Rosetta Protocols  2014.35
Public Member Functions | Private Member Functions | Private Attributes | List of all members
protocols::RotamerDump::RotamerDumpMover Class Reference

a mover for dumping interaction graph information. The information is appended to the current job. More...

#include <RotamerDumpMover.hh>

Public Member Functions

 RotamerDumpMover (core::pack::task::TaskFactoryOP task_factory, core::scoring::ScoreFunctionOP score_function)
 
virtual void apply (core::pose::Pose &pose)
 
virtual std::string get_name () const
 Each derived class must specify its name. The class name. More...
 
- 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 parse_def (utility::lua::LuaObject const &def, utility::lua::LuaObject const &score_fxns, utility::lua::LuaObject const &tasks, MoverCacheSP cache)
 
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)
 
Moveroperator= (Mover const &other)
 assignment operator More...
 
virtual core::Real last_proposal_density_ratio ()
 
std::string const & type () const
 
void set_type (std::string const &setting)
 
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)
 
virtual MoverOP clone () const
 Return a clone of the Mover object. More...
 
virtual void parse_my_tag (TagCOP tag, basic::datacache::DataMap &data, Filters_map const &filters, Movers_map const &movers, Pose const &pose)
 Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing. More...
 
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 Stringsinfo ()
 non-const accessor More...
 
virtual Strings const & info () const
 const accessor 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...
 
virtual MoverOP fresh_instance () const
 Generates a new Mover object freshly created with the default ctor. More...
 
void set_current_job (protocols::jobdist::BasicJobCOP job)
 
jobdist::BasicJobCOP get_current_job () const
 
virtual void show (std::ostream &output=std::cout) const
 Outputs details about the Mover, including current settings. More...
 

Private Member Functions

std::string get_onebody_energy_table (core::pack::interaction_graph::InteractionGraphBaseOP ig, core::pack::rotamer_set::RotamerSetsOP rotamer_sets)
 dump the one body energy table More...
 
std::string get_twobody_energy_table (core::pack::interaction_graph::InteractionGraphBaseOP ig, core::pack::rotamer_set::RotamerSetsOP rotamer_sets)
 dump the two body energy table More...
 
std::string get_xyz_coord_table (core::pack::rotamer_set::RotamerSetsOP rotamer_sets)
 dump the xyz coordinates of every atom in every rotamer More...
 
std::string get_annealer_pick_table (core::pack::interaction_graph::InteractionGraphBaseOP ig, core::pack::rotamer_set::RotamerSetsOP rotamer_sets, core::pose::Pose &pose, core::pack::task::PackerTaskCOP task)
 return the interaction nodes selected by the annealer. This function does not modify the pose. More...
 

Private Attributes

core::pack::task::TaskFactoryOP task_factory_
 
core::scoring::ScoreFunctionOP score_function_
 

Additional Inherited Members

- Public Types inherited from protocols::moves::Mover
typedef utility::tag::TagCOP TagCOP
 
typedef core::pose::Pose Pose
 
typedef core::pose::PoseCOP PoseCOP
 
typedef
protocols::filters::Filters_map 
Filters_map
 
typedef std::list< std::stringStrings
 
- 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::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

a mover for dumping interaction graph information. The information is appended to the current job.

Constructor & Destructor Documentation

protocols::RotamerDump::RotamerDumpMover::RotamerDumpMover ( core::pack::task::TaskFactoryOP  task_factory,
core::scoring::ScoreFunctionOP  score_function 
)

Member Function Documentation

void protocols::RotamerDump::RotamerDumpMover::apply ( core::pose::Pose pose)
virtual
std::string protocols::RotamerDump::RotamerDumpMover::get_annealer_pick_table ( core::pack::interaction_graph::InteractionGraphBaseOP  ig,
core::pack::rotamer_set::RotamerSetsOP  rotamer_sets,
core::pose::Pose pose,
core::pack::task::PackerTaskCOP  task 
)
private

return the interaction nodes selected by the annealer. This function does not modify the pose.

Detailed: appends a line to the job in the form annealer_results num_items (nres,selected_nres, selected_resn) for each atom in the IG

References core::pack::pack_rotamers_run(), and core::pose::Pose::total_residue().

Referenced by apply().

std::string protocols::RotamerDump::RotamerDumpMover::get_name ( ) const
virtual

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

Implements protocols::moves::Mover.

std::string protocols::RotamerDump::RotamerDumpMover::get_onebody_energy_table ( core::pack::interaction_graph::InteractionGraphBaseOP  ig,
core::pack::rotamer_set::RotamerSetsOP  rotamer_sets 
)
private

dump the one body energy table

Detailed: appends a line to the job in the form one_body num_items (resno, resn, rotno, energy) for each 1 body energy in the IG

Referenced by apply().

std::string protocols::RotamerDump::RotamerDumpMover::get_twobody_energy_table ( core::pack::interaction_graph::InteractionGraphBaseOP  ig,
core::pack::rotamer_set::RotamerSetsOP  rotamer_sets 
)
private

dump the two body energy table

Detailed: appends a line to the job in the form two_body num_items (nres1,nrot1,resn1,nres2,nrot2,resn2,energy) for each 2 body energy in the IG

References utility::pointer::owning_ptr< T >::get(), and utility_exit_with_message.

Referenced by apply().

std::string protocols::RotamerDump::RotamerDumpMover::get_xyz_coord_table ( core::pack::rotamer_set::RotamerSetsOP  rotamer_sets)
private

dump the xyz coordinates of every atom in every rotamer

Detailed: appends a line to the job in the form xyz_coord num_items xyz_coord (resno,rotno,resn,atomName,x,y,z) for each atom in the IG

References utility::trim().

Referenced by apply().

Member Data Documentation

core::scoring::ScoreFunctionOP protocols::RotamerDump::RotamerDumpMover::score_function_
private

Referenced by apply().

core::pack::task::TaskFactoryOP protocols::RotamerDump::RotamerDumpMover::task_factory_
private

Referenced by apply().


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