Public Types | Public Member Functions | Static Public Member Functions | Private Attributes | List of all members
protocols::protein_interface_design::movers::MapHotspot Class Reference

#include <MapHotspot.hh>

Inheritance diagram for protocols::protein_interface_design::movers::MapHotspot:
Inheritance graph

Public Types

typedef core::scoring::ScoreFunctionCOP ScoreFunctionCOP
typedef core::scoring::ScoreFunction ScoreFunction
typedef core::pose::Pose Pose
typedef core::conformation::Residue Residue
typedef core::pack::rotamer_set::RotamerSetOP RotamerSetOP
typedef std::map< core::Size, protocols::filters::FilterCOPSizeFilter_map
- 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

Public Member Functions

 MapHotspot ()
void apply (core::pose::Pose &pose) override
 Main Method. More...
void GenerateMap (core::pose::Pose const &start_pose, core::pose::Pose &curr_pose, core::Size const jump_number)
 this is the recursive function where the functionality takes place More...
void MinimizeHotspots (core::pose::Pose &pose)
 minimizes rb and sc dofs for all of the hotspots More...
void parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &) override
 Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing. More...
protocols::moves::MoverOP clone () const override
 Return a clone of the Mover object. More...
protocols::moves::MoverOP fresh_instance () const override
 Generates a new Mover object freshly created with the default ctor. More...
void output_pose (core::pose::Pose const &pose) const
RotamerSetOP create_rotamer_set (core::pose::Pose const &, core::Size const hotspot_resnum, core::Size const explosion) const
 ~MapHotspot () override
std::string get_name () const override
 Each derived class must specify its name. The class name. 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 void show (std::ostream &output=std::cout) const
 Outputs details about the Mover, including current settings. 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 void provide_citation_info (basic::citation_manager::CitationCollectionList &) const
 Provide citations to the passed CitationCollectionList Subclasses should add the info for themselves and any other classes they use. More...

Static Public Member Functions

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...

Private Attributes

bool clash_check_
std::map< core::Size, core::Sizeexplosion_
SizeFilter_map jump_filters_
std::map< core::Size, std::string > allowed_aas_per_jump_
std::map< core::Size, core::scoring::ScoreFunctionCOPminimization_scorefxns_
std::map< core::Size, protocols::moves::MoverOPjump_movers_
std::string file_name_prefix_

Additional Inherited Members

- 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...

Member Typedef Documentation

◆ Pose

◆ Residue

◆ RotamerSetOP

◆ ScoreFunction

◆ ScoreFunctionCOP

◆ SizeFilter_map

Constructor & Destructor Documentation

◆ MapHotspot()

protocols::protein_interface_design::movers::MapHotspot::MapHotspot ( )

◆ ~MapHotspot()

protocols::protein_interface_design::movers::MapHotspot::~MapHotspot ( )

Member Function Documentation

◆ apply()

void protocols::protein_interface_design::movers::MapHotspot::apply ( core::pose::Pose )

◆ clone()

protocols::moves::MoverOP protocols::protein_interface_design::movers::MapHotspot::clone ( ) const

Return a clone of the Mover object.

clone is meant to return an OP'ed deep copy of this object. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function.

Reimplemented from protocols::moves::Mover.

◆ create_rotamer_set()

core::pack::rotamer_set::RotamerSetOP protocols::protein_interface_design::movers::MapHotspot::create_rotamer_set ( core::pose::Pose const &  pose,
core::Size const  hotspot_resnum,
core::Size const  explosion 
) const

◆ fresh_instance()

protocols::moves::MoverOP protocols::protein_interface_design::movers::MapHotspot::fresh_instance ( ) const

Generates a new Mover object freshly created with the default ctor.

fresh_instance is meant to return a new object of this class, created with the default constructor. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function. This is used by the August 08 job distributor.

Reimplemented from protocols::moves::Mover.

◆ GenerateMap()

void protocols::protein_interface_design::movers::MapHotspot::GenerateMap ( core::pose::Pose const &  start_pose,
core::pose::Pose curr_pose,
core::Size const  jump_number 

this is the recursive function where the functionality takes place

A function that recursively goes over all jumps. Within each function, the residue-identities related to that jump are cycled, and for each of those, it iterates over the rotamer set. for each residue type, the best-energy (scorefxn) rotamer, that fulfills all of the user-defined filters is chosen and then we move deeper into the recursion with the next jump. Stopping condition is the final iteration over the final jump at which point a decoy is output, or if no rotamer for the particular residue identity meets all filters (exit with no decoy generation).

References core::chemical::aa_from_oneletter_code(), allowed_aas_per_jump_, core::conformation::Conformation::chain_begin(), protocols::score_filters::ScoreTypeFilter::compute(), core::pose::Pose::conformation(), protocols::protein_interface_design::movers::copy_hotspot_to_pose(), create_rotamer_set(), explosion_, core::pose::get_restype_for_pose(), core::scoring::get_score_function(), jump_filters_, jump_movers_, MinimizeHotspots(), core::chemical::ResidueTypeBase::mode(), core::chemical::name_from_aa(), core::pose::Pose::num_jump(), output_pose(), core::pose::Pose::replace_residue(), core::pose::Pose::residue_type(), rot(), core::scoring::total_score, and protocols::protein_interface_design::movers::TR().

Referenced by apply().

◆ get_name()

std::string protocols::protein_interface_design::movers::MapHotspot::get_name ( ) const

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

Implements protocols::moves::Mover.

References mover_name().

◆ MinimizeHotspots()

void protocols::protein_interface_design::movers::MapHotspot::MinimizeHotspots ( core::pose::Pose pose)

◆ mover_name()

std::string protocols::protein_interface_design::movers::MapHotspot::mover_name ( )

◆ output_pose()

void protocols::protein_interface_design::movers::MapHotspot::output_pose ( core::pose::Pose const &  pose) const

◆ parse_my_tag()

void protocols::protein_interface_design::movers::MapHotspot::parse_my_tag ( utility::tag::TagCOP  tag,
basic::datacache::DataMap data 

Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing.

Some movers need not be parsed, so we shouldn't force people to reimplement this method. However, we should be chatty about the fact that someone is using a RosettaScripts interface to a mover which didn't define parse_my_tag()

Reimplemented from protocols::moves::Mover.

References allowed_aas_per_jump_, clash_check_, explosion_, file_name_prefix_, core::scoring::get_score_function_name(), jump_filters_, jump_movers_, minimization_scorefxns_, mover_name(), protocols::rosetta_scripts::parse_filter(), protocols::rosetta_scripts::parse_mover(), core::scoring::parse_score_function(), and protocols::protein_interface_design::movers::TR().

◆ provide_xml_schema()

void protocols::protein_interface_design::movers::MapHotspot::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)

Member Data Documentation

◆ allowed_aas_per_jump_

std::map< core::Size, std::string > protocols::protein_interface_design::movers::MapHotspot::allowed_aas_per_jump_

Referenced by GenerateMap(), and parse_my_tag().

◆ clash_check_

bool protocols::protein_interface_design::movers::MapHotspot::clash_check_

Referenced by parse_my_tag().

◆ explosion_

std::map< core::Size, core::Size > protocols::protein_interface_design::movers::MapHotspot::explosion_

Referenced by GenerateMap(), and parse_my_tag().

◆ file_name_prefix_

std::string protocols::protein_interface_design::movers::MapHotspot::file_name_prefix_

Referenced by output_pose(), and parse_my_tag().

◆ jump_filters_

SizeFilter_map protocols::protein_interface_design::movers::MapHotspot::jump_filters_

Referenced by GenerateMap(), and parse_my_tag().

◆ jump_movers_

std::map< core::Size, protocols::moves::MoverOP > protocols::protein_interface_design::movers::MapHotspot::jump_movers_

Referenced by apply(), GenerateMap(), and parse_my_tag().

◆ minimization_scorefxns_

std::map< core::Size, core::scoring::ScoreFunctionCOP > protocols::protein_interface_design::movers::MapHotspot::minimization_scorefxns_

Referenced by MinimizeHotspots(), and parse_my_tag().

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