Rosetta
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Classes | |
class | AddChainBreak |
a mover that sets a chainbreak in a specified position More... | |
class | AddChainBreakCreator |
class | AddSidechainConstraintsToHotspots |
class | AddSidechainConstraintsToHotspotsCreator |
class | BackrubDDMover |
class | BackrubDDMoverCreator |
class | BestHotspotCstMover |
remove all HotspotCst's from the pose except the best X More... | |
class | BestHotspotCstMoverCreator |
class | BuildAlaPose |
designs alanine residues in place of the residue identities at the interface. Retains interface glycines and prolines. More... | |
class | BuildAlaPoseCreator |
class | DesignMinimizeHbonds |
used to design a protein to hbond preferentially to a set of target residues on the partner. Hbonds involving backbone or sidechain on the target can be counted, and whether to design donors or acceptors can also be defined. More... | |
class | DesignMinimizeHbondsCreator |
class | DisulfideMover |
class | DisulfideMoverCreator |
class | DockAndRetrieveSidechains |
class | DockAndRetrieveSidechainsCreator |
class | DockWithHotspotMover |
A mover to mutate a single residue. More... | |
class | DockWithHotspotMoverCreator |
class | FavorNativeResiduePreCycle |
class | FavorNativeResiduePreCycleCreator |
class | FavorNonNativeResiduePreCycle |
class | FavorNonNativeResiduePreCycleCreator |
class | HotspotDisjointedFoldTreeMover |
class | HotspotDisjointedFoldTreeMoverCreator |
class | HotspotHasherMover |
class | HotspotHasherMoverCreator |
class | InterfaceRecapitulationMover |
a pure virtual base class for movers which redesign and repack the interface More... | |
class | InterfaceRecapitulationMoverCreator |
class | LoopFinder |
class | LoopFinderCreator |
class | LoopLengthChange |
designs alanine residues in place of the residue identities at the interface. Retains interface glycines and prolines. More... | |
class | LoopLengthChangeCreator |
class | LoopMoverFromCommandLine |
class | LoopMoverFromCommandLineCreator |
class | LoopOver |
essentially the same as the WhileMover but allows parsing and cloning. Will be removed at a future point. This should now be incorporated into WhileMover More... | |
class | LoopOverCreator |
class | LoopRemodel |
class | LoopRemodelCreator |
class | MapHotspot |
class | MapHotspotCreator |
class | PatchdockTransform |
wrapper around protocols::protein_interface_design::PatchdockReader class. That class is derived from JobInputter and handles input situations that involve patchdock output files. Here, we provide an entry point for a patchdock transformation within the RosettaScripts trajectory. More... | |
class | PatchdockTransformCreator |
class | PeptideStapleDesignMover |
Introduces a peptide staple (ala G. Verdine) to the pose. More... | |
class | PeptideStapleDesignMoverCreator |
class | PlacementAuctionMover |
class | PlacementAuctionMoverCreator |
class | PlacementMinimizationMover |
a simple rb-minimization in a bb-stub constraint biased forcefield. Note that this mover is dependent on a placement mover for setting its stubsets More... | |
class | PlacementMinimizationMoverCreator |
class | PlaceOnLoop |
class | PlaceOnLoopCreator |
class | PlaceSimultaneouslyMover |
choose a stub based on mc sampling, and place it on the pose. Iterates over stubs until one matches criteria. More... | |
class | PlaceSimultaneouslyMoverCreator |
class | CoordinateConstraintStack |
class | PlaceStubMover |
choose a stub based on mc sampling, and place it on the pose. Iterates over stubs until one matches criteria. More... | |
class | PlaceStubMoverCreator |
class | PrepackMover |
class | PrepackMoverCreator |
class | ProteinInterfaceMultiStateDesignMover |
wraps protein-interface specific considerations around the general multistate design / genetic algorithm framework More... | |
class | ProteinInterfaceMultiStateDesignMoverCreator |
class | RandomMutation |
designs alanine residues in place of the residue identities at the interface. Retains interface glycines and prolines. More... | |
class | RandomMutationCreator |
class | RepackMinimize |
One round of design/repacking followed by interface sc/bb and rigid-body minimization. More... | |
class | RepackMinimizeCreator |
class | SaveAndRetrieveSidechains |
saves a pose and reapplies its sequence and rotamers at a later stage. The constructor saves the initial pose, and then any calls to apply replace the residues on the input pose with that saved pose. Notice, that only ALA positions will be replaced, so this is meant to work strictly along with BuildAlaPose moves. This way, if in the design process an interface residue is designed, that will not be reverted to w/t More... | |
class | SaveAndRetrieveSidechainsCreator |
class | SecretionOptimizationMover |
class | SecretionOptimizationMoverCreator |
class | SetAtomTree |
a mover that sets a user-defined atom tree More... | |
class | SetAtomTreeCreator |
class | SetTemperatureFactor |
Set the temperature (b-)factor column in the PDB according to som filter's value. The filter needs to be ResId-compatible, i.e. to report values on a per-residue basis. More... | |
class | SetTemperatureFactorCreator |
class | SetupHotspotConstraintsLoopsMover |
class | SetupHotspotConstraintsLoopsMoverCreator |
class | SetupHotspotConstraintsMover |
class | SetupHotspotConstraintsMoverCreator |
class | ShoveResidueMover |
class | ShoveResidueMoverCreator |
class | SpinMover |
class | SpinMoverCreator |
class | SubroutineMover |
class | SubroutineMoverCreator |
class | TaskAwareCsts |
applies csts (currently only coordinate csts) to every designable position in pose according to taskoperations More... | |
class | TaskAwareCstsCreator |
class | TopologyBrokerMover |
designs alanine residues in place of the residue identities at the interface. Retains interface glycines and prolines. More... | |
class | TopologyBrokerMoverCreator |
class | TryRotamers |
class | TryRotamersCreator |
struct | VLBInstruction |
class | VLB |
user interface for YAB's Variable Length Build. More... | |
class | VLBCreator |
Typedefs | |
using | Real = core::Real |
using | Pose = core::pose::Pose |
typedef utility::pointer::shared_ptr< BuildAlaPose > | BuildAlaPoseOP |
typedef utility::pointer::shared_ptr< BuildAlaPose const > | BuildAlaPoseCOP |
typedef utility::pointer::shared_ptr< DockWithHotspotMover > | DockWithHotspotMoverOP |
typedef utility::pointer::shared_ptr< DockWithHotspotMover const > | DockWithHotspotMoverCOP |
typedef utility::pointer::shared_ptr< LoopLengthChange > | LoopLengthChangeOP |
typedef utility::pointer::shared_ptr< LoopLengthChange const > | LoopLengthChangeCOP |
typedef utility::pointer::shared_ptr< LoopMoverFromCommandLine > | LoopMoverFromCommandLineOP |
typedef utility::pointer::shared_ptr< LoopMoverFromCommandLine const > | LoopMoverFromCommandLineCOP |
typedef utility::pointer::shared_ptr< LoopRemodel > | LoopRemodelOP |
typedef utility::pointer::shared_ptr< LoopRemodel const > | LoopRemodelCOP |
typedef utility::pointer::shared_ptr< PatchdockTransform > | PatchdockTransformOP |
typedef utility::pointer::shared_ptr< PatchdockTransform const > | PatchdockTransformCOP |
typedef utility::pointer::shared_ptr< PlacementAuctionMover > | PlacementAuctionMoverOP |
typedef utility::pointer::shared_ptr< PlacementAuctionMover const > | PlacementAuctionMoverCOP |
typedef utility::pointer::shared_ptr< PlacementMinimizationMover > | PlacementMinimizationMoverOP |
typedef utility::pointer::shared_ptr< PlacementMinimizationMover const > | PlacementMinimizationMoverCOP |
typedef utility::pointer::shared_ptr< PlaceOnLoop > | PlaceOnLoopOP |
typedef utility::pointer::shared_ptr< PlaceOnLoop const > | PlaceOnLoopCOP |
typedef utility::pointer::shared_ptr< PlaceStubMover > | PlaceStubMoverOP |
typedef utility::pointer::shared_ptr< PlaceStubMover const > | PlaceStubMoverCOP |
typedef utility::pointer::shared_ptr< CoordinateConstraintStack > | CoordinateConstraintStackOP |
typedef utility::pointer::shared_ptr< RandomMutation > | RandomMutationOP |
typedef utility::pointer::shared_ptr< RandomMutation const > | RandomMutationCOP |
typedef utility::pointer::shared_ptr< SaveAndRetrieveSidechains > | SaveAndRetrieveSidechainsOP |
typedef utility::pointer::shared_ptr< SaveAndRetrieveSidechains const > | SaveAndRetrieveSidechainsCOP |
typedef utility::pointer::shared_ptr< SecretionOptimizationMover > | SecretionOptimizationMoverOP |
typedef utility::pointer::shared_ptr< SecretionOptimizationMover const > | SecretionOptimizationMoverCOP |
typedef utility::pointer::shared_ptr< SetTemperatureFactor > | SetTemperatureFactorOP |
typedef utility::pointer::shared_ptr< SetTemperatureFactor const > | SetTemperatureFactorCOP |
typedef utility::pointer::shared_ptr< SetupHotspotConstraintsLoopsMover > | SetupHotspotConstraintsLoopsMoverOP |
typedef utility::pointer::shared_ptr< SetupHotspotConstraintsLoopsMover const > | SetupHotspotConstraintsLoopsMoverCOP |
typedef utility::pointer::shared_ptr< SetupHotspotConstraintsMover > | SetupHotspotConstraintsMoverOP |
typedef utility::pointer::shared_ptr< SetupHotspotConstraintsMover const > | SetupHotspotConstraintsMoverCOP |
typedef utility::pointer::shared_ptr< SubroutineMover > | SubroutineMoverOP |
typedef utility::pointer::shared_ptr< SubroutineMover const > | SubroutineMoverCOP |
typedef utility::pointer::shared_ptr< TaskAwareCsts > | TaskAwareCstsOP |
typedef utility::pointer::shared_ptr< TaskAwareCsts const > | TaskAwareCstsCOP |
typedef utility::pointer::shared_ptr< TopologyBrokerMover > | TopologyBrokerMoverOP |
typedef utility::pointer::shared_ptr< TopologyBrokerMover const > | TopologyBrokerMoverCOP |
Enumerations | |
enum class | VLBInstructionType { Bridge , ConnectRight , GrowLeft , GrowRight , SegmentInsert , SegmentRebuild , SegmentSwap } |
Functions | |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.AddChainBreak") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.AddSidechainConstraintsToHotspots") |
static basic::Tracer | TR_cst ("protocols.protein_interface_design.movers.AddSidechainConstraintsToHotspots_csts") |
static basic::Tracer | TR ("protocols.protein_interface_design.BackrubDDMover") |
std::string | subtag_for_backrubdd (std::string const &subtag) |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.BestHotspotCstMover") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.BuildAlaPose") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.DesignMinimizeHbonds") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.DisulfideMover") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.DockAndRetrieveSidechains") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.DockWithHotspotMover") |
std::string | dock_with_hotspot_subtag_naming_func (std::string const &foo) |
std::string | dock_with_hotspot_subsubtag_naming_func (std::string const &foo) |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.FavorNativeResiduePreCycle") |
static basic::Tracer | favor_nonnative_residue_tracer ("protocols.protein_interface_design.movers.FavorNonNativeResiduePreCycle") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.HotspotDisjointedFoldTreeMover") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.HotspotHasherMover") |
std::string | subtag_for_hotspothasher (std::string const &tag) |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.LoopFinder") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.LoopLengthChange") |
static basic::Tracer | TR ("protocols.moves.LoopRemodelFromCommandLine") |
static basic::Tracer | TR_report ("protocols.moves.LoopRemodelFromCommandLine.REPORT") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.LoopOver") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.LoopRemodel") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.MapHotspot") |
void | copy_hotspot_to_pose (core::pose::Pose const &src, core::pose::Pose &dest, core::Size const src_resi, core::chemical::ResidueType const &restype, core::Size const jump) |
std::string | jumpfunc (std::string const &manglee) |
std::string | jumpsfunc (std::string const &manglee) |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.PatchdockTransform") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.PeptideStapleDesignMover") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.PlaceOnLoop") |
std::string | PlaceSimultaneously_subelement_mangler (std::string const &element) |
std::string | PlaceSimultaneously_StubMinimize_subelement_mangler (std::string const &element) |
std::string | PlaceSimultaneously_DesignMovers_subelement_mangler (std::string const &element) |
std::string | PlaceSimultaneously_NotifyMovers_subelement_mangler (std::string const &element) |
std::string | PlaceSimultaneously_StubSets_subelement_mangler (std::string const &element) |
std::string | PlaceStub_subelement_mangler (std::string const &element) |
std::string | PlaceStub_StubMinimize_subelement_mangler (std::string const &element) |
std::string | PlaceStub_DesignMovers_subelement_mangler (std::string const &element) |
std::string | PlaceStub_NotifyMovers_subelement_mangler (std::string const &element) |
bool | test_res_res_aln (core::conformation::Residue const &res1, core::conformation::Residue const &res2, core::Real &C_N_angle, core::Real &CB_CA_angle) |
core::scoring::constraints::ConstraintCOPs | add_coordinate_constraints (pose::Pose &pose, core::Size const resnum, core::conformation::Residue const &rsd_i, core::scoring::func::HarmonicFuncOP coord_cst_func, core::id::AtomID const &anchor_atom) |
core::Size | find_nearest_residue_to_coord (core::pose::Pose const &pose, numeric::xyzVector< core::Real > const &coord, core::Size const host_chain) |
find the nearest residue to a coordinate More... | |
std::string | nearest_atom_for_constraint (core::conformation::Residue const &residue) |
core::scoring::constraints::ConstraintCOPs | add_coordinate_constraints (pose::Pose &pose, core::conformation::Residue const &source, core::Size const host_chain, core::Size const resnum, core::Real const coord_sdev, core::scoring::func::HarmonicFuncOP &coord_cst_func) |
void | generate_taskfactory_and_add_task_awareness (utility::tag::TagCOP tag, basic::datacache::DataMap &data, core::pack::task::TaskFactoryOP &task_factory) |
core::scoring::ScoreFunctionOP | make_stub_scorefxn () |
std::string | legolas_what_do_your_elf_eyes_see (std::string const &foo) |
void | add_subelement_for_parse_stub_sets (utility::tag::XMLSchemaSimpleSubelementList &ssl, utility::tag::XMLSchemaDefinition &xsd) |
utility::vector1< std::pair< protocols::hotspot_hashing::HotspotStubSetOP, std::pair< protocols::hotspot_hashing::HotspotStubOP, core::Size > > > | parse_stub_sets (utility::tag::TagCOP tag, basic::datacache::DataMap data) |
a utility function for parsing stubset information from a tag You will need to call finalize_stub_sets() with the reference pose prior to using them. More... | |
void | finalize_stub_set (protocols::hotspot_hashing::HotspotStubSetOP stubset, core::pose::Pose const &pose, core::Size const host_chain) |
Update a stubset with the reference pose information. More... | |
void | finalize_stub_sets (utility::vector1< std::pair< protocols::hotspot_hashing::HotspotStubSetOP, std::pair< protocols::hotspot_hashing::HotspotStubOP, core::Size > > > &stubsets, core::pose::Pose const &refpose, core::Size const host_chain) |
Update the stubsets created with parse_stub_sets with the reference pose information. More... | |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.PrepackMover") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.ProteinInterfaceMultiStateDesignMover", t_info) |
void | part_complex (core::pose::PoseOP pose, core::Size const rb_jump) |
void | unfold_complex (core::pose::PoseOP pose) |
std::string | subtag_for_msd (std::string const &name) |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.RandomMutation") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.RepackMinimize") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.SaveAndRetrieveSidechains") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.SecretionOptimizationMover") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.SetAtomTree") |
std::string | connect_from ("") |
std::string | connect_to ("") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.SetTemperatureFactor") |
static basic::Tracer | tr ("protocols.protein_interface_design.movers.SetupHotspotConstraintsLoopsMover") |
std::string | subtag_for_SetupHotspotConstraintsLoopsMover (std::string const &foo) |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.SetupHotspotConstraintsMover") |
std::string | subtag_for_SetupHotspotConstraintsMover (std::string const &foo) |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.ShoveResidueMover") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.SpinMover") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.TaskAwareCsts") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.TopologyBrokerMover") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.TryRotamers") |
static basic::Tracer | TR ("protocols.protein_interface_design.movers.VLB") |
std::string | mangled_name_for_VLB (std::string const &foo) |
Variables | |
core::Size | anchor_num = 0 |
typedef utility::pointer::shared_ptr< BuildAlaPose const > protocols::protein_interface_design::movers::BuildAlaPoseCOP |
typedef utility::pointer::shared_ptr< BuildAlaPose > protocols::protein_interface_design::movers::BuildAlaPoseOP |
typedef utility::pointer::shared_ptr< CoordinateConstraintStack > protocols::protein_interface_design::movers::CoordinateConstraintStackOP |
typedef utility::pointer::shared_ptr< DockWithHotspotMover const > protocols::protein_interface_design::movers::DockWithHotspotMoverCOP |
typedef utility::pointer::shared_ptr< DockWithHotspotMover > protocols::protein_interface_design::movers::DockWithHotspotMoverOP |
typedef utility::pointer::shared_ptr< LoopLengthChange const > protocols::protein_interface_design::movers::LoopLengthChangeCOP |
typedef utility::pointer::shared_ptr< LoopLengthChange > protocols::protein_interface_design::movers::LoopLengthChangeOP |
typedef utility::pointer::shared_ptr< LoopMoverFromCommandLine const > protocols::protein_interface_design::movers::LoopMoverFromCommandLineCOP |
typedef utility::pointer::shared_ptr< LoopMoverFromCommandLine > protocols::protein_interface_design::movers::LoopMoverFromCommandLineOP |
typedef utility::pointer::shared_ptr< LoopRemodel const > protocols::protein_interface_design::movers::LoopRemodelCOP |
typedef utility::pointer::shared_ptr< LoopRemodel > protocols::protein_interface_design::movers::LoopRemodelOP |
typedef utility::pointer::shared_ptr< PatchdockTransform const > protocols::protein_interface_design::movers::PatchdockTransformCOP |
typedef utility::pointer::shared_ptr< PatchdockTransform > protocols::protein_interface_design::movers::PatchdockTransformOP |
typedef utility::pointer::shared_ptr< PlacementAuctionMover const > protocols::protein_interface_design::movers::PlacementAuctionMoverCOP |
typedef utility::pointer::shared_ptr< PlacementAuctionMover > protocols::protein_interface_design::movers::PlacementAuctionMoverOP |
typedef utility::pointer::shared_ptr< PlacementMinimizationMover const > protocols::protein_interface_design::movers::PlacementMinimizationMoverCOP |
typedef utility::pointer::shared_ptr< PlacementMinimizationMover > protocols::protein_interface_design::movers::PlacementMinimizationMoverOP |
typedef utility::pointer::shared_ptr< PlaceOnLoop const > protocols::protein_interface_design::movers::PlaceOnLoopCOP |
typedef utility::pointer::shared_ptr< PlaceOnLoop > protocols::protein_interface_design::movers::PlaceOnLoopOP |
typedef utility::pointer::shared_ptr< PlaceStubMover const > protocols::protein_interface_design::movers::PlaceStubMoverCOP |
typedef utility::pointer::shared_ptr< PlaceStubMover > protocols::protein_interface_design::movers::PlaceStubMoverOP |
using protocols::protein_interface_design::movers::Pose = typedef core::pose::Pose |
typedef utility::pointer::shared_ptr< RandomMutation const > protocols::protein_interface_design::movers::RandomMutationCOP |
typedef utility::pointer::shared_ptr< RandomMutation > protocols::protein_interface_design::movers::RandomMutationOP |
using protocols::protein_interface_design::movers::Real = typedef core::Real |
typedef utility::pointer::shared_ptr< SaveAndRetrieveSidechains const > protocols::protein_interface_design::movers::SaveAndRetrieveSidechainsCOP |
typedef utility::pointer::shared_ptr< SaveAndRetrieveSidechains > protocols::protein_interface_design::movers::SaveAndRetrieveSidechainsOP |
typedef utility::pointer::shared_ptr< SecretionOptimizationMover const > protocols::protein_interface_design::movers::SecretionOptimizationMoverCOP |
typedef utility::pointer::shared_ptr< SecretionOptimizationMover > protocols::protein_interface_design::movers::SecretionOptimizationMoverOP |
typedef utility::pointer::shared_ptr< SetTemperatureFactor const > protocols::protein_interface_design::movers::SetTemperatureFactorCOP |
typedef utility::pointer::shared_ptr< SetTemperatureFactor > protocols::protein_interface_design::movers::SetTemperatureFactorOP |
typedef utility::pointer::shared_ptr< SetupHotspotConstraintsLoopsMover const > protocols::protein_interface_design::movers::SetupHotspotConstraintsLoopsMoverCOP |
typedef utility::pointer::shared_ptr< SetupHotspotConstraintsLoopsMover > protocols::protein_interface_design::movers::SetupHotspotConstraintsLoopsMoverOP |
typedef utility::pointer::shared_ptr< SetupHotspotConstraintsMover const > protocols::protein_interface_design::movers::SetupHotspotConstraintsMoverCOP |
typedef utility::pointer::shared_ptr< SetupHotspotConstraintsMover > protocols::protein_interface_design::movers::SetupHotspotConstraintsMoverOP |
typedef utility::pointer::shared_ptr< SubroutineMover const > protocols::protein_interface_design::movers::SubroutineMoverCOP |
typedef utility::pointer::shared_ptr< SubroutineMover > protocols::protein_interface_design::movers::SubroutineMoverOP |
typedef utility::pointer::shared_ptr< TaskAwareCsts const > protocols::protein_interface_design::movers::TaskAwareCstsCOP |
typedef utility::pointer::shared_ptr< TaskAwareCsts > protocols::protein_interface_design::movers::TaskAwareCstsOP |
typedef utility::pointer::shared_ptr< TopologyBrokerMover const > protocols::protein_interface_design::movers::TopologyBrokerMoverCOP |
typedef utility::pointer::shared_ptr< TopologyBrokerMover > protocols::protein_interface_design::movers::TopologyBrokerMoverOP |
core::scoring::constraints::ConstraintCOPs protocols::protein_interface_design::movers::add_coordinate_constraints | ( | pose::Pose & | pose, |
core::conformation::Residue const & | source, | ||
core::Size const | host_chain, | ||
core::Size const | resnum, | ||
core::Real const | coord_sdev, | ||
core::scoring::func::HarmonicFuncOP & | coord_cst_func | ||
) |
core::scoring::constraints::ConstraintCOPs protocols::protein_interface_design::movers::add_coordinate_constraints | ( | pose::Pose & | pose, |
core::Size const | resnum, | ||
core::conformation::Residue const & | rsd_i, | ||
core::scoring::func::HarmonicFuncOP | coord_cst_func, | ||
core::id::AtomID const & | anchor_atom | ||
) |
References core::conformation::Residue::aa(), protocols::cluster::calibur::aa, core::chemical::aa_ala, core::chemical::aa_arg, core::chemical::aa_asn, core::chemical::aa_asp, core::chemical::aa_cys, core::chemical::aa_gln, core::chemical::aa_glu, core::chemical::aa_his, core::chemical::aa_ile, core::chemical::aa_leu, core::chemical::aa_lys, core::chemical::aa_met, core::chemical::aa_phe, core::chemical::aa_ser, core::chemical::aa_thr, core::chemical::aa_trp, core::chemical::aa_tyr, core::chemical::aa_val, core::pose::Pose::add_constraints(), core::chemical::ResidueType::atom_index(), core::conformation::Residue::name(), core::pose::Pose::residue(), core::scoring::TR(), core::conformation::Residue::type(), and core::conformation::Residue::xyz().
Referenced by protocols::protein_interface_design::movers::PlaceStubMover::add_coordinate_constraints_for_res_stub(), and protocols::protein_interface_design::movers::AddSidechainConstraintsToHotspots::apply().
void protocols::protein_interface_design::movers::add_subelement_for_parse_stub_sets | ( | utility::tag::XMLSchemaSimpleSubelementList & | ssl, |
utility::tag::XMLSchemaDefinition & | xsd | ||
) |
References legolas_what_do_your_elf_eyes_see().
Referenced by protocols::protein_interface_design::filters::StubScoreFilter::provide_xml_schema(), protocols::protein_interface_design::movers::PlacementAuctionMover::provide_xml_schema(), and protocols::protein_interface_design::movers::PlacementMinimizationMover::provide_xml_schema().
std::string protocols::protein_interface_design::movers::connect_from | ( | "" | ) |
std::string protocols::protein_interface_design::movers::connect_to | ( | "" | ) |
void protocols::protein_interface_design::movers::copy_hotspot_to_pose | ( | core::pose::Pose const & | src, |
core::pose::Pose & | dest, | ||
core::Size const | src_resi, | ||
core::chemical::ResidueType const & | restype, | ||
core::Size const | jump | ||
) |
Utility function to deal with all of the ugliness of copying a single residue from one pose to another while conserving the jump
References core::kinematics::FoldTree::add_edge(), core::pose::add_lower_terminus_type_to_pose_residue(), core::pose::add_upper_terminus_type_to_pose_residue(), core::pose::add_variant_type_to_pose_residue(), core::pose::Pose::append_residue_by_jump(), core::kinematics::FoldTree::clear(), core::pose::Pose::conformation(), core::conformation::ResidueFactory::create_residue(), core::pose::Pose::fold_tree(), core::pose::Pose::jump(), core::pose::Pose::set_jump(), core::chemical::SHOVE_BB, core::pose::Pose::size(), core::conformation::Conformation::update_polymeric_connection(), and core::pose::Pose::update_residue_neighbors().
Referenced by protocols::protein_interface_design::movers::MapHotspot::GenerateMap().
std::string protocols::protein_interface_design::movers::dock_with_hotspot_subsubtag_naming_func | ( | std::string const & | foo | ) |
std::string protocols::protein_interface_design::movers::dock_with_hotspot_subtag_naming_func | ( | std::string const & | foo | ) |
|
static |
void protocols::protein_interface_design::movers::finalize_stub_set | ( | protocols::hotspot_hashing::HotspotStubSetOP | stubset, |
core::pose::Pose const & | pose, | ||
core::Size const | host_chain | ||
) |
Update a stubset with the reference pose information.
References core::chemical::aa_ala, core::chemical::aa_gly, core::chemical::aa_pro, core::pack::task::TaskFactory::create_packer_task(), core::scoring::get_score_function(), core::conformation::Residue::is_protein(), core::chemical::num_canonical_aas, core::pack::pack_rotamers(), core::pack::task::parse_resfile(), core::pose::Pose::residue(), and core::pose::Pose::size().
Referenced by protocols::protein_interface_design::movers::PlaceStubMover::apply(), and finalize_stub_sets().
void protocols::protein_interface_design::movers::finalize_stub_sets | ( | utility::vector1< std::pair< protocols::hotspot_hashing::HotspotStubSetOP, std::pair< protocols::hotspot_hashing::HotspotStubOP, core::Size > > > & | stub_sets, |
core::pose::Pose const & | pose, | ||
core::Size const | host_chain | ||
) |
Update the stubsets created with parse_stub_sets with the reference pose information.
References finalize_stub_set().
Referenced by protocols::protein_interface_design::movers::PlacementAuctionMover::apply(), protocols::protein_interface_design::movers::PlacementMinimizationMover::apply(), and protocols::protein_interface_design::movers::PlaceSimultaneouslyMover::apply().
core::Size protocols::protein_interface_design::movers::find_nearest_residue_to_coord | ( | pose::Pose const & | pose, |
numeric::xyzVector< core::Real > const & | coord, | ||
core::Size const | host_chain | ||
) |
find the nearest residue to a coordinate
utility function for finding the nearest residue on a chain to a given coordinate. Useful in finding the nearest residue on the host chain to a coordinate constraint
References core::conformation::Conformation::chain_begin(), core::conformation::Conformation::chain_end(), core::pose::Pose::conformation(), core::kinematics::distance(), core::sequence::end, core::conformation::Residue::nbr_atom(), core::pose::Pose::residue(), and core::conformation::Residue::xyz().
Referenced by add_coordinate_constraints(), and protocols::protein_interface_design::movers::HotspotDisjointedFoldTreeMover::make_disjointed_foldtree().
void protocols::protein_interface_design::movers::generate_taskfactory_and_add_task_awareness | ( | utility::tag::TagCOP | tag, |
basic::datacache::DataMap & | data, | ||
core::pack::task::TaskFactoryOP & | task_factory | ||
) |
common function to both grafting protocols for parsing out the movers that need to be task aware. Returns an empty task factory. If the tag is labeled TaskAware, all of the DesignRepackMovers within it will be assigned this task factory. The preceding comment about TaskAware is probaby wrong - SML @ XSDXRW Nov 2016
References protocols::rosetta_scripts::parse_mover_or_null(), and core::scoring::TR().
Referenced by protocols::protein_interface_design::movers::PlaceSimultaneouslyMover::parse_my_tag(), and protocols::protein_interface_design::movers::PlaceStubMover::parse_my_tag().
std::string protocols::protein_interface_design::movers::jumpfunc | ( | std::string const & | manglee | ) |
std::string protocols::protein_interface_design::movers::jumpsfunc | ( | std::string const & | manglee | ) |
std::string protocols::protein_interface_design::movers::legolas_what_do_your_elf_eyes_see | ( | std::string const & | foo | ) |
Referenced by add_subelement_for_parse_stub_sets().
core::scoring::ScoreFunctionOP protocols::protein_interface_design::movers::make_stub_scorefxn | ( | ) |
utility function for setting up a scorefxn dominated by the stub constraints.
References core::scoring::backbone_stub_constraint, core::scoring::coordinate_constraint, core::scoring::fa_dun, and core::scoring::fa_rep.
Referenced by protocols::protein_interface_design::movers::PlacementMinimizationMover::apply(), protocols::protein_interface_design::filters::StubScoreFilter::compute(), protocols::protein_interface_design::movers::PlaceSimultaneouslyMover::minimize_all(), protocols::protein_interface_design::movers::PlaceSimultaneouslyMover::minimize_no_bb(), and protocols::protein_interface_design::movers::PlaceSimultaneouslyMover::pair_sets_with_positions().
std::string protocols::protein_interface_design::movers::mangled_name_for_VLB | ( | std::string const & | foo | ) |
std::string protocols::protein_interface_design::movers::nearest_atom_for_constraint | ( | core::conformation::Residue const & | residue | ) |
References core::conformation::Residue::aa(), protocols::cluster::calibur::aa, core::chemical::aa_ala, core::chemical::aa_arg, core::chemical::aa_asn, core::chemical::aa_asp, core::chemical::aa_cys, core::chemical::aa_gln, core::chemical::aa_glu, core::chemical::aa_gly, core::chemical::aa_his, core::chemical::aa_ile, core::chemical::aa_leu, core::chemical::aa_lys, core::chemical::aa_met, core::chemical::aa_phe, core::chemical::aa_pro, core::chemical::aa_ser, core::chemical::aa_thr, core::chemical::aa_trp, core::chemical::aa_tyr, and core::chemical::aa_val.
Referenced by add_coordinate_constraints(), and protocols::protein_interface_design::movers::HotspotDisjointedFoldTreeMover::make_disjointed_foldtree().
utility::vector1< std::pair< protocols::hotspot_hashing::HotspotStubSetOP, std::pair< protocols::hotspot_hashing::HotspotStubOP, core::Size > > > protocols::protein_interface_design::movers::parse_stub_sets | ( | utility::tag::TagCOP | tag, |
basic::datacache::DataMap | data | ||
) |
a utility function for parsing stubset information from a tag You will need to call finalize_stub_sets() with the reference pose prior to using them.
References core::scoring::TR().
Referenced by protocols::protein_interface_design::filters::StubScoreFilter::parse_my_tag(), protocols::protein_interface_design::movers::PlacementAuctionMover::parse_my_tag(), and protocols::protein_interface_design::movers::PlacementMinimizationMover::parse_my_tag().
void protocols::protein_interface_design::movers::part_complex | ( | core::pose::PoseOP | pose, |
core::Size const | rb_jump | ||
) |
std::string protocols::protein_interface_design::movers::PlaceSimultaneously_DesignMovers_subelement_mangler | ( | std::string const & | element | ) |
std::string protocols::protein_interface_design::movers::PlaceSimultaneously_NotifyMovers_subelement_mangler | ( | std::string const & | element | ) |
std::string protocols::protein_interface_design::movers::PlaceSimultaneously_StubMinimize_subelement_mangler | ( | std::string const & | element | ) |
std::string protocols::protein_interface_design::movers::PlaceSimultaneously_StubSets_subelement_mangler | ( | std::string const & | element | ) |
std::string protocols::protein_interface_design::movers::PlaceSimultaneously_subelement_mangler | ( | std::string const & | element | ) |
std::string protocols::protein_interface_design::movers::PlaceStub_DesignMovers_subelement_mangler | ( | std::string const & | element | ) |
std::string protocols::protein_interface_design::movers::PlaceStub_NotifyMovers_subelement_mangler | ( | std::string const & | element | ) |
std::string protocols::protein_interface_design::movers::PlaceStub_StubMinimize_subelement_mangler | ( | std::string const & | element | ) |
std::string protocols::protein_interface_design::movers::PlaceStub_subelement_mangler | ( | std::string const & | element | ) |
std::string protocols::protein_interface_design::movers::subtag_for_backrubdd | ( | std::string const & | subtag | ) |
std::string protocols::protein_interface_design::movers::subtag_for_hotspothasher | ( | std::string const & | tag | ) |
std::string protocols::protein_interface_design::movers::subtag_for_msd | ( | std::string const & | name | ) |
std::string protocols::protein_interface_design::movers::subtag_for_SetupHotspotConstraintsLoopsMover | ( | std::string const & | foo | ) |
std::string protocols::protein_interface_design::movers::subtag_for_SetupHotspotConstraintsMover | ( | std::string const & | foo | ) |
bool protocols::protein_interface_design::movers::test_res_res_aln | ( | core::conformation::Residue const & | res1, |
core::conformation::Residue const & | res2, | ||
core::Real & | C_N_angle, | ||
core::Real & | CB_CA_angle | ||
) |
a utility function that tests whether two residues are aligned properly. Useful for testing whether a single stub should be placed at a given scaffold position
References core::conformation::Residue::xyz().
Referenced by protocols::protein_interface_design::movers::PlaceStubMover::apply(), and protocols::protein_interface_design::movers::PlaceStubMover::StubMinimize().
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Referenced by protocols::protein_interface_design::movers::AddChainBreak::apply(), protocols::protein_interface_design::movers::AddSidechainConstraintsToHotspots::apply(), protocols::protein_interface_design::movers::BestHotspotCstMover::apply(), protocols::protein_interface_design::movers::DisulfideMover::apply(), protocols::protein_interface_design::movers::DockWithHotspotMover::apply(), protocols::protein_interface_design::movers::HotspotHasherMover::apply(), protocols::protein_interface_design::movers::InterfaceRecapitulationMover::apply(), protocols::protein_interface_design::movers::LoopFinder::apply(), protocols::protein_interface_design::movers::LoopMoverFromCommandLine::apply(), protocols::protein_interface_design::movers::LoopOver::apply(), protocols::protein_interface_design::movers::LoopRemodel::apply(), protocols::protein_interface_design::movers::MapHotspot::apply(), protocols::protein_interface_design::movers::PlacementAuctionMover::apply(), protocols::protein_interface_design::movers::PlaceStubMover::apply(), protocols::protein_interface_design::movers::PrepackMover::apply(), protocols::protein_interface_design::movers::SetAtomTree::apply(), protocols::protein_interface_design::movers::SpinMover::apply(), protocols::protein_interface_design::movers::TryRotamers::apply(), protocols::protein_interface_design::movers::VLB::apply(), protocols::protein_interface_design::movers::SecretionOptimizationMover::apply(), protocols::protein_interface_design::movers::BackrubDDMover::apply(), protocols::protein_interface_design::movers::DesignMinimizeHbonds::apply(), protocols::protein_interface_design::movers::LoopLengthChange::apply(), protocols::protein_interface_design::movers::PatchdockTransform::apply(), protocols::protein_interface_design::movers::RandomMutation::apply(), protocols::protein_interface_design::movers::SaveAndRetrieveSidechains::apply(), protocols::protein_interface_design::movers::TaskAwareCsts::apply(), protocols::protein_interface_design::movers::TopologyBrokerMover::apply(), protocols::protein_interface_design::movers::SetAtomTree::create_atom_tree(), protocols::protein_interface_design::movers::MapHotspot::create_rotamer_set(), protocols::protein_interface_design::movers::PlaceStubMover::cst_cleanup(), protocols::protein_interface_design::movers::PlaceStubMover::disallowed_host_pos(), protocols::protein_interface_design::movers::DisulfideMover::disulfide_list(), protocols::protein_interface_design::movers::PlaceStubMover::final_cleanup(), protocols::protein_interface_design::movers::MapHotspot::GenerateMap(), protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMover::initialize(), protocols::protein_interface_design::movers::PlaceOnLoop::loop_length(), protocols::protein_interface_design::movers::HotspotDisjointedFoldTreeMover::make_disjointed_foldtree(), protocols::protein_interface_design::movers::PlaceOnLoop::minimize_toward_stub(), protocols::protein_interface_design::movers::MapHotspot::MinimizeHotspots(), protocols::protein_interface_design::movers::PrepackMover::mm(), protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMover::output_alternative_states(), protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMover::output_results(), protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMover::parse_my_tag(), protocols::protein_interface_design::movers::AddChainBreak::parse_my_tag(), protocols::protein_interface_design::movers::BackrubDDMover::parse_my_tag(), protocols::protein_interface_design::movers::BestHotspotCstMover::parse_my_tag(), protocols::protein_interface_design::movers::BuildAlaPose::parse_my_tag(), protocols::protein_interface_design::movers::DesignMinimizeHbonds::parse_my_tag(), protocols::protein_interface_design::movers::DockAndRetrieveSidechains::parse_my_tag(), protocols::protein_interface_design::movers::DockWithHotspotMover::parse_my_tag(), protocols::protein_interface_design::movers::FavorNativeResiduePreCycle::parse_my_tag(), protocols::protein_interface_design::movers::HotspotDisjointedFoldTreeMover::parse_my_tag(), protocols::protein_interface_design::movers::HotspotHasherMover::parse_my_tag(), protocols::protein_interface_design::movers::LoopLengthChange::parse_my_tag(), protocols::protein_interface_design::movers::LoopOver::parse_my_tag(), protocols::protein_interface_design::movers::MapHotspot::parse_my_tag(), protocols::protein_interface_design::movers::PatchdockTransform::parse_my_tag(), protocols::protein_interface_design::movers::PlacementAuctionMover::parse_my_tag(), protocols::protein_interface_design::movers::PlaceOnLoop::parse_my_tag(), protocols::protein_interface_design::movers::PlaceStubMover::parse_my_tag(), protocols::protein_interface_design::movers::PrepackMover::parse_my_tag(), protocols::protein_interface_design::movers::RepackMinimize::parse_my_tag(), protocols::protein_interface_design::movers::SetAtomTree::parse_my_tag(), protocols::protein_interface_design::movers::SetupHotspotConstraintsMover::parse_my_tag(), protocols::protein_interface_design::movers::SpinMover::parse_my_tag(), protocols::protein_interface_design::movers::TaskAwareCsts::parse_my_tag(), protocols::protein_interface_design::movers::TopologyBrokerMover::parse_my_tag(), protocols::protein_interface_design::movers::TryRotamers::parse_my_tag(), protocols::protein_interface_design::movers::LoopFinder::parse_my_tag(), protocols::protein_interface_design::movers::LoopRemodel::parse_my_tag(), protocols::protein_interface_design::movers::VLB::parse_my_tag(), protocols::protein_interface_design::movers::LoopRemodel::pick_loop_frags(), protocols::protein_interface_design::movers::SecretionOptimizationMover::report_test(), protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMover::restrict_sequence_profile(), protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMover::run(), protocols::protein_interface_design::movers::PlaceStubMover::SelectStubIteratively(), protocols::protein_interface_design::movers::SetAtomTree::set_ab_fold_tree(), protocols::protein_interface_design::movers::TryRotamers::setup_rotamer_set(), protocols::protein_interface_design::movers::PlaceStubMover::stub_based_atom_tree(), and protocols::protein_interface_design::movers::PlaceStubMover::StubMinimize().
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void protocols::protein_interface_design::movers::unfold_complex | ( | core::pose::PoseOP | pose | ) |
core::Size protocols::protein_interface_design::movers::anchor_num = 0 |