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protocols::minimization_packing::EnergyCutRotamerTrialsMinMover Class Reference

Wrapper for Rotamer Trials with Minimization, which modifies only rotamers whose energy changed by a given constant. More...

#include <RotamerTrialsMinMover.hh>

Inheritance diagram for protocols::minimization_packing::EnergyCutRotamerTrialsMinMover:
Inheritance graph
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Public Member Functions

 EnergyCutRotamerTrialsMinMover ()
 
 EnergyCutRotamerTrialsMinMover (ScoreFunctionCOP scorefxn_in, PackerTask &task_in, protocols::moves::MonteCarloOP mc_in, core::Real energycut_in)
 
 EnergyCutRotamerTrialsMinMover (ScoreFunctionCOP scorefxn_in, TaskFactoryCOP factory_in, protocols::moves::MonteCarloOP mc_in, core::Real energycut_in)
 
 ~EnergyCutRotamerTrialsMinMover () override
 
void apply (core::pose::Pose &pose) override
 apply this mover to a pose More...
 
std::string get_name () const override
 Each derived class must specify its name. The class name. More...
 
- Public Member Functions inherited from protocols::minimization_packing::RotamerTrialsMinMover
 RotamerTrialsMinMover ()
 
 RotamerTrialsMinMover (ScoreFunctionCOP scorefxn_in, PackerTask &task_in)
 constructor with PackerTask. use a PackerTask ONLY for fixed-sequence work. WARNING TO ANY DESIGNER WHO PASSES IN A TASK: YOUR DESIGN STEPS WILL BE UNDONE AS THIS TASK CONCEIVES OF THE INPUT SEQUENCE THAT CORRESPONDS TO THE ORIGINAL SEQUENCE More...
 
 RotamerTrialsMinMover (ScoreFunctionCOP scorefxn_in, TaskFactoryCOP factory_in)
 constructor with TaskFactory for producing the packer task More...
 
void init ()
 
 ~RotamerTrialsMinMover () override
 
void show (std::ostream &output=std::cout) const override
 Outputs details about the Mover, including current settings. More...
 
void score_function (core::scoring::ScoreFunctionCOP sf)
 
void task_factory (core::pack::task::TaskFactoryCOP tf)
 
void parse_my_tag (TagCOP, basic::datacache::DataMap &) override
 Parse XML for RosettaScripts. More...
 
protocols::moves::MoverOP fresh_instance () const override
 Return a new mover instance (for RosettaScripts) More...
 
protocols::moves::MoverOP clone () const override
 Return a copy of this mover instance (for RosettaScripts) More...
 
- Public Member Functions inherited from protocols::moves::Mover
 Mover ()
 
virtual MoverOP create ()
 
MoverCOP get_self_ptr () const
 
MoverOP get_self_ptr ()
 
MoverCAP get_self_weak_ptr () const
 
MoverAP get_self_weak_ptr ()
 
 Mover (std::string const &type_name)
 sets the type for a mover; name_ has been removed (2010/05/14) More...
 
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...
 
virtual bool reinitialize_for_each_job () const
 Inform 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
 Inform 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...
 
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...
 
void set_type (std::string const &setting)
 Set the 'type' string. More...
 
std::string get_type () const
 
void type (const std::string &type_in)
 Set the 'type' string. More...
 
std::string const & type () const
 Get the set 'type' string. More...
 
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
 
void set_current_job (protocols::jobdist::BasicJobCOP job)
 
jobdist::BasicJobCOP get_current_job () const
 
virtual void set_current_tag (std::string const &new_tag)
 
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...
 
virtual core::Real last_proposal_density_ratio ()
 
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 Stringsinfo ()
 non-const accessor More...
 
virtual Strings const & info () const
 const accessor More...
 
virtual bool mover_provides_citation_info () const
 Does this mover provide information about how to cite it? More...
 
virtual utility::vector1
< basic::citation_manager::CitationCollectionCOP > 
provide_citation_info () const
 Provide the citation. More...
 
virtual bool mover_is_unpublished () const
 Does this mover indicate that it is unpublished (and, by extension, that the author should be included in publications resulting from it)? More...
 
virtual utility::vector1
< basic::citation_manager::UnpublishedModuleInfoCOP > 
provide_authorship_info_for_unpublished () const
 Provide a list of authors and their e-mail addresses, as strings. More...
 

Private Member Functions

void setup_energycut_task (core::pose::Pose const &pose, protocols::moves::MonteCarlo const &mc, core::pack::task::PackerTask &task_in) const
 selects a subset of residues to repack based on the per residue energies of the last accepted pose in the MC object. More...
 

Private Attributes

protocols::moves::MonteCarloOP mc_
 
core::Real energycut_
 

Additional Inherited Members

- Public Types inherited from protocols::minimization_packing::RotamerTrialsMinMover
typedef
core::scoring::ScoreFunctionOP 
ScoreFunctionOP
 
typedef
core::scoring::ScoreFunctionCOP 
ScoreFunctionCOP
 
typedef
core::pack::task::PackerTask 
PackerTask
 
typedef
core::pack::task::PackerTaskOP 
PackerTaskOP
 
typedef
core::pack::task::PackerTaskCOP 
PackerTaskCOP
 
typedef
core::pack::task::TaskFactoryCOP 
TaskFactoryCOP
 
- Public Types inherited from protocols::moves::Mover
typedef utility::tag::TagCOP TagCOP
 
typedef core::pose::Pose Pose
 
typedef core::pose::PoseCOP PoseCOP
 
typedef std::list< std::string > Strings
 
- Static Public Member Functions inherited from protocols::minimization_packing::RotamerTrialsMinMover
static std::string mover_name ()
 
static void provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd)
 
- 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. More...
 
- Protected Member Functions inherited from protocols::minimization_packing::RotamerTrialsMinMover
ScoreFunctionCOP scorefxn () const
 read access for derived classes More...
 
PackerTaskOP task (core::pose::Pose const &pose) const
 read access for derived classes, pose needed to run TaskFactory More...
 
- Protected Member Functions inherited from protocols::moves::Mover
void set_last_move_status (MoverStatus status)
 nonvirtual setter for MoverStatus last_status_. Protected means that only the mover itself will be able to change its own status. The job distributor (august 08 vintage) is aware of status set with this function and will do what the MoverStatus says. More...
 

Detailed Description

Wrapper for Rotamer Trials with Minimization, which modifies only rotamers whose energy changed by a given constant.

Constructor & Destructor Documentation

protocols::minimization_packing::EnergyCutRotamerTrialsMinMover::EnergyCutRotamerTrialsMinMover ( )
protocols::minimization_packing::EnergyCutRotamerTrialsMinMover::EnergyCutRotamerTrialsMinMover ( ScoreFunctionCOP  scorefxn_in,
PackerTask task_in,
protocols::moves::MonteCarloOP  mc_in,
core::Real  energycut_in 
)
protocols::minimization_packing::EnergyCutRotamerTrialsMinMover::EnergyCutRotamerTrialsMinMover ( ScoreFunctionCOP  scorefxn_in,
TaskFactoryCOP  factory_in,
protocols::moves::MonteCarloOP  mc_in,
core::Real  energycut_in 
)
protocols::minimization_packing::EnergyCutRotamerTrialsMinMover::~EnergyCutRotamerTrialsMinMover ( )
overridedefault

Member Function Documentation

void protocols::minimization_packing::EnergyCutRotamerTrialsMinMover::apply ( core::pose::Pose pose)
overridevirtual
std::string protocols::minimization_packing::EnergyCutRotamerTrialsMinMover::get_name ( ) const
overridevirtual

Each derived class must specify its name. The class name.

Reimplemented from protocols::minimization_packing::RotamerTrialsMinMover.

void protocols::minimization_packing::EnergyCutRotamerTrialsMinMover::setup_energycut_task ( core::pose::Pose const &  pose,
protocols::moves::MonteCarlo const &  mc,
core::pack::task::PackerTask task_in 
) const
private

selects a subset of residues to repack based on the per residue energies of the last accepted pose in the MC object.

starting from a fresh task, it reduces the number of residues to be repacked to only those whose energy has increased by energycut_ since the application of the last move.

References core::pose::Pose::energies(), energycut_, protocols::moves::MonteCarlo::lowest_score_pose(), core::pack::task::PackerTask::nonconst_residue_task(), core::pack::task::ResidueLevelTask::prevent_repacking(), core::scoring::Energies::residue_total_energies(), core::pack::task::PackerTask::restrict_to_repacking(), core::pose::Pose::size(), and core::scoring::total_score.

Referenced by apply().

Member Data Documentation

core::Real protocols::minimization_packing::EnergyCutRotamerTrialsMinMover::energycut_
private

Referenced by setup_energycut_task().

protocols::moves::MonteCarloOP protocols::minimization_packing::EnergyCutRotamerTrialsMinMover::mc_
private

Referenced by apply().


The documentation for this class was generated from the following files: