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protocols::enzdes Namespace Reference

Namespaces

 enzutil
 

Classes

class  AddLigandMotifRotamersOperationCreator
 
class  AddOrRemoveMatchCsts
 A simple wrapper to get the functionality in EnzConstraintIO into mover format. More...
 
class  AddOrRemoveMatchCstsCreator
 
class  AddRigidBodyLigandConfsCreator
 
class  BackboneSampler
 
class  BackboneSamplerCreator
 
class  DesignVsNativeComparison
 class that holds a bunch of native poses and compares them More...
 
class  DetectProteinLigandInterfaceOperationCreator
 
class  EnzdesBaseProtocol
 
class  EnzdesFixBBProtocol
 
class  EnzdesFlexBBProtocol
 
class  EnzdesFlexibleRegion
 
class  EnzdesJobInputter
 
class  EnzdesJobInputterCreator
 
class  EnzdesJobOutputter
 for now this class only writes a different scorefile than the default one written by the FileJobOutputter. the structure output format is pdb SML Feb 4 2016 note. I moved most of PDBJobOutputter into an intermediate class wwPDBJobOutputter to share functions with mmCIFJobOutputter. This class is not being modified (doesn't appear to need it). Its use of dump_pdb forces that function to be protected rather than private. More...
 
class  EnzdesJobOutputterCreator
 
class  EnzdesConstraintReporter
 
class  PredesignPerturbMover
 
class  RepackLigandSiteWithoutLigandMover
 class that will identify the region around the ligand, remove it, and then do a repack. It can also calculate the following parameters: E diff after the repack, (in essence a crude delta G calc) rmsd of the repacked site after the repack and rmsd of catalytic residues More...
 
class  UpdateEnzdesHeaderMover
 mover that updates the enzdes pdb header, for use in cases where catalytic residues may be designed More...
 
class  PredesignPerturbMoverCreator
 
class  UpdateEnzdesHeaderMoverCreator
 
class  SetCatalyticResPackBehavior
 queries the pose cst cache for the catalytic residues, and sets the behavior for them as specified in the cstfile More...
 
class  DetectProteinLigandInterface
 Given a set of cut1/cut2/cut3/cut4 distance specifications, alter a packing task to set residues within alpha carbons within cut1 of a ligand (or within cut2 with beta carbons facing inwards) to redesign, and within cut3 (or cut4 facing inwards) to repack, and all others to fixed. If a resfile is provided, only do the detection for those residues set to AUTO in the resfile. More...
 
class  ProteinLigandInterfaceUpweighter
 Class to alter a packer task to speficially upweight the protein-ligand interaction energies. More...
 
class  AddRigidBodyLigandConfs
 
class  AddLigandMotifRotamers
 
class  DiffAtomSasaFilterCreator
 
class  EnzScoreFilterCreator
 
class  LigBurialFilterCreator
 
class  LigDSasaFilterCreator
 
class  LigInterfaceEnergyFilterCreator
 
class  RepackWithoutLigandFilterCreator
 
class  EnzdesScorefileFilterCreator
 
class  ResidueConformerFilterCreator
 
class  LigDSasaFilter
 
class  LigBurialFilter
 
class  LigInterfaceEnergyFilter
 
class  EnzScoreFilter
 
class  DiffAtomSasaFilter
 
class  RepackWithoutLigandFilter
 
struct  ValueEvaluator
 tiny helper struct for EnzdesScoreFileFilter More...
 
class  EnzdesScorefileFilter
 
class  ResidueConformerFilter
 filter that figures out which rotamer of a given rotamer lib is in the pose at apply time, and can be used to filter on it. supposed to be used for ligands, and for now only tested for them, but should also work with any other residue. can be used for example in specificity redesign, if one wants to divide up a bunch of designs according to the orientation in which they bind the ligand More...
 
class  EnzRepackMinimize
 
class  EnzRepackMinimizeCreator
 
class  ModifyStoredRBConfs
 virtual base class that has some common functionality More...
 
class  GenerateStoredRBConfs
 generates random rbconfs until a total of num_total_rbconfs_ are present in the cacheable observer. The diversifier is used to ensure that all newly generated confs are different. note: no scorefunction used More...
 
class  ApplyRandomStoredRBConf
 for every ligand that has additional stored rb conformations in the enzdes cacheable observer, the one currently in the pose gets exchanged with a random stored one More...
 
class  MinimizeStoredRBConfs
 rotamer trials/minimizes each of the ligand conformations stored in the enzdes cacheable observer and overwrites them with the minimized position. if the new, minimized position is too close to one that already exists, a random small perturbation is applied to ensure diversity note: only jump minimization More...
 
class  DiversifyStoredRBConfs
 uses a docking mover to diversiy the stored confs until they're all min_rms_ away from each other note: no scorefunction used here More...
 
class  PackRotamersMoverPartGreedy
 a mover that packs the side-chains around a given set of target residues in a greedy fashion, and then packs the rest using the sim annealer. More...
 
class  PackRotamersMoverPartGreedyCreator
 
class  ProteinLigandInterfaceUpweighterOperationCreator
 
class  RemoveLigandFilter
 
class  RemoveLigandFilterCreator
 
class  SecondaryMatchProtocol
 
class  PoseFoundResiduesCombination
 helper class to process and output the different found poses More...
 
class  SetCatalyticResPackBehaviorCreator
 

Typedefs

typedef utility::pointer::shared_ptr< DesignVsNativeComparisonDesignVsNativeComparisonOP
 
typedef utility::pointer::shared_ptr< EnzdesBaseProtocolEnzdesBaseProtocolOP
 
typedef utility::pointer::shared_ptr< EnzdesBaseProtocol const > EnzdesBaseProtocolCOP
 
typedef utility::pointer::weak_ptr< EnzdesBaseProtocolEnzdesBaseProtocolAP
 
typedef utility::pointer::weak_ptr< EnzdesBaseProtocol const > EnzdesBaseProtocolCAP
 
typedef utility::pointer::shared_ptr< EnzdesFixBBProtocolEnzdesFixBBProtocolOP
 
typedef utility::pointer::shared_ptr< EnzdesFlexBBProtocolEnzdesFlexBBProtocolOP
 
typedef utility::pointer::shared_ptr< EnzdesFlexBBProtocol const > EnzdesFlexBBProtocolCOP
 
typedef utility::pointer::weak_ptr< EnzdesFlexBBProtocol const > EnzdesFlexBBProtocolCAP
 
typedef utility::pointer::weak_ptr< EnzdesFlexBBProtocolEnzdesFlexBBProtocolAP
 
typedef utility::pointer::shared_ptr< EnzdesFlexibleRegionEnzdesFlexibleRegionOP
 
typedef utility::pointer::shared_ptr< EnzdesFlexibleRegion const > EnzdesFlexibleRegionCOP
 
typedef utility::pointer::shared_ptr< EnzdesJobInputterEnzdesJobInputterOP
 
typedef utility::pointer::shared_ptr< EnzdesJobInputter const > EnzdesJobInputterCOP
 
typedef utility::pointer::shared_ptr< EnzdesJobOutputterEnzdesJobOutputterOP
 
typedef utility::pointer::shared_ptr< PredesignPerturbMoverPredesignPerturbMoverOP
 
typedef utility::pointer::shared_ptr< SetCatalyticResPackBehaviorSetCatalyticResPackBehaviorOP
 
typedef utility::pointer::shared_ptr< SetCatalyticResPackBehavior const > SetCatalyticResPackBehaviorCOP
 
typedef utility::pointer::shared_ptr< DetectProteinLigandInterfaceDetectProteinLigandInterfaceOP
 
typedef utility::pointer::shared_ptr< DetectProteinLigandInterface const > DetectProteinLigandInterfaceCOP
 
typedef utility::pointer::weak_ptr< DetectProteinLigandInterfaceDetectProteinLigandInterfaceAP
 
typedef utility::pointer::weak_ptr< DetectProteinLigandInterface const > DetectProteinLigandInterfaceCAP
 
typedef utility::pointer::shared_ptr< ProteinLigandInterfaceUpweighterProteinLigandInterfaceUpweighterOP
 
typedef utility::pointer::shared_ptr< ProteinLigandInterfaceUpweighter const > ProteinLigandInterfaceUpweighterCOP
 
typedef utility::pointer::shared_ptr< AddRigidBodyLigandConfsAddRigidBodyLigandConfsOP
 
typedef utility::pointer::shared_ptr< AddRigidBodyLigandConfs const > AddRigidBodyLigandConfsCOP
 
typedef utility::pointer::shared_ptr< AddLigandMotifRotamersAddLigandMotifRotamersOP
 
typedef utility::pointer::shared_ptr< AddLigandMotifRotamers const > AddLigandMotifRotamersCOP
 
typedef utility::pointer::shared_ptr< EnzdesScorefileFilterEnzdesScorefileFilterOP
 
typedef utility::pointer::shared_ptr< EnzdesScorefileFilter const > EnzdesScorefileFilterCOP
 
typedef utility::pointer::shared_ptr< EnzRepackMinimizeEnzRepackMinimizeOP
 
typedef utility::pointer::shared_ptr< ModifyStoredRBConfsModifyStoredRBConfsOP
 
typedef utility::pointer::shared_ptr< ModifyStoredRBConfs const > ModifyStoredRBConfsCOP
 
typedef utility::pointer::shared_ptr< GenerateStoredRBConfsGenerateStoredRBConfsOP
 
typedef utility::pointer::shared_ptr< GenerateStoredRBConfs const > GenerateStoredRBConfsCOP
 
typedef utility::pointer::shared_ptr< ApplyRandomStoredRBConfApplyRandomStoredRBConfOP
 
typedef utility::pointer::shared_ptr< ApplyRandomStoredRBConf const > ApplyRandomStoredRBConfCOP
 
typedef utility::pointer::shared_ptr< MinimizeStoredRBConfsMinimizeStoredRBConfsOP
 
typedef utility::pointer::shared_ptr< MinimizeStoredRBConfs const > MinimizeStoredRBConfsCOP
 
typedef utility::pointer::shared_ptr< DiversifyStoredRBConfsDiversifyStoredRBConfsOP
 
typedef utility::pointer::shared_ptr< DiversifyStoredRBConfs const > DiversifyStoredRBConfsCOP
 
typedef utility::pointer::shared_ptr< RemoveLigandFilterRemoveLigandFilterOP
 
typedef utility::pointer::shared_ptr< SecondaryMatchProtocolSecondaryMatchProtocolOP
 
typedef utility::pointer::shared_ptr< SecondaryMatchProtocol const > SecondaryMatchProtocolCOP
 
typedef utility::pointer::weak_ptr< SecondaryMatchProtocol const > SecondaryMatchProtocolCAP
 
typedef utility::pointer::shared_ptr< PoseFoundResiduesCombinationPoseFoundResiduesCombinationOP
 

Enumerations

enum  CstAction { _VOID = 1 , ADD_NEW , ADD_PREGENERATED , REMOVE }
 

Functions

static basic::Tracer tr ("protocols.enzdes.AddorRemoveCsts")
 
static basic::Tracer TR ("protocols.enzdes.BackboneSampler")
 
static basic::Tracer tr ("protocols.enzdes.EnzdesBaseProtocol")
 
static basic::Tracer tr ("protocols.enzdes.EnzdesFixBBProtocol")
 
static basic::Tracer tr ("protocols.enzdes.EnzdesFlexBBProtocol")
 
static basic::Tracer mv_tr ("protocols.enzdes.PredesignPerturbMover")
 
static basic::Tracer tr ("protocols.enzdes.EnzdesTaskOperations")
 
static basic::Tracer tr ("protocols.enzdes.ModifyStoredLigandRBConfsMovers")
 
static basic::Tracer TR ("protocols.enzdes.PackRotamersMoverPartGreedy")
 
static basic::Tracer tr ("protocols.enzdes.SecondaryMatchProtocol")
 

Typedef Documentation

◆ AddLigandMotifRotamersCOP

typedef utility::pointer::shared_ptr< AddLigandMotifRotamers const > protocols::enzdes::AddLigandMotifRotamersCOP

◆ AddLigandMotifRotamersOP

◆ AddRigidBodyLigandConfsCOP

typedef utility::pointer::shared_ptr< AddRigidBodyLigandConfs const > protocols::enzdes::AddRigidBodyLigandConfsCOP

◆ AddRigidBodyLigandConfsOP

◆ ApplyRandomStoredRBConfCOP

typedef utility::pointer::shared_ptr< ApplyRandomStoredRBConf const > protocols::enzdes::ApplyRandomStoredRBConfCOP

◆ ApplyRandomStoredRBConfOP

◆ DesignVsNativeComparisonOP

◆ DetectProteinLigandInterfaceAP

◆ DetectProteinLigandInterfaceCAP

◆ DetectProteinLigandInterfaceCOP

◆ DetectProteinLigandInterfaceOP

◆ DiversifyStoredRBConfsCOP

typedef utility::pointer::shared_ptr< DiversifyStoredRBConfs const > protocols::enzdes::DiversifyStoredRBConfsCOP

◆ DiversifyStoredRBConfsOP

◆ EnzdesBaseProtocolAP

typedef utility::pointer::weak_ptr< EnzdesBaseProtocol > protocols::enzdes::EnzdesBaseProtocolAP

◆ EnzdesBaseProtocolCAP

typedef utility::pointer::weak_ptr< EnzdesBaseProtocol const > protocols::enzdes::EnzdesBaseProtocolCAP

◆ EnzdesBaseProtocolCOP

typedef utility::pointer::shared_ptr< EnzdesBaseProtocol const > protocols::enzdes::EnzdesBaseProtocolCOP

◆ EnzdesBaseProtocolOP

typedef utility::pointer::shared_ptr< EnzdesBaseProtocol > protocols::enzdes::EnzdesBaseProtocolOP

◆ EnzdesFixBBProtocolOP

typedef utility::pointer::shared_ptr< EnzdesFixBBProtocol > protocols::enzdes::EnzdesFixBBProtocolOP

◆ EnzdesFlexBBProtocolAP

typedef utility::pointer::weak_ptr< EnzdesFlexBBProtocol > protocols::enzdes::EnzdesFlexBBProtocolAP

◆ EnzdesFlexBBProtocolCAP

typedef utility::pointer::weak_ptr< EnzdesFlexBBProtocol const > protocols::enzdes::EnzdesFlexBBProtocolCAP

◆ EnzdesFlexBBProtocolCOP

typedef utility::pointer::shared_ptr< EnzdesFlexBBProtocol const > protocols::enzdes::EnzdesFlexBBProtocolCOP

◆ EnzdesFlexBBProtocolOP

typedef utility::pointer::shared_ptr< EnzdesFlexBBProtocol > protocols::enzdes::EnzdesFlexBBProtocolOP

◆ EnzdesFlexibleRegionCOP

typedef utility::pointer::shared_ptr< EnzdesFlexibleRegion const > protocols::enzdes::EnzdesFlexibleRegionCOP

◆ EnzdesFlexibleRegionOP

typedef utility::pointer::shared_ptr< EnzdesFlexibleRegion > protocols::enzdes::EnzdesFlexibleRegionOP

◆ EnzdesJobInputterCOP

typedef utility::pointer::shared_ptr< EnzdesJobInputter const > protocols::enzdes::EnzdesJobInputterCOP

◆ EnzdesJobInputterOP

typedef utility::pointer::shared_ptr< EnzdesJobInputter > protocols::enzdes::EnzdesJobInputterOP

◆ EnzdesJobOutputterOP

typedef utility::pointer::shared_ptr< EnzdesJobOutputter > protocols::enzdes::EnzdesJobOutputterOP

◆ EnzdesScorefileFilterCOP

typedef utility::pointer::shared_ptr< EnzdesScorefileFilter const > protocols::enzdes::EnzdesScorefileFilterCOP

◆ EnzdesScorefileFilterOP

typedef utility::pointer::shared_ptr< EnzdesScorefileFilter > protocols::enzdes::EnzdesScorefileFilterOP

◆ EnzRepackMinimizeOP

typedef utility::pointer::shared_ptr< EnzRepackMinimize > protocols::enzdes::EnzRepackMinimizeOP

◆ GenerateStoredRBConfsCOP

typedef utility::pointer::shared_ptr< GenerateStoredRBConfs const > protocols::enzdes::GenerateStoredRBConfsCOP

◆ GenerateStoredRBConfsOP

typedef utility::pointer::shared_ptr< GenerateStoredRBConfs > protocols::enzdes::GenerateStoredRBConfsOP

◆ MinimizeStoredRBConfsCOP

typedef utility::pointer::shared_ptr< MinimizeStoredRBConfs const > protocols::enzdes::MinimizeStoredRBConfsCOP

◆ MinimizeStoredRBConfsOP

typedef utility::pointer::shared_ptr< MinimizeStoredRBConfs > protocols::enzdes::MinimizeStoredRBConfsOP

◆ ModifyStoredRBConfsCOP

typedef utility::pointer::shared_ptr< ModifyStoredRBConfs const > protocols::enzdes::ModifyStoredRBConfsCOP

◆ ModifyStoredRBConfsOP

typedef utility::pointer::shared_ptr< ModifyStoredRBConfs > protocols::enzdes::ModifyStoredRBConfsOP

◆ PoseFoundResiduesCombinationOP

◆ PredesignPerturbMoverOP

typedef utility::pointer::shared_ptr< PredesignPerturbMover > protocols::enzdes::PredesignPerturbMoverOP

◆ ProteinLigandInterfaceUpweighterCOP

◆ ProteinLigandInterfaceUpweighterOP

◆ RemoveLigandFilterOP

typedef utility::pointer::shared_ptr< RemoveLigandFilter > protocols::enzdes::RemoveLigandFilterOP

◆ SecondaryMatchProtocolCAP

typedef utility::pointer::weak_ptr< SecondaryMatchProtocol const > protocols::enzdes::SecondaryMatchProtocolCAP

◆ SecondaryMatchProtocolCOP

typedef utility::pointer::shared_ptr< SecondaryMatchProtocol const > protocols::enzdes::SecondaryMatchProtocolCOP

◆ SecondaryMatchProtocolOP

◆ SetCatalyticResPackBehaviorCOP

◆ SetCatalyticResPackBehaviorOP

Enumeration Type Documentation

◆ CstAction

Enumerator
_VOID 
ADD_NEW 
ADD_PREGENERATED 
REMOVE 

Function Documentation

◆ mv_tr()

static basic::Tracer protocols::enzdes::mv_tr ( "protocols.enzdes.PredesignPerturbMover"  )
static

◆ tr() [1/7]

static basic::Tracer protocols::enzdes::tr ( "protocols.enzdes.AddorRemoveCsts"  )
static

Referenced by protocols::enzdes::SecondaryMatchProtocol::add_enz_cst_interaction_to_pose(), protocols::enzdes::AddOrRemoveMatchCsts::apply(), protocols::enzdes::EnzdesFixBBProtocol::apply(), protocols::enzdes::EnzdesFlexBBProtocol::apply(), protocols::enzdes::GenerateStoredRBConfs::apply(), protocols::enzdes::ApplyRandomStoredRBConf::apply(), protocols::enzdes::SecondaryMatchProtocol::apply(), protocols::enzdes::SetCatalyticResPackBehavior::apply(), protocols::enzdes::DetectProteinLigandInterface::apply(), protocols::enzdes::ProteinLigandInterfaceUpweighter::apply(), protocols::enzdes::EnzdesFlexBBProtocol::assemble_next_best_loop_combination(), protocols::enzdes::EnzdesBaseProtocol::create_enzdes_movemap(), protocols::enzdes::EnzdesFlexBBProtocol::determine_flexible_regions(), protocols::enzdes::SecondaryMatchProtocol::do_matching(), protocols::enzdes::EnzdesBaseProtocol::exchange_ligands_in_pose(), protocols::enzdes::SecondaryMatchProtocol::find_all_allowed_positions(), protocols::enzdes::DetectProteinLigandInterface::find_design_interface(), protocols::enzdes::DetectProteinLigandInterface::find_design_interface_arg_sweep(), protocols::enzdes::EnzdesFlexBBProtocol::generate_alc_ensemble_for_region(), protocols::enzdes::EnzdesFlexBBProtocol::generate_backrub_ensemble_for_region(), protocols::enzdes::EnzdesFlexBBProtocol::generate_ensemble_for_region(), protocols::enzdes::AddOrRemoveMatchCsts::get_const_EnzConstraintIO_for_cstfile(), protocols::enzdes::EnzdesFlexibleRegion::minimize_region(), protocols::enzdes::EnzdesFlexBBProtocol::modified_task(), protocols::enzdes::AddOrRemoveMatchCsts::parse_my_tag(), protocols::enzdes::EnzdesBaseProtocol::read_ligand_superposition_file(), protocols::enzdes::EnzdesFlexBBProtocol::recover_loops_from_file(), protocols::enzdes::SecondaryMatchProtocol::restype_possible_at_position(), protocols::enzdes::EnzdesFlexBBProtocol::setup_catalytic_residue_minimization_for_region(), protocols::enzdes::EnzdesBaseProtocol::setup_enzdes_constraints(), and protocols::enzdes::EnzdesFlexibleRegion::sort_ensemble_by_designability().

◆ TR() [1/2]

static basic::Tracer protocols::enzdes::TR ( "protocols.enzdes.BackboneSampler"  )
static

Referenced by protocols::enzdes::EnzRepackMinimize::apply(), protocols::enzdes::PackRotamersMoverPartGreedy::apply(), protocols::enzdes::LigDSasaFilter::apply(), protocols::enzdes::LigBurialFilter::apply(), protocols::enzdes::LigInterfaceEnergyFilter::apply(), protocols::enzdes::EnzScoreFilter::apply(), protocols::enzdes::DiffAtomSasaFilter::apply(), protocols::enzdes::EnzdesScorefileFilter::apply(), protocols::enzdes::ResidueConformerFilter::apply(), protocols::enzdes::BackboneSampler::apply(), protocols::enzdes::PackRotamersMoverPartGreedy::choose_n_best(), protocols::enzdes::LigDSasaFilter::compute(), protocols::enzdes::LigBurialFilter::compute(), protocols::enzdes::LigInterfaceEnergyFilter::compute(), protocols::enzdes::EnzScoreFilter::compute(), protocols::enzdes::DiffAtomSasaFilter::compute(), protocols::enzdes::RepackWithoutLigandFilter::compute(), protocols::enzdes::PackRotamersMoverPartGreedy::compute_designable_neighbors(), protocols::enzdes::EnzRepackMinimize::create_ptask(), protocols::enzdes::EnzRepackMinimize::ensure_scofx_cstfication(), protocols::enzdes::EnzdesJobInputter::EnzdesJobInputter(), protocols::enzdes::PackRotamersMoverPartGreedy::greedy_around(), protocols::enzdes::EnzdesScorefileFilter::initialize_value_evaluators_from_file(), protocols::enzdes::EnzRepackMinimize::minimize_in_stages(), protocols::enzdes::LigDSasaFilter::parse_my_tag(), protocols::enzdes::LigBurialFilter::parse_my_tag(), protocols::enzdes::EnzScoreFilter::parse_my_tag(), protocols::enzdes::DiffAtomSasaFilter::parse_my_tag(), protocols::enzdes::RepackWithoutLigandFilter::parse_my_tag(), protocols::enzdes::EnzRepackMinimize::parse_my_tag(), protocols::enzdes::EnzdesJobInputter::pose_from_job(), and protocols::enzdes::PackRotamersMoverPartGreedy::update_task_and_neighbors().

◆ tr() [2/7]

static basic::Tracer protocols::enzdes::tr ( "protocols.enzdes.EnzdesBaseProtocol"  )
static

◆ tr() [3/7]

static basic::Tracer protocols::enzdes::tr ( "protocols.enzdes.EnzdesFixBBProtocol"  )
static

◆ tr() [4/7]

static basic::Tracer protocols::enzdes::tr ( "protocols.enzdes.EnzdesFlexBBProtocol"  )
static

◆ tr() [5/7]

static basic::Tracer protocols::enzdes::tr ( "protocols.enzdes.EnzdesTaskOperations"  )
static

◆ tr() [6/7]

static basic::Tracer protocols::enzdes::tr ( "protocols.enzdes.ModifyStoredLigandRBConfsMovers"  )
static

◆ TR() [2/2]

static basic::Tracer protocols::enzdes::TR ( "protocols.enzdes.PackRotamersMoverPartGreedy"  )
static

◆ tr() [7/7]

static basic::Tracer protocols::enzdes::tr ( "protocols.enzdes.SecondaryMatchProtocol"  )
static