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Rosetta 3.5
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wraps protein-interface specific considerations around the general multistate design / genetic algorithm framework More...
#include <ProteinInterfaceMultiStateDesignMover.hh>


Public Member Functions | |
| ProteinInterfaceMultiStateDesignMover () | |
| virtual | ~ProteinInterfaceMultiStateDesignMover () |
| virtual void | apply (Pose &) |
| Performs side-chain packing based on the input PackerTask using the input ScoreFunction. More... | |
| virtual std::string | get_name () const |
| Each derived class must specify its name. The class name. More... | |
| void | output_results (Pose &) |
| virtual void | parse_my_tag (TagPtr const, moves::DataMap &, protocols::filters::Filters_map const &, moves::Movers_map const &, Pose const &) |
| allow non-const access to the internal minimizer options object More... | |
| virtual moves::MoverOP | fresh_instance () const |
| required in the context of the parser/scripting scheme More... | |
| virtual moves::MoverOP | clone () const |
| required in the context of the parser/scripting scheme More... | |
| void | restrict_sequence_profile (core::pose::Pose const &pose, core::pack::task::PackerTaskOP const ptask) const |
| unsigned long | sequence_space (core::pack::task::PackerTaskCOP ptask) const |
| void | output_alternative_states (core::pose::Pose const &output_pose) const |
Public Member Functions inherited from protocols::simple_moves::PackRotamersMover | |
| PackRotamersMover () | |
| default constructor More... | |
| PackRotamersMover (std::string const &) | |
| constructor with typename More... | |
| PackRotamersMover (ScoreFunctionCOP scorefxn, PackerTaskCOP task=0, core::Size nloop=1) | |
| Constructs a PackRotamersMover with PackerTask <task> evaluated using <scorefxn> More... | |
| virtual | ~PackRotamersMover () |
| PackRotamersMover (PackRotamersMover const &other) | |
| bool | task_is_valid (Pose const &pose) const |
| when the PackerTask was not generated locally, verify compatibility with pose More... | |
| virtual void | parse_def (utility::lua::LuaObject const &def, utility::lua::LuaObject const &score_fxns, utility::lua::LuaObject const &tasks, protocols::moves::MoverCacheSP cache) |
| virtual void | parse_score_function (TagPtr const, protocols::moves::DataMap const &, Filters_map const &, protocols::moves::Movers_map const &, Pose const &) |
| parse "scorefxn" XML option (can be employed virtually by derived Packing movers) More... | |
| virtual void | parse_task_operations (TagPtr const, protocols::moves::DataMap const &, Filters_map const &, protocols::moves::Movers_map const &, Pose const &) |
| parse "task_operations" XML option (can be employed virtually by derived Packing movers) More... | |
| void | score_function (ScoreFunctionCOP sf) |
| Sets the ScoreFunction to <sf> More... | |
| void | task_factory (TaskFactoryCOP tf) |
| Sets the TaskFactory to <tf> More... | |
| void | task (PackerTaskCOP t) |
| Sets the PackerTask to <t> More... | |
| void | nloop (core::Size nloop_in) |
| ScoreFunctionCOP | score_function () const |
| Returns the ScoreFunction. More... | |
| PackerTaskCOP | task () const |
| Returns the PackerTask. More... | |
| core::Size | nloop () const |
| TaskFactoryCOP | task_factory () const |
| Returns the TaskFactory. More... | |
| RotamerSetsCOP | rotamer_sets () const |
| InteractionGraphBaseCOP | ig () const |
Public Member Functions inherited from protocols::moves::Mover | |
| Mover () | |
| virtual | ~Mover () |
| virtual MoverSP | create () |
| virtual void | apply (core::io::serialization::PipeMap &pmap) |
| virtual void | parse_state (SerializableState const &state) |
| virtual void | save_state (SerializableState &state) |
| Mover (std::string const &type_name) | |
| sets the type for a mover; name_ has been removed (2010/05/14) More... | |
| Mover (Mover const &other) | |
| Mover & | operator= (Mover const &other) |
| assignment operator More... | |
| virtual core::Real | last_proposal_density_ratio () |
| std::string const & | type () const |
| std::string | get_current_tag () const |
| A tag is a unique identifier used to identify structures produced by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag ) sets the tag. This functionality is not intended for use with the 2008 job distributor. More... | |
| void | set_current_tag (std::string const &new_tag) |
| virtual void | set_input_pose (PoseCOP pose) |
| setter for poses contained for rms More... | |
| virtual void | set_native_pose (PoseCOP pose) |
| setter for native poses contained for rms -— we should get rid of this method? it is widely used, but a bit unsafe More... | |
| PoseCOP | get_input_pose () const |
| PoseCOP | get_native_pose () const |
| virtual void | test_move (Pose &pose) |
| : Unit test support function. Apply one move to a given pose. Allows extra test specific functions to be called before applying More... | |
| void | type (const std::string &type_in) |
| std::string | get_type () const |
| MoverStatus | get_last_move_status () const |
| end parser interface, start Job Distributor interface///////////// More... | |
| void | reset_status () |
| resets status to SUCCESS, meant to be used before an apply(). The job distributor (august 08 vintage) uses this to ensure non-accumulation of status across apply()s. More... | |
| virtual core::pose::PoseOP | get_additional_output () |
| Mechanism by which a mover may return multiple output poses from a single input pose. More... | |
| virtual void | clear_info () |
| Strings container can be used to return miscellaneous info (as std::string) from a mover, such as notes about the results of apply(). The job distributor (Apr 09 vintage) will check this function to see if your protocol wants to add string info to the Job that ran this mover. One way this can be useful is that later, a JobOutputter may include/append this info to an output file. More... | |
| virtual Strings & | info () |
| non-const accessor More... | |
| virtual Strings const & | info () const |
| const accessor More... | |
| virtual bool | reinitialize_for_each_job () const |
| this function informs the job distributor (august 08 vintage) whether this object needs to be freshly regenerated on each use. More... | |
| virtual bool | reinitialize_for_new_input () const |
| this function informs the job distributor (august 08 vintage) whether this object needs to be regenerated when the input pose is about to change (for example, if the mover has special code on the first apply() that is only valid for that one input pose). More... | |
| void | set_current_job (protocols::jobdist::BasicJobCOP job) |
| jobdist::BasicJobCOP | get_current_job () const |
Private Member Functions | |
| void | initialize (Pose &) |
| void | run () |
| void | add_states (Pose const &) |
| add target and competitor states More... | |
Additional Inherited Members | |
Static Public Member Functions inherited from protocols::moves::Mover | |
| static std::string | name () |
| static void | register_options () |
| overload this static method if you access options within the mover. these options will end up in -help of your application if users of this mover call register_options. do this recursively! if you use movers within your mover, call their register_options in your register_options() method. More... | |
Protected Member Functions inherited from protocols::simple_moves::PackRotamersMover | |
| virtual void | setup (Pose &pose) |
| get rotamers, energies. Also performs lazy initialization of ScoreFunction, PackerTask. More... | |
| virtual core::PackerEnergy | run (Pose &pose, utility::vector0< int > rot_to_pack=utility::vector0< int >()) const |
| virtual void | note_packertask_settings (Pose const &) |
| note PackerTask's packable and designable residues as string info More... | |
wraps protein-interface specific considerations around the general multistate design / genetic algorithm framework
Definition at line 39 of file ProteinInterfaceMultiStateDesignMover.hh.
| typedef utility::pointer::owning_ptr< genetic_algorithm::GeneticAlgorithm > protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMover::GeneticAlgorithmOP |
Definition at line 44 of file ProteinInterfaceMultiStateDesignMover.hh.
| typedef core::pack::task::PackerTaskCOP protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMover::PackerTaskCOP |
Definition at line 42 of file ProteinInterfaceMultiStateDesignMover.hh.
| typedef multistate_design::PosType protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMover::PosType |
Definition at line 41 of file ProteinInterfaceMultiStateDesignMover.hh.
| protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMover::ProteinInterfaceMultiStateDesignMover | ( | ) |
Definition at line 109 of file ProteinInterfaceMultiStateDesignMover.cc.
References saved_state_poses_, state_poses_, state_positive_, state_unbound_, and state_unfolded_.
Referenced by clone(), and fresh_instance().
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Definition at line 145 of file ProteinInterfaceMultiStateDesignMover.cc.
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add target and competitor states
we build one target (bound) and two competitor (unbound and unfolded) states.
Definition at line 613 of file ProteinInterfaceMultiStateDesignMover.cc.
References input_is_positive_, multistate_packer_, protocols::protein_interface_design::movers::part_complex(), rb_jump_, saved_state_poses_, scorefxn_, state_poses_, state_positive_, state_task_factory_, state_unbound_, state_unfolded_, protocols::simple_moves::PackRotamersMover::task_factory(), unbound_, protocols::protein_interface_design::movers::unfold_complex(), core::scoring::unfolded, and unfolded_.
Referenced by initialize().
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Performs side-chain packing based on the input PackerTask using the input ScoreFunction.
example(s): packmover.apply(pose) See Also: PackerTask ScoreFunction
Reimplemented from protocols::simple_moves::PackRotamersMover.
Definition at line 170 of file ProteinInterfaceMultiStateDesignMover.cc.
References initialize(), output_alternative_states(), output_results(), and run().
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required in the context of the parser/scripting scheme
Reimplemented from protocols::simple_moves::PackRotamersMover.
Definition at line 606 of file ProteinInterfaceMultiStateDesignMover.cc.
References ProteinInterfaceMultiStateDesignMover().
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required in the context of the parser/scripting scheme
Reimplemented from protocols::simple_moves::PackRotamersMover.
Definition at line 599 of file ProteinInterfaceMultiStateDesignMover.cc.
References ProteinInterfaceMultiStateDesignMover().
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Each derived class must specify its name. The class name.
Reimplemented from protocols::simple_moves::PackRotamersMover.
Definition at line 179 of file ProteinInterfaceMultiStateDesignMover.cc.
References protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMoverCreator::mover_name().
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Definition at line 281 of file ProteinInterfaceMultiStateDesignMover.cc.
References add_states(), anchor_offset_, boltz_temp_, checkpoint_gz_, checkpoint_interval_, checkpoint_prefix_, checkpoint_rename_, compare_energy_to_ground_state_, core::sequence::end, fraction_by_recombination_, gen_alg_, generations_, protocols::moves::Mover::info(), core::chemical::ResidueType::is_protein(), multistate_packer_, mutate_rate_, num_packs_, pop_from_ss_, pop_size_, core::pose::Pose::residue_type(), restrict_sequence_profile(), scorefxn_, core::io::serialization::size(), core::scoring::hbonds::t(), protocols::simple_moves::PackRotamersMover::task(), protocols::simple_moves::PackRotamersMover::task_factory(), and protocols::protein_interface_design::movers::TR().
Referenced by apply().
| void protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMover::output_alternative_states | ( | core::pose::Pose const & | output_pose) | const |
Definition at line 413 of file ProteinInterfaceMultiStateDesignMover.cc.
References core::pose::Pose::dump_scored_pdb(), fname_prefix_, core::pack::pack_rotamers(), core::pose::Pose::replace_residue(), core::pose::Pose::residue(), saved_state_poses_, scorefxn_, state_positive_, protocols::simple_moves::PackRotamersMover::task_factory(), core::pose::Pose::total_residue(), and core::pose::Pose::update_residue_neighbors().
Referenced by apply().
| void protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMover::output_results | ( | Pose & | pose) |
Definition at line 453 of file ProteinInterfaceMultiStateDesignMover.cc.
References core::sequence::end, protocols::genetic_algorithm::Entity::fitness(), gen_alg_, protocols::moves::Mover::info(), multistate_packer_, numresults_, scorefxn_, protocols::protein_interface_design::movers::TR(), and protocols::genetic_algorithm::Entity::traits().
Referenced by apply().
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allow non-const access to the internal minimizer options object
parse XML (specifically in the context of the parser/scripting scheme)
Reimplemented from protocols::simple_moves::PackRotamersMover.
Definition at line 514 of file ProteinInterfaceMultiStateDesignMover.cc.
References anchor_offset_, boltz_temp_, bump_threshold_, checkpoint_gz_, checkpoint_interval_, checkpoint_prefix_, checkpoint_rename_, compare_energy_to_ground_state_, fname_prefix_, fraction_by_recombination_, generations_, protocols::moves::DataMap::get(), protocols::moves::DataMap::has(), input_is_positive_, mutate_rate_, num_packs_, numresults_, protocols::rosetta_scripts::parse_task_operations(), pop_from_ss_, pop_size_, core::import_pose::pose_from_pdb(), rb_jump_, saved_state_poses_, scorefxn_, state_poses_, state_positive_, state_task_factory_, state_unbound_, state_unfolded_, protocols::simple_moves::PackRotamersMover::task_factory(), unbound_, core::scoring::unfolded, unfolded_, and use_unbound_for_sequence_profile_.
| void protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMover::restrict_sequence_profile | ( | core::pose::Pose const & | pose, |
| core::pack::task::PackerTaskOP const | ptask | ||
| ) | const |
Definition at line 184 of file ProteinInterfaceMultiStateDesignMover.cc.
References core::conformation::Residue::aa(), core::chemical::aa_ala, bump_threshold_, core::sequence::end, core::scoring::fa_rep, core::chemical::ResidueType::is_protein(), core::conformation::Residue::name3(), core::chemical::num_canonical_aas, core::pack::pack_rotamers(), protocols::protein_interface_design::movers::part_complex(), core::pack::task::ResidueLevelTask::prevent_repacking(), rb_jump_, core::scoring::ScoreFunction::reset(), core::pose::Pose::residue(), core::pose::Pose::residue_type(), core::pack::rotamer_trials(), scorefxn_, sequence_space(), core::scoring::hbonds::t(), core::pose::Pose::total_residue(), and use_unbound_for_sequence_profile_.
Referenced by initialize().
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Definition at line 401 of file ProteinInterfaceMultiStateDesignMover.cc.
References gen_alg_, and protocols::protein_interface_design::movers::TR().
Referenced by apply().
| unsigned long protocols::protein_interface_design::movers::ProteinInterfaceMultiStateDesignMover::sequence_space | ( | core::pack::task::PackerTaskCOP | ptask) | const |
Definition at line 266 of file ProteinInterfaceMultiStateDesignMover.cc.
References core::io::serialization::size().
Referenced by restrict_sequence_profile().
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Definition at line 83 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by initialize(), and parse_my_tag().
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Definition at line 83 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by initialize(), and parse_my_tag().
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Definition at line 91 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by parse_my_tag(), and restrict_sequence_profile().
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Definition at line 87 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by initialize(), and parse_my_tag().
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Definition at line 86 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by initialize(), and parse_my_tag().
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Definition at line 85 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by initialize(), and parse_my_tag().
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Definition at line 87 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by initialize(), and parse_my_tag().
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Definition at line 92 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by initialize(), and parse_my_tag().
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Definition at line 100 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by output_alternative_states(), and parse_my_tag().
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Definition at line 83 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by initialize(), and parse_my_tag().
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Definition at line 74 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by initialize(), output_results(), and run().
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Definition at line 82 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by initialize(), and parse_my_tag().
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Definition at line 89 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by add_states(), and parse_my_tag().
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Definition at line 77 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by add_states(), initialize(), and output_results().
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Definition at line 83 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by initialize(), and parse_my_tag().
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Definition at line 82 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by initialize(), and parse_my_tag().
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Definition at line 82 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by output_results(), and parse_my_tag().
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Definition at line 82 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by initialize(), and parse_my_tag().
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Definition at line 82 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by initialize(), and parse_my_tag().
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Definition at line 80 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by add_states(), parse_my_tag(), and restrict_sequence_profile().
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Definition at line 95 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by add_states(), output_alternative_states(), parse_my_tag(), and ProteinInterfaceMultiStateDesignMover().
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Definition at line 81 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by add_states(), initialize(), output_alternative_states(), output_results(), parse_my_tag(), and restrict_sequence_profile().
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states
Definition at line 94 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by add_states(), parse_my_tag(), and ProteinInterfaceMultiStateDesignMover().
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for dumping out pdbs of negative states at the end
Definition at line 96 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by add_states(), output_alternative_states(), parse_my_tag(), and ProteinInterfaceMultiStateDesignMover().
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Definition at line 99 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by add_states(), and parse_my_tag().
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Definition at line 98 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by add_states(), parse_my_tag(), and ProteinInterfaceMultiStateDesignMover().
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Definition at line 97 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by add_states(), parse_my_tag(), and ProteinInterfaceMultiStateDesignMover().
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Definition at line 89 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by add_states(), and parse_my_tag().
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Definition at line 89 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by add_states(), and parse_my_tag().
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Definition at line 90 of file ProteinInterfaceMultiStateDesignMover.hh.
Referenced by parse_my_tag(), and restrict_sequence_profile().
1.8.4