Rosetta
Classes | Variables
local Namespace Reference

Classes

struct  HbondInfo
 

Variables

basic::options::RealOptionKey const hsasa_residue_cutoff ("hsasa_residue_cutoff")
 
basic::options::BooleanOptionKey const zn_minimize ("zn_minimize")
 
basic::options::BooleanOptionKey const bb_min ("bb_min")
 
basic::options::BooleanOptionKey const zn_min_pack ("zn_min_pack")
 
basic::options::IntegerOptionKey const zn_min_pack_cycles ("zn_min_pack_cycles")
 
basic::options::RealOptionKey const zn_constraint_weight ("zn_constraint_weight")
 
basic::options::BooleanOptionKey const evaluate_coordinating_res_types ("evaluate_coordinating_res_types")
 
basic::options::BooleanOptionKey const evaluate_coordinating_res_energies ("evaluate_coordinating_res_energies")
 
basic::options::BooleanOptionKey const evaluate_zinc_geometry ("evaluate_zinc_geometry")
 
basic::options::BooleanOptionKey const evaluate_zinc_neighbors ("evaluate_zinc_neighbors")
 
basic::options::BooleanOptionKey const evaluate_ligand_sasa ("evaluate_ligand_sasa")
 
basic::options::BooleanOptionKey const evaluate_zinc_second_shell ("evaluate_zinc_second_shell")
 
basic::options::BooleanOptionKey const evaluate_mutations_native ("evaluate_mutations_native")
 
basic::options::FileOptionKey const evaluate_mutations_native_pdb ("evaluate_mutations_native_pdb")
 
basic::options::StringOptionKey const ligand_3_letter_code ("ligand_3_letter_code")
 
basic::options::IntegerOptionKey const zinc_resnum ("zinc_resnum")
 
basic::options::IntegerOptionKey const n_ligands ("n_ligands")
 
basic::options::IntegerOptionKey const num_iterations ("num_iterations")
 
basic::options::RealOptionKey const prob_br_move ("prob_br_move")
 
basic::options::BooleanOptionKey const add_ligand_constraints ("add_ligand_constraints")
 
basic::options::StringVectorOptionKey const ligand_cst_atoms ("ligand_cst_atoms")
 
basic::options::RealOptionKey const dist_cst_weight ("dist_cst_weight")
 
basic::options::RealOptionKey const dihedral_cst_weight ("dihedral_cst_weight")
 
basic::options::RealOptionKey const mc_temperature ("mc_temperature")
 
basic::options::FileOptionKey const heme_conformation ("heme_conformation")
 
basic::options::BooleanOptionKey const no_relax ("no_relax")
 
basic::options::IntegerOptionKey const num_trials ("num_trials")
 
basic::options::RealOptionKey const repacking_distance ("repacking_distance")
 
basic::options::IntegerOptionKey const nbr_residue ("local::nbr_residue")
 
basic::options::StringOptionKey const master ("local::master")
 
basic::options::IntegerOptionKey const surface_residue ("surface_residue")
 
basic::options::BooleanOptionKey const use_pdb_numbering ("use_pdb_numbering")
 
basic::options::IntegerOptionKey const chain1 ("local::chain1")
 
basic::options::IntegerOptionKey const chain2 ("local::chain2")
 
basic::options::BooleanOptionKey const AvNAPSA_positive ("AvNAPSA_positive")
 
basic::options::BooleanOptionKey const AvNAPSA_negative ("AvNAPSA_negative")
 
basic::options::BooleanOptionKey const target_net_charge_active ("target_net_charge_active")
 
basic::options::IntegerOptionKey const target_net_charge ("target_net_charge")
 
basic::options::IntegerOptionKey const surface_atom_cutoff ("surface_atom_cutoff")
 
basic::options::IntegerOptionKey const surface_residue_cutoff ("surface_residue_cutoff")
 
basic::options::BooleanOptionKey const include_arg ("include_arg")
 
basic::options::BooleanOptionKey const include_lys ("include_lys")
 
basic::options::BooleanOptionKey const include_asp ("include_asp")
 
basic::options::BooleanOptionKey const include_glu ("include_glu")
 
basic::options::RealOptionKey const refweight_arg ("refweight_arg")
 
basic::options::RealOptionKey const refweight_lys ("refweight_lys")
 
basic::options::RealOptionKey const refweight_asp ("refweight_asp")
 
basic::options::RealOptionKey const refweight_glu ("refweight_glu")
 
basic::options::BooleanOptionKey const dont_mutate_glyprocys ("dont_mutate_glyprocys")
 
basic::options::BooleanOptionKey const dont_mutate_correct_charge ("dont_mutate_correct_charge")
 
basic::options::BooleanOptionKey const dont_mutate_hbonded_sidechains ("dont_mutate_hbonded_sidechains")
 
basic::options::BooleanOptionKey const pre_packminpack ("pre_packminpack")
 
basic::options::IntegerOptionKey const nstruct ("nstruct")
 
basic::options::BooleanOptionKey const compare_residue_energies_all ("compare_residue_energies_all")
 
basic::options::BooleanOptionKey const compare_residue_energies_mut ("compare_residue_energies_mut")
 
basic::options::FileOptionKey const partner1 ("partner1")
 
basic::options::FileOptionKey const partner2 ("partner2")
 
basic::options::FileOptionKey const match_pdb ("match_pdb")
 
basic::options::IntegerOptionKey const partner2_residue ("partner2_residue")
 
basic::options::BooleanOptionKey const skip_sitegraft_repack ("skip_sitegraft_repack")
 
basic::options::RealOptionKey const atom_sasa_cutoff ("atom_sasa_cutoff")
 
basic::options::RealOptionKey const neighbor_distance_cutoff ("neighbor_distance_cutoff")
 
basic::options::IntegerOptionKey const window_width ("window_width")
 
basic::options::IntegerOptionKey const helix_length ("helix_length")
 
basic::options::StringOptionKey const reference_zinc_site ("reference_zinc_site")
 
basic::options::IntegerOptionKey const first_ref_his ("first_ref_his")
 
basic::options::IntegerOptionKey const ref_zinc ("ref_zinc")
 
basic::options::RealOptionKey const temperature ("temperature")
 
basic::options::IntegerOptionKey const n_moves ("n_moves")
 
basic::options::RealOptionKey const constraint_weight ("constraint_weight")
 
basic::options::RealOptionKey const max_angle ("max_angle")
 
basic::options::IntegerOptionKey const small_moves ("small_moves")
 
basic::options::IntegerOptionKey const shear_moves ("shear_moves")
 
basic::options::StringOptionKey const metal_type ("metal_type")
 
basic::options::RealOptionKey const metal_ligand_distance_cutoff ("metal_ligand_distance_cutoff")
 
basic::options::IntegerOptionKey const min_total_coord_atoms ("min_total_coord_atoms")
 
basic::options::IntegerOptionKey const min_local_coord_atoms ("min_local_coord_atoms")
 
basic::options::IntegerOptionKey const min_coord_res ("min_coord_res")
 
basic::options::IntegerOptionKey const max_res_span ("max_res_span")
 
basic::options::BooleanOptionKey const require_bordering_ss ("require_bordering_ss")
 
basic::options::IntegerOptionKey const max_loop_size ("max_loop_size")
 
basic::options::BooleanOptionKey const helices_only ("helices_only")
 
basic::options::BooleanOptionKey const strict_ss_changes ("strict_ss_changes")
 
basic::options::BooleanOptionKey const append_nonlocal_residues ("append_nonlocal_residues")
 
basic::options::StringOptionKey const allowed_elements ("allowed_elements")
 
basic::options::BooleanOptionKey const allow_his ("allow_his")
 
basic::options::BooleanOptionKey const allow_de ("allow_de")
 
basic::options::StringOptionKey const secstruct ("secstruct")
 
basic::options::RealOptionKey const sampling_range ("sampling_range")
 
basic::options::RealOptionKey const sampling_increment ("sampling_increment")
 
basic::options::StringOptionKey const output_name ("output_name")
 

Variable Documentation

◆ add_ligand_constraints

basic::options::BooleanOptionKey const local::add_ligand_constraints("add_ligand_constraints") ( "add_ligand_constraints"  )

Referenced by main().

◆ allow_de

basic::options::BooleanOptionKey const local::allow_de("allow_de") ( "allow_de"  )

◆ allow_his

basic::options::BooleanOptionKey const local::allow_his("allow_his") ( "allow_his"  )

◆ allowed_elements

basic::options::StringOptionKey const local::allowed_elements("allowed_elements") ( "allowed_elements"  )

◆ append_nonlocal_residues

basic::options::BooleanOptionKey const local::append_nonlocal_residues("append_nonlocal_residues") ( "append_nonlocal_residues"  )

◆ atom_sasa_cutoff

basic::options::RealOptionKey const local::atom_sasa_cutoff("atom_sasa_cutoff") ( "atom_sasa_cutoff"  )

◆ AvNAPSA_negative

basic::options::BooleanOptionKey const local::AvNAPSA_negative("AvNAPSA_negative") ( "AvNAPSA_negative"  )

Referenced by main().

◆ AvNAPSA_positive

basic::options::BooleanOptionKey const local::AvNAPSA_positive("AvNAPSA_positive") ( "AvNAPSA_positive"  )

Referenced by main().

◆ bb_min

basic::options::BooleanOptionKey const local::bb_min("bb_min") ( "bb_min"  )

Referenced by ZincMinimize::apply(), and main().

◆ chain1

basic::options::IntegerOptionKey const local::chain1("local::chain1") ( "local::chain1"  )

◆ chain2

basic::options::IntegerOptionKey const local::chain2("local::chain2") ( "local::chain2"  )

◆ compare_residue_energies_all

basic::options::BooleanOptionKey const local::compare_residue_energies_all("compare_residue_energies_all") ( "compare_residue_energies_all"  )

Referenced by main().

◆ compare_residue_energies_mut

basic::options::BooleanOptionKey const local::compare_residue_energies_mut("compare_residue_energies_mut") ( "compare_residue_energies_mut"  )

Referenced by main().

◆ constraint_weight

basic::options::RealOptionKey const local::constraint_weight("constraint_weight") ( "constraint_weight"  )

◆ dihedral_cst_weight

basic::options::RealOptionKey const local::dihedral_cst_weight("dihedral_cst_weight") ( "dihedral_cst_weight"  )

Referenced by main().

◆ dist_cst_weight

basic::options::RealOptionKey const local::dist_cst_weight("dist_cst_weight") ( "dist_cst_weight"  )

Referenced by main().

◆ dont_mutate_correct_charge

basic::options::BooleanOptionKey const local::dont_mutate_correct_charge("dont_mutate_correct_charge") ( "dont_mutate_correct_charge"  )

Referenced by main().

◆ dont_mutate_glyprocys

basic::options::BooleanOptionKey const local::dont_mutate_glyprocys("dont_mutate_glyprocys") ( "dont_mutate_glyprocys"  )

Referenced by main().

◆ dont_mutate_hbonded_sidechains

basic::options::BooleanOptionKey const local::dont_mutate_hbonded_sidechains("dont_mutate_hbonded_sidechains") ( "dont_mutate_hbonded_sidechains"  )

Referenced by main().

◆ evaluate_coordinating_res_energies

basic::options::BooleanOptionKey const local::evaluate_coordinating_res_energies("evaluate_coordinating_res_energies") ( "evaluate_coordinating_res_energies"  )

Referenced by ZincSiteEvaluator::apply(), and main().

◆ evaluate_coordinating_res_types

basic::options::BooleanOptionKey const local::evaluate_coordinating_res_types("evaluate_coordinating_res_types") ( "evaluate_coordinating_res_types"  )

Referenced by ZincSiteEvaluator::apply(), and main().

◆ evaluate_ligand_sasa

basic::options::BooleanOptionKey const local::evaluate_ligand_sasa("evaluate_ligand_sasa") ( "evaluate_ligand_sasa"  )

Referenced by ZincSiteEvaluator::apply(), and main().

◆ evaluate_mutations_native

basic::options::BooleanOptionKey const local::evaluate_mutations_native("evaluate_mutations_native") ( "evaluate_mutations_native"  )

Referenced by ZincSiteEvaluator::apply(), and main().

◆ evaluate_mutations_native_pdb

basic::options::FileOptionKey const local::evaluate_mutations_native_pdb("evaluate_mutations_native_pdb") ( "evaluate_mutations_native_pdb"  )

Referenced by ZincSiteEvaluator::apply(), and main().

◆ evaluate_zinc_geometry

basic::options::BooleanOptionKey const local::evaluate_zinc_geometry("evaluate_zinc_geometry") ( "evaluate_zinc_geometry"  )

Referenced by ZincSiteEvaluator::apply(), and main().

◆ evaluate_zinc_neighbors

basic::options::BooleanOptionKey const local::evaluate_zinc_neighbors("evaluate_zinc_neighbors") ( "evaluate_zinc_neighbors"  )

Referenced by ZincSiteEvaluator::apply(), and main().

◆ evaluate_zinc_second_shell

basic::options::BooleanOptionKey const local::evaluate_zinc_second_shell("evaluate_zinc_second_shell") ( "evaluate_zinc_second_shell"  )

Referenced by ZincSiteEvaluator::apply(), and main().

◆ first_ref_his

basic::options::IntegerOptionKey const local::first_ref_his("first_ref_his") ( "first_ref_his"  )

Referenced by main().

◆ helices_only

basic::options::BooleanOptionKey const local::helices_only("helices_only") ( "helices_only"  )

◆ helix_length

basic::options::IntegerOptionKey const local::helix_length("helix_length") ( "helix_length"  )

Referenced by main().

◆ heme_conformation

basic::options::FileOptionKey const local::heme_conformation("heme_conformation") ( "heme_conformation"  )

Referenced by HemeReplace::HemeReplace(), and main().

◆ hsasa_residue_cutoff

basic::options::RealOptionKey const local::hsasa_residue_cutoff("hsasa_residue_cutoff") ( "hsasa_residue_cutoff"  )

Referenced by main().

◆ include_arg

basic::options::BooleanOptionKey const local::include_arg("include_arg") ( "include_arg"  )

Referenced by main().

◆ include_asp

basic::options::BooleanOptionKey const local::include_asp("include_asp") ( "include_asp"  )

Referenced by main().

◆ include_glu

basic::options::BooleanOptionKey const local::include_glu("include_glu") ( "include_glu"  )

Referenced by main().

◆ include_lys

basic::options::BooleanOptionKey const local::include_lys("include_lys") ( "include_lys"  )

Referenced by main().

◆ ligand_3_letter_code

basic::options::StringOptionKey const local::ligand_3_letter_code("ligand_3_letter_code") ( "ligand_3_letter_code"  )

◆ ligand_cst_atoms

basic::options::StringVectorOptionKey const local::ligand_cst_atoms("ligand_cst_atoms") ( "ligand_cst_atoms"  )

Referenced by main().

◆ master

basic::options::StringOptionKey const local::master("local::master") ( "local::master"  )

Referenced by main().

◆ match_pdb

basic::options::FileOptionKey const local::match_pdb("match_pdb") ( "match_pdb"  )

Referenced by main().

◆ max_angle

basic::options::RealOptionKey const local::max_angle("max_angle") ( "max_angle"  )

◆ max_loop_size

basic::options::IntegerOptionKey const local::max_loop_size("max_loop_size") ( "max_loop_size"  )

◆ max_res_span

basic::options::IntegerOptionKey const local::max_res_span("max_res_span") ( "max_res_span"  )

◆ mc_temperature

basic::options::RealOptionKey const local::mc_temperature("mc_temperature") ( "mc_temperature"  )

◆ metal_ligand_distance_cutoff

basic::options::RealOptionKey const local::metal_ligand_distance_cutoff("metal_ligand_distance_cutoff") ( "metal_ligand_distance_cutoff"  )

◆ metal_type

basic::options::StringOptionKey const local::metal_type("metal_type") ( "metal_type"  )

◆ min_coord_res

basic::options::IntegerOptionKey const local::min_coord_res("min_coord_res") ( "min_coord_res"  )

◆ min_local_coord_atoms

basic::options::IntegerOptionKey const local::min_local_coord_atoms("min_local_coord_atoms") ( "min_local_coord_atoms"  )

◆ min_total_coord_atoms

basic::options::IntegerOptionKey const local::min_total_coord_atoms("min_total_coord_atoms") ( "min_total_coord_atoms"  )

◆ n_ligands

basic::options::IntegerOptionKey const local::n_ligands("n_ligands") ( "n_ligands"  )

◆ n_moves

basic::options::IntegerOptionKey const local::n_moves("n_moves") ( "n_moves"  )

Referenced by main().

◆ nbr_residue

basic::options::IntegerOptionKey const local::nbr_residue("local::nbr_residue") ( "local::nbr_residue"  )

Referenced by main().

◆ neighbor_distance_cutoff

basic::options::RealOptionKey const local::neighbor_distance_cutoff("neighbor_distance_cutoff") ( "neighbor_distance_cutoff"  )

◆ no_relax

basic::options::BooleanOptionKey const local::no_relax("no_relax") ( "no_relax"  )

Referenced by HemeReplace::apply(), and main().

◆ nstruct

basic::options::IntegerOptionKey const local::nstruct("nstruct") ( "nstruct"  )

◆ num_iterations

basic::options::IntegerOptionKey const local::num_iterations("num_iterations") ( "num_iterations"  )

◆ num_trials

basic::options::IntegerOptionKey const local::num_trials("num_trials") ( "num_trials"  )

◆ output_name

basic::options::StringOptionKey const local::output_name("output_name") ( "output_name"  )

◆ partner1

basic::options::FileOptionKey const local::partner1("partner1") ( "partner1"  )

Referenced by main().

◆ partner2

basic::options::FileOptionKey const local::partner2("partner2") ( "partner2"  )

Referenced by main().

◆ partner2_residue

basic::options::IntegerOptionKey const local::partner2_residue("partner2_residue") ( "partner2_residue"  )

Referenced by main().

◆ pre_packminpack

basic::options::BooleanOptionKey const local::pre_packminpack("pre_packminpack") ( "pre_packminpack"  )

Referenced by main().

◆ prob_br_move

basic::options::RealOptionKey const local::prob_br_move("prob_br_move") ( "prob_br_move"  )

◆ ref_zinc

basic::options::IntegerOptionKey const local::ref_zinc("ref_zinc") ( "ref_zinc"  )

Referenced by main().

◆ reference_zinc_site

basic::options::StringOptionKey const local::reference_zinc_site("reference_zinc_site") ( "reference_zinc_site"  )

Referenced by main().

◆ refweight_arg

basic::options::RealOptionKey const local::refweight_arg("refweight_arg") ( "refweight_arg"  )

Referenced by main().

◆ refweight_asp

basic::options::RealOptionKey const local::refweight_asp("refweight_asp") ( "refweight_asp"  )

Referenced by main().

◆ refweight_glu

basic::options::RealOptionKey const local::refweight_glu("refweight_glu") ( "refweight_glu"  )

Referenced by main().

◆ refweight_lys

basic::options::RealOptionKey const local::refweight_lys("refweight_lys") ( "refweight_lys"  )

Referenced by main().

◆ repacking_distance

basic::options::RealOptionKey const local::repacking_distance("repacking_distance") ( "repacking_distance"  )

◆ require_bordering_ss

basic::options::BooleanOptionKey const local::require_bordering_ss("require_bordering_ss") ( "require_bordering_ss"  )

◆ sampling_increment

basic::options::RealOptionKey const local::sampling_increment("sampling_increment") ( "sampling_increment"  )

◆ sampling_range

basic::options::RealOptionKey const local::sampling_range("sampling_range") ( "sampling_range"  )

◆ secstruct

basic::options::StringOptionKey const local::secstruct("secstruct") ( "secstruct"  )

◆ shear_moves

basic::options::IntegerOptionKey const local::shear_moves("shear_moves") ( "shear_moves"  )

Referenced by main().

◆ skip_sitegraft_repack

basic::options::BooleanOptionKey const local::skip_sitegraft_repack("skip_sitegraft_repack") ( "skip_sitegraft_repack"  )

Referenced by main().

◆ small_moves

basic::options::IntegerOptionKey const local::small_moves("small_moves") ( "small_moves"  )

Referenced by main().

◆ strict_ss_changes

basic::options::BooleanOptionKey const local::strict_ss_changes("strict_ss_changes") ( "strict_ss_changes"  )

◆ surface_atom_cutoff

basic::options::IntegerOptionKey const local::surface_atom_cutoff("surface_atom_cutoff") ( "surface_atom_cutoff"  )

Referenced by main().

◆ surface_residue

basic::options::IntegerOptionKey const local::surface_residue("surface_residue") ( "surface_residue"  )

Referenced by main().

◆ surface_residue_cutoff

basic::options::IntegerOptionKey const local::surface_residue_cutoff("surface_residue_cutoff") ( "surface_residue_cutoff"  )

Referenced by main().

◆ target_net_charge

basic::options::IntegerOptionKey const local::target_net_charge("target_net_charge") ( "target_net_charge"  )

Referenced by main().

◆ target_net_charge_active

basic::options::BooleanOptionKey const local::target_net_charge_active("target_net_charge_active") ( "target_net_charge_active"  )

Referenced by main().

◆ temperature

basic::options::RealOptionKey const local::temperature("temperature") ( "temperature"  )

◆ use_pdb_numbering

basic::options::BooleanOptionKey const local::use_pdb_numbering("use_pdb_numbering") ( "use_pdb_numbering"  )

Referenced by main().

◆ window_width

basic::options::IntegerOptionKey const local::window_width("window_width") ( "window_width"  )

Referenced by main().

◆ zinc_resnum

basic::options::IntegerOptionKey const local::zinc_resnum("zinc_resnum") ( "zinc_resnum"  )

◆ zn_constraint_weight

basic::options::RealOptionKey const local::zn_constraint_weight("zn_constraint_weight") ( "zn_constraint_weight"  )

◆ zn_min_pack

basic::options::BooleanOptionKey const local::zn_min_pack("zn_min_pack") ( "zn_min_pack"  )

Referenced by ZincMinimize::apply(), and main().

◆ zn_min_pack_cycles

basic::options::IntegerOptionKey const local::zn_min_pack_cycles("zn_min_pack_cycles") ( "zn_min_pack_cycles"  )

Referenced by main(), and ZincMinimize::zn_min_pack().

◆ zn_minimize

basic::options::BooleanOptionKey const local::zn_minimize("zn_minimize") ( "zn_minimize"  )

Referenced by ZincMinimize::apply(), and main().