyzerMover::setup_task().

utility::vector1< core::Real > protocols::analysis::InterfaceData::interface_to_surface_fraction

Fraction of interface nres to total surface residues in separated pose for total, side1 and side2.

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_interface_to_surface_fraction(), protocols::analysis::InterfaceAnalyzerMover::init_data(), and protocols::features::InterfaceFeatures::report_interface_side_features().

core::Real protocols::analysis::InterfaceData::packstat

PackStat value of the interface.

Referenced by protocols::analysis::InterfaceAnalyzerMover::compute_interface_packstat(), protocols::analysis::InterfaceAnalyzerMover::get_interface_packstat(), protocols::analysis::InterfaceAnalyzerMover::init_data(), protocols::analysis::InterfaceAnalyzerMover::report_data(), and protocols::analysis::InterfaceAnalyzerMover::setup_score_data().

std::string protocols::analysis::InterfaceData::pymol_sel_hbond_unsat

Referenced by protocols::analysis::InterfaceAnalyzerMover::get_pymol_sel_hbond_unsat(), and protocols::analysis::InterfaceAnalyzerMover::print_pymol_selection_of_hbond_unsat().

std::string protocols::analysis::InterfaceData::pymol_sel_interface

pymol style selections

Referenced by protocols::analysis::InterfaceAnalyzerMover::get_pymol_sel_interface(), and protocols::analysis::InterfaceAnalyzerMover::print_pymol_selection_of_interface_residues().

std::string protocols::analysis::InterfaceData::pymol_sel_packing

Referenced by protocols::analysis::InterfaceAnalyzerMover::get_pymol_sel_packing(), and protocols::analysis::InterfaceAnalyzerMover::print_pymol_selection_of_packing().

core::Real protocols::analysis::InterfaceData::sc_value

Shape Complementarity value.

Referenced by protocols::analysis::InterfaceAnalyzerMover::compute_interface_sc(), protocols::analysis::InterfaceAnalyzerMover::init_data(), protocols::analysis::InterfaceAnalyzerMover::report_data(), and protocols::analysis::InterfaceAnalyzerMover::setup_score_data().

utility::vector1< core::Real > protocols::analysis::InterfaceData::separated_interface_score

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::init_data(), and protocols::features::InterfaceFeatures::report_interface_side_features().

core::Real protocols::analysis::InterfaceData::separated_SASA

Referenced by protocols::analysis::InterfaceAnalyzerMover::compute_separated_sasa(), and protocols::analysis::InterfaceAnalyzerMover::init_data().

utility::vector1< core::Real > protocols::analysis::InterfaceData::separated_total_energy

Total energy of the separated pose in each InterfaceRegion.

Referenced by protocols::analysis::InterfaceAnalyzerMover::init_data(), and protocols::analysis::InterfaceAnalyzerMover::score_separated_chains().

utility::vector1< core::Size > protocols::analysis::InterfaceData::ss_helix_nres

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::init_data(), and protocols::features::InterfaceFeatures::report_interface_side_features().

utility::vector1< core::Size > protocols::analysis::InterfaceData::ss_loop_nres

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::init_data(), and protocols::features::InterfaceFeatures::report_interface_side_features().

utility::vector1< core::Size > protocols::analysis::InterfaceData::ss_sheet_nres

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::init_data(), and protocols::features::InterfaceFeatures::report_interface_side_features().

core::Real protocols::analysis::InterfaceData::total_hb_E

Total energy of interface Hbonds.

Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_hbond_sasaE(), protocols::analysis::InterfaceAnalyzerMover::get_total_Hbond_E(), protocols::analysis::InterfaceAnalyzerMover::init_data(), and protocols::analysis::InterfaceAnalyzerMover::report_data().

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

src/protocols/analysis/InterfaceAnalyzerMover.hh

Public Attributes

Detailed Description

Member Data Documentation