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Rosetta Protocols
2014.35
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Rosetta Protocols
2014.35
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All interface data. Unless otherwise specified, they refer specifically to the interface. More...
#include <InterfaceAnalyzerMover.hh>
Public Attributes | |
| vector1< Size > | interface_nres |
| Number of residues in each InterfaceRegion. More... | |
| vector1< vector1< bool > > | interface_residues |
| Boolean of interface residues [side1][2]. More... | |
| vector1< Real > | dSASA |
| Change in Solvent Accessible Surface Area upon complexion in each InterfaceRegion. More... | |
| vector1< Real > | dSASA_sc |
| vector1< Real > | dhSASA |
| 'Hydrophobic' dSASA More... | |
| vector1< Real > | dhSASA_sc |
| vector1< 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... | |
| Real | complexed_SASA |
| Real | separated_SASA |
| vector1< Real > | dG |
| 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< Real > | complex_total_energy |
| Total energy of the complex in each InterfaceRegion. More... | |
| vector1< Real > | separated_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< Real > | complexed_interface_score |
| vector1< Real > | separated_interface_score |
| vector1< Size > | aromatic_nres |
| vector1< Real > | aromatic_dSASA_fraction |
| vector1< Real > | aromatic_dG_fraction |
| Aromatic contribution to dG in each InterfaceRegion. More... | |
| vector1< Size > | ss_helix_nres |
| vector1< Size > | ss_loop_nres |
| vector1< Size > | ss_sheet_nres |
| vector1< Real > | interface_to_surface_fraction |
| Fraction of interface nres to total surface residues in separated pose for total, side1 and side2. More... | |
All interface data. Unless otherwise specified, they refer specifically to the interface.
All vectors correspond to InterfaceRegion enums
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().
| Real protocols::analysis::InterfaceData::centroid_dG |
Total energy of the complex in each InterfaceRegion.
Referenced by protocols::analysis::InterfaceAnalyzerMover::get_complex_energy(), protocols::analysis::InterfaceAnalyzerMover::init_data(), protocols::analysis::InterfaceAnalyzerMover::report_data(), and protocols::analysis::InterfaceAnalyzerMover::score_separated_chains().
| 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 |
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(), and protocols::analysis::InterfaceAnalyzerMover::report_data().
Change in energy upon complexion in each InterfaceRegion.
Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_hbond_sasaE(), protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::compute_interface_energy(), protocols::analysis::InterfaceAnalyzerMover::get_interface_dG(), protocols::analysis::InterfaceAnalyzerMover::get_separated_interface_energy(), protocols::analysis::InterfaceAnalyzerMover::init_data(), protocols::analysis::InterfaceAnalyzerMover::report_data(), protocols::features::InterfaceFeatures::report_interface_side_features(), and protocols::analysis::InterfaceAnalyzerMover::score_separated_chains().
| Real protocols::analysis::InterfaceData::dG_dSASA_ratio |
'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(), and protocols::features::InterfaceFeatures::report_interface_side_features().
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().
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(), and protocols::features::InterfaceFeatures::report_interface_side_features().
| Real protocols::analysis::InterfaceData::gly_dG |
| Real protocols::analysis::InterfaceData::hbond_E_fraction |
Number of residues in each InterfaceRegion.
Referenced by protocols::analysis::InterfaceAnalyzerMover::calc_interface_to_surface_fraction(), protocols::analysis::InterfaceAnalyzerMover::calc_per_residue_and_regional_data(), protocols::analysis::InterfaceAnalyzerMover::get_num_interface_residues(), protocols::analysis::InterfaceAnalyzerMover::init_data(), protocols::analysis::InterfaceAnalyzerMover::make_interface_set(), protocols::analysis::InterfaceAnalyzerMover::report_data(), and protocols::features::InterfaceFeatures::report_interface_side_features().
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().
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().
| 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(), and protocols::analysis::InterfaceAnalyzerMover::report_data().
| std::string protocols::analysis::InterfaceData::pymol_sel_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 |
| Real protocols::analysis::InterfaceData::sc_value |
Shape Complementarity value.
Referenced by protocols::analysis::InterfaceAnalyzerMover::compute_interface_sc(), protocols::analysis::InterfaceAnalyzerMover::init_data(), and protocols::analysis::InterfaceAnalyzerMover::report_data().
| Real protocols::analysis::InterfaceData::separated_SASA |
Total energy of the separated pose in each InterfaceRegion.
Referenced by protocols::analysis::InterfaceAnalyzerMover::init_data(), and protocols::analysis::InterfaceAnalyzerMover::score_separated_chains().
| 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().
1.8.7