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Functions
enzdes Namespace Reference

Functions

BooleanOptionKey const enzdes ("enzdes")
 
StringOptionKey const checkpoint ("enzdes:checkpoint")
 
BooleanOptionKey const enz_score ("enzdes:enz_score")
 
BooleanOptionKey const enz_repack ("enzdes:enz_repack")
 
BooleanOptionKey const cst_opt ("enzdes:cst_opt")
 
BooleanOptionKey const cst_predock ("enzdes:cst_predock")
 
RealOptionKey const trans_magnitude ("enzdes:trans_magnitude")
 
RealOptionKey const rot_magnitude ("enzdes:rot_magnitude")
 
RealOptionKey const dock_trials ("enzdes:dock_trials")
 
BooleanOptionKey const cst_min ("enzdes:cst_min")
 
BooleanOptionKey const cst_design ("enzdes:cst_design")
 
IntegerOptionKey const design_min_cycles ("enzdes:design_min_cycles")
 
BooleanOptionKey const make_consensus_mutations ("enzdes:make_consensus_mutations")
 
BooleanOptionKey const bb_min ("enzdes:bb_min")
 
RealOptionKey const bb_min_allowed_dev ("enzdes:bb_min_allowed_dev")
 
RealOptionKey const loop_bb_min_allowed_dev ("enzdes:loop_bb_min_allowed_dev")
 
RealOptionKey const minimize_ligand_torsions ("enzdes:minimize_ligand_torsions")
 
RealOptionKey const minimize_all_ligand_torsions ("enzdes:minimize_all_ligand_torsions")
 
BooleanOptionKey const chi_min ("enzdes:chi_min")
 
BooleanOptionKey const min_all_jumps ("enzdes:min_all_jumps")
 
BooleanOptionKey const cst_dock ("enzdes:cst_dock")
 
BooleanOptionKey const run_ligand_motifs ("enzdes:run_ligand_motifs")
 
BooleanOptionKey const enz_debug ("enzdes:enz_debug")
 
FileOptionKey const cstfile ("enzdes:cstfile")
 
FileOptionKey const enz_loops_file ("enzdes:enz_loops_file")
 
BooleanOptionKey const flexbb_protocol ("enzdes:flexbb_protocol")
 
BooleanOptionKey const remodel_protocol ("enzdes:remodel_protocol")
 
BooleanOptionKey const kic_loop_sampling ("enzdes:kic_loop_sampling")
 
StringOptionKey const dump_loop_samples ("enzdes:dump_loop_samples")
 
BooleanOptionKey const fix_catalytic_aa ("enzdes:fix_catalytic_aa")
 
IntegerOptionKey const additional_packing_ligand_rb_confs ("enzdes:additional_packing_ligand_rb_confs")
 
IntegerOptionKey const ex_catalytic_rot ("enzdes:ex_catalytic_rot")
 
IntegerOptionKey const single_loop_ensemble_size ("enzdes:single_loop_ensemble_size")
 
IntegerOptionKey const loop_generator_trials ("enzdes:loop_generator_trials")
 
BooleanOptionKey const no_catres_min_in_loopgen ("enzdes:no_catres_min_in_loopgen")
 
RealOptionKey const mc_kt_low ("enzdes:mc_kt_low")
 
RealOptionKey const mc_kt_high ("enzdes:mc_kt_high")
 
RealOptionKey const min_cacb_deviation ("enzdes:min_cacb_deviation")
 
RealOptionKey const max_bb_deviation ("enzdes:max_bb_deviation")
 
RealOptionKey const max_bb_deviation_from_startstruct ("enzdes:max_bb_deviation_from_startstruct")
 
IntegerOptionKey const remodel_trials ("enzdes:remodel_trials")
 
BooleanOptionKey const remodel_secmatch ("enzdes:remodel_secmatch")
 
BooleanOptionKey const dump_inverse_rotamers ("enzdes:dump_inverse_rotamers")
 
RealOptionKey const remodel_aggressiveness ("enzdes:remodel_aggressiveness")
 
RealOptionKey const favor_native_res ("enzdes:favor_native_res")
 
BooleanOptionKey const detect_design_interface ("enzdes:detect_design_interface")
 
BooleanOptionKey const include_catres_in_interface_detection ("enzdes:include_catres_in_interface_detection")
 
BooleanOptionKey const arg_sweep_interface ("enzdes:arg_sweep_interface")
 
RealOptionKey const arg_sweep_cutoff ("enzdes:arg_sweep_cutoff")
 
RealOptionKey const cut1 ("enzdes:cut1")
 
RealOptionKey const cut2 ("enzdes:cut2")
 
RealOptionKey const cut3 ("enzdes:cut3")
 
RealOptionKey const cut4 ("enzdes:cut4")
 
RealOptionKey const lig_packer_weight ("enzdes:lig_packer_weight")
 
BooleanOptionKey const no_unconstrained_repack ("enzdes:no_unconstrained_repack")
 
RealOptionKey const secmatch_Ecutoff ("enzdes:secmatch_Ecutoff")
 
FileOptionKey const change_lig ("enzdes:change_lig")
 
StringOptionKey const process_ligrot_separately ("enzdes:process_ligrot_separately")
 
BooleanOptionKey const start_from_random_rb_conf ("enzdes:start_from_random_rb_conf")
 
RealOptionKey const bb_bump_cutoff ("enzdes:bb_bump_cutoff")
 
RealOptionKey const sc_sc_bump_cutoff ("enzdes:sc_sc_bump_cutoff")
 
BooleanOptionKey const no_packstat_calculation ("enzdes:no_packstat_calculation")
 
StringOptionKey const compare_native ("enzdes:compare_native")
 
BooleanOptionKey const final_repack_without_ligand ("enzdes:final_repack_without_ligand")
 
BooleanOptionKey const dump_final_repack_without_ligand_pdb ("enzdes:dump_final_repack_without_ligand_pdb")
 
BooleanOptionKey const parser_read_cloud_pdb ("enzdes:parser_read_cloud_pdb")
 

Function Documentation

IntegerOptionKey const enzdes::additional_packing_ligand_rb_confs ( "enzdes:additional_packing_ligand_rb_confs"  )
RealOptionKey const enzdes::arg_sweep_cutoff ( "enzdes:arg_sweep_cutoff"  )
BooleanOptionKey const enzdes::arg_sweep_interface ( "enzdes:arg_sweep_interface"  )
RealOptionKey const enzdes::bb_bump_cutoff ( "enzdes:bb_bump_cutoff"  )
BooleanOptionKey const enzdes::bb_min ( "enzdes:bb_min"  )
RealOptionKey const enzdes::bb_min_allowed_dev ( "enzdes:bb_min_allowed_dev"  )
FileOptionKey const enzdes::change_lig ( "enzdes:change_lig"  )
StringOptionKey const enzdes::checkpoint ( "enzdes:checkpoint"  )
BooleanOptionKey const enzdes::chi_min ( "enzdes:chi_min"  )
StringOptionKey const enzdes::compare_native ( "enzdes:compare_native"  )
BooleanOptionKey const enzdes::cst_design ( "enzdes:cst_design"  )
BooleanOptionKey const enzdes::cst_dock ( "enzdes:cst_dock"  )
BooleanOptionKey const enzdes::cst_min ( "enzdes:cst_min"  )
BooleanOptionKey const enzdes::cst_opt ( "enzdes:cst_opt"  )
BooleanOptionKey const enzdes::cst_predock ( "enzdes:cst_predock"  )
FileOptionKey const enzdes::cstfile ( "enzdes:cstfile"  )
RealOptionKey const enzdes::cut1 ( "enzdes:cut1"  )
RealOptionKey const enzdes::cut2 ( "enzdes:cut2"  )
RealOptionKey const enzdes::cut3 ( "enzdes:cut3"  )
RealOptionKey const enzdes::cut4 ( "enzdes:cut4"  )
IntegerOptionKey const enzdes::design_min_cycles ( "enzdes:design_min_cycles"  )
BooleanOptionKey const enzdes::detect_design_interface ( "enzdes:detect_design_interface"  )
RealOptionKey const enzdes::dock_trials ( "enzdes:dock_trials"  )
BooleanOptionKey const enzdes::dump_final_repack_without_ligand_pdb ( "enzdes:dump_final_repack_without_ligand_pdb"  )
BooleanOptionKey const enzdes::dump_inverse_rotamers ( "enzdes:dump_inverse_rotamers"  )
StringOptionKey const enzdes::dump_loop_samples ( "enzdes:dump_loop_samples"  )
BooleanOptionKey const enzdes::enz_debug ( "enzdes:enz_debug"  )
FileOptionKey const enzdes::enz_loops_file ( "enzdes:enz_loops_file"  )
BooleanOptionKey const enzdes::enz_repack ( "enzdes:enz_repack"  )
BooleanOptionKey const enzdes::enz_score ( "enzdes:enz_score"  )
BooleanOptionKey const enzdes::enzdes ( "enzdes"  )
IntegerOptionKey const enzdes::ex_catalytic_rot ( "enzdes:ex_catalytic_rot"  )
RealOptionKey const enzdes::favor_native_res ( "enzdes:favor_native_res"  )
BooleanOptionKey const enzdes::final_repack_without_ligand ( "enzdes:final_repack_without_ligand"  )
BooleanOptionKey const enzdes::fix_catalytic_aa ( "enzdes:fix_catalytic_aa"  )
BooleanOptionKey const enzdes::flexbb_protocol ( "enzdes:flexbb_protocol"  )
BooleanOptionKey const enzdes::include_catres_in_interface_detection ( "enzdes:include_catres_in_interface_detection"  )
BooleanOptionKey const enzdes::kic_loop_sampling ( "enzdes:kic_loop_sampling"  )
RealOptionKey const enzdes::lig_packer_weight ( "enzdes:lig_packer_weight"  )
RealOptionKey const enzdes::loop_bb_min_allowed_dev ( "enzdes:loop_bb_min_allowed_dev"  )
IntegerOptionKey const enzdes::loop_generator_trials ( "enzdes:loop_generator_trials"  )
BooleanOptionKey const enzdes::make_consensus_mutations ( "enzdes:make_consensus_mutations"  )
RealOptionKey const enzdes::max_bb_deviation ( "enzdes:max_bb_deviation"  )
RealOptionKey const enzdes::max_bb_deviation_from_startstruct ( "enzdes:max_bb_deviation_from_startstruct"  )
RealOptionKey const enzdes::mc_kt_high ( "enzdes:mc_kt_high"  )
RealOptionKey const enzdes::mc_kt_low ( "enzdes:mc_kt_low"  )
BooleanOptionKey const enzdes::min_all_jumps ( "enzdes:min_all_jumps"  )
RealOptionKey const enzdes::min_cacb_deviation ( "enzdes:min_cacb_deviation"  )
RealOptionKey const enzdes::minimize_all_ligand_torsions ( "enzdes:minimize_all_ligand_torsions"  )
RealOptionKey const enzdes::minimize_ligand_torsions ( "enzdes:minimize_ligand_torsions"  )
BooleanOptionKey const enzdes::no_catres_min_in_loopgen ( "enzdes:no_catres_min_in_loopgen"  )
BooleanOptionKey const enzdes::no_packstat_calculation ( "enzdes:no_packstat_calculation"  )
BooleanOptionKey const enzdes::no_unconstrained_repack ( "enzdes:no_unconstrained_repack"  )
BooleanOptionKey const enzdes::parser_read_cloud_pdb ( "enzdes:parser_read_cloud_pdb"  )
StringOptionKey const enzdes::process_ligrot_separately ( "enzdes:process_ligrot_separately"  )
RealOptionKey const enzdes::remodel_aggressiveness ( "enzdes:remodel_aggressiveness"  )
BooleanOptionKey const enzdes::remodel_protocol ( "enzdes:remodel_protocol"  )
BooleanOptionKey const enzdes::remodel_secmatch ( "enzdes:remodel_secmatch"  )
IntegerOptionKey const enzdes::remodel_trials ( "enzdes:remodel_trials"  )
RealOptionKey const enzdes::rot_magnitude ( "enzdes:rot_magnitude"  )
BooleanOptionKey const enzdes::run_ligand_motifs ( "enzdes:run_ligand_motifs"  )
RealOptionKey const enzdes::sc_sc_bump_cutoff ( "enzdes:sc_sc_bump_cutoff"  )
RealOptionKey const enzdes::secmatch_Ecutoff ( "enzdes:secmatch_Ecutoff"  )
IntegerOptionKey const enzdes::single_loop_ensemble_size ( "enzdes:single_loop_ensemble_size"  )
BooleanOptionKey const enzdes::start_from_random_rb_conf ( "enzdes:start_from_random_rb_conf"  )
RealOptionKey const enzdes::trans_magnitude ( "enzdes:trans_magnitude"  )