Rosetta
|
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 |
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 utility::pointer::shared_ptr< AddLigandMotifRotamers const > protocols::enzdes::AddLigandMotifRotamersCOP |
typedef utility::pointer::shared_ptr< AddLigandMotifRotamers > protocols::enzdes::AddLigandMotifRotamersOP |
typedef utility::pointer::shared_ptr< AddRigidBodyLigandConfs const > protocols::enzdes::AddRigidBodyLigandConfsCOP |
typedef utility::pointer::shared_ptr< AddRigidBodyLigandConfs > protocols::enzdes::AddRigidBodyLigandConfsOP |
typedef utility::pointer::shared_ptr< ApplyRandomStoredRBConf const > protocols::enzdes::ApplyRandomStoredRBConfCOP |
typedef utility::pointer::shared_ptr< ApplyRandomStoredRBConf > protocols::enzdes::ApplyRandomStoredRBConfOP |
typedef utility::pointer::shared_ptr< DesignVsNativeComparison > protocols::enzdes::DesignVsNativeComparisonOP |
typedef utility::pointer::weak_ptr< DetectProteinLigandInterface > protocols::enzdes::DetectProteinLigandInterfaceAP |
typedef utility::pointer::weak_ptr< DetectProteinLigandInterface const > protocols::enzdes::DetectProteinLigandInterfaceCAP |
typedef utility::pointer::shared_ptr< DetectProteinLigandInterface const > protocols::enzdes::DetectProteinLigandInterfaceCOP |
typedef utility::pointer::shared_ptr< DetectProteinLigandInterface > protocols::enzdes::DetectProteinLigandInterfaceOP |
typedef utility::pointer::shared_ptr< DiversifyStoredRBConfs const > protocols::enzdes::DiversifyStoredRBConfsCOP |
typedef utility::pointer::shared_ptr< DiversifyStoredRBConfs > protocols::enzdes::DiversifyStoredRBConfsOP |
typedef utility::pointer::weak_ptr< EnzdesBaseProtocol > protocols::enzdes::EnzdesBaseProtocolAP |
typedef utility::pointer::weak_ptr< EnzdesBaseProtocol const > protocols::enzdes::EnzdesBaseProtocolCAP |
typedef utility::pointer::shared_ptr< EnzdesBaseProtocol const > protocols::enzdes::EnzdesBaseProtocolCOP |
typedef utility::pointer::shared_ptr< EnzdesBaseProtocol > protocols::enzdes::EnzdesBaseProtocolOP |
typedef utility::pointer::shared_ptr< EnzdesFixBBProtocol > protocols::enzdes::EnzdesFixBBProtocolOP |
typedef utility::pointer::weak_ptr< EnzdesFlexBBProtocol > protocols::enzdes::EnzdesFlexBBProtocolAP |
typedef utility::pointer::weak_ptr< EnzdesFlexBBProtocol const > protocols::enzdes::EnzdesFlexBBProtocolCAP |
typedef utility::pointer::shared_ptr< EnzdesFlexBBProtocol const > protocols::enzdes::EnzdesFlexBBProtocolCOP |
typedef utility::pointer::shared_ptr< EnzdesFlexBBProtocol > protocols::enzdes::EnzdesFlexBBProtocolOP |
typedef utility::pointer::shared_ptr< EnzdesFlexibleRegion const > protocols::enzdes::EnzdesFlexibleRegionCOP |
typedef utility::pointer::shared_ptr< EnzdesFlexibleRegion > protocols::enzdes::EnzdesFlexibleRegionOP |
typedef utility::pointer::shared_ptr< EnzdesJobInputter const > protocols::enzdes::EnzdesJobInputterCOP |
typedef utility::pointer::shared_ptr< EnzdesJobInputter > protocols::enzdes::EnzdesJobInputterOP |
typedef utility::pointer::shared_ptr< EnzdesJobOutputter > protocols::enzdes::EnzdesJobOutputterOP |
typedef utility::pointer::shared_ptr< EnzdesScorefileFilter const > protocols::enzdes::EnzdesScorefileFilterCOP |
typedef utility::pointer::shared_ptr< EnzdesScorefileFilter > protocols::enzdes::EnzdesScorefileFilterOP |
typedef utility::pointer::shared_ptr< EnzRepackMinimize > protocols::enzdes::EnzRepackMinimizeOP |
typedef utility::pointer::shared_ptr< GenerateStoredRBConfs const > protocols::enzdes::GenerateStoredRBConfsCOP |
typedef utility::pointer::shared_ptr< GenerateStoredRBConfs > protocols::enzdes::GenerateStoredRBConfsOP |
typedef utility::pointer::shared_ptr< MinimizeStoredRBConfs const > protocols::enzdes::MinimizeStoredRBConfsCOP |
typedef utility::pointer::shared_ptr< MinimizeStoredRBConfs > protocols::enzdes::MinimizeStoredRBConfsOP |
typedef utility::pointer::shared_ptr< ModifyStoredRBConfs const > protocols::enzdes::ModifyStoredRBConfsCOP |
typedef utility::pointer::shared_ptr< ModifyStoredRBConfs > protocols::enzdes::ModifyStoredRBConfsOP |
typedef utility::pointer::shared_ptr< PoseFoundResiduesCombination > protocols::enzdes::PoseFoundResiduesCombinationOP |
typedef utility::pointer::shared_ptr< PredesignPerturbMover > protocols::enzdes::PredesignPerturbMoverOP |
typedef utility::pointer::shared_ptr< ProteinLigandInterfaceUpweighter const > protocols::enzdes::ProteinLigandInterfaceUpweighterCOP |
typedef utility::pointer::shared_ptr< ProteinLigandInterfaceUpweighter > protocols::enzdes::ProteinLigandInterfaceUpweighterOP |
typedef utility::pointer::shared_ptr< RemoveLigandFilter > protocols::enzdes::RemoveLigandFilterOP |
typedef utility::pointer::weak_ptr< SecondaryMatchProtocol const > protocols::enzdes::SecondaryMatchProtocolCAP |
typedef utility::pointer::shared_ptr< SecondaryMatchProtocol const > protocols::enzdes::SecondaryMatchProtocolCOP |
typedef utility::pointer::shared_ptr< SecondaryMatchProtocol > protocols::enzdes::SecondaryMatchProtocolOP |
typedef utility::pointer::shared_ptr< SetCatalyticResPackBehavior const > protocols::enzdes::SetCatalyticResPackBehaviorCOP |
typedef utility::pointer::shared_ptr< SetCatalyticResPackBehavior > protocols::enzdes::SetCatalyticResPackBehaviorOP |
|
static |
|
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().
|
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().
|
static |
|
static |
|
static |
|
static |
|
static |
|
static |
|
static |