#include <RemodelDesignMover.hh>

Inheritance diagram for protocols::forge::remodel::RemodelDesignMover:

Collaboration diagram for protocols::forge::remodel::RemodelDesignMover:

Public Types
typedef core::Real	Real

typedef core::Size	Size

typedef core::kinematics::MoveMap	MoveMap

typedef core::pose::Pose	Pose

typedef core::scoring::ScoreFunctionOP	ScoreFunctionOP

typedef core::scoring::ScoreFunction	ScoreFunction

typedef core::pack::task::PackerTaskOP	PackerTaskOP

typedef core::pack::task::PackerTask	PackerTask

typedef protocols::moves::MoverOP	MoverOP

typedef protocols::forge::remodel::RemodelData	RemodelData

typedef protocols::forge::remodel::WorkingRemodelSet	RemodelWorkingSet

Public Types inherited from protocols::moves::Mover
typedef utility::tag::TagPtr	TagPtr

typedef core::pose::Pose	Pose

typedef core::pose::PoseCOP	PoseCOP

typedef protocols::filters::Filters_map	Filters_map

typedef std::list< std::string >	Strings

Public Member Functions
	RemodelDesignMover ()

	RemodelDesignMover (RemodelData const &remodel_data, RemodelWorkingSet const &working_model, ScoreFunctionOP const &sfxn)
	value constructor More...

virtual	~RemodelDesignMover ()
	copy constructor More...

virtual MoverOP	clone () const
	clone this object More...

virtual MoverOP	fresh_instance () const
	create this type of object More...

void	mode1_packertask (Pose &pose)
	these are split up for convenience reasons, so one can bypass blueprint setting if needed be More...

void	mode2_packertask (Pose &pose)

void	mode3_packertask (Pose &pose)

void	mode4_packertask (Pose &pose)

void	mode5_packertask (Pose &pose)

void	mode6_packertask (Pose &pose)

void	reduce_task (Pose &pose, PackerTaskOP &task, bool core, bool boundary, bool surface)

bool	check_state ()

void	set_state (std::string state_tag)

bool	find_disulfides_in_the_neighborhood (Pose &pose, utility::vector1< std::pair< Size, Size > > &disulf_partners)

void	make_disulfide (Pose &pose, utility::vector1< std::pair< Size, Size > > &disulf_partners, core::kinematics::MoveMapOP mm)

virtual void	apply (Pose &pose)

virtual std::string	get_name () const
	Each derived class must specify its name. The class name. More...

core::pack::task::PackerTaskOP &	task ()

void	scorefunction (ScoreFunctionOP const &sfxn)

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)

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)

virtual void	parse_my_tag (TagPtr const tag, 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 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 Types
typedef protocols::moves::Mover	Super

Private Attributes
RemodelData	remodel_data_

RemodelWorkingSet	working_model_

PackerTaskOP	archived_starting_task_

utility::vector1< bool >	non_default_positions_

std::string	state_

ScoreFunctionOP	score_fxn_

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::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

Definition at line 31 of file RemodelDesignMover.hh.

Member Typedef Documentation

typedef core::kinematics::MoveMap protocols::forge::remodel::RemodelDesignMover::MoveMap

Definition at line 42 of file RemodelDesignMover.hh.

typedef protocols::moves::MoverOP protocols::forge::remodel::RemodelDesignMover::MoverOP

Definition at line 48 of file RemodelDesignMover.hh.

typedef core::pack::task::PackerTask protocols::forge::remodel::RemodelDesignMover::PackerTask

Definition at line 47 of file RemodelDesignMover.hh.

typedef core::pack::task::PackerTaskOP protocols::forge::remodel::RemodelDesignMover::PackerTaskOP

Definition at line 46 of file RemodelDesignMover.hh.

typedef core::pose::Pose protocols::forge::remodel::RemodelDesignMover::Pose

Definition at line 43 of file RemodelDesignMover.hh.

typedef core::Real protocols::forge::remodel::RemodelDesignMover::Real

Definition at line 39 of file RemodelDesignMover.hh.

typedef protocols::forge::remodel::RemodelData protocols::forge::remodel::RemodelDesignMover::RemodelData

Definition at line 49 of file RemodelDesignMover.hh.

typedef protocols::forge::remodel::WorkingRemodelSet protocols::forge::remodel::RemodelDesignMover::RemodelWorkingSet

Definition at line 50 of file RemodelDesignMover.hh.

typedef core::scoring::ScoreFunction protocols::forge::remodel::RemodelDesignMover::ScoreFunction

Definition at line 45 of file RemodelDesignMover.hh.

typedef core::scoring::ScoreFunctionOP protocols::forge::remodel::RemodelDesignMover::ScoreFunctionOP

Definition at line 44 of file RemodelDesignMover.hh.

typedef core::Size protocols::forge::remodel::RemodelDesignMover::Size

Definition at line 40 of file RemodelDesignMover.hh.

typedef protocols::moves::Mover protocols::forge::remodel::RemodelDesignMover::Super

private

Definition at line 35 of file RemodelDesignMover.hh.

Constructor & Destructor Documentation

protocols::forge::remodel::RemodelDesignMover::RemodelDesignMover ( )

Definition at line 73 of file RemodelDesignMover.cc.

References state_.

Referenced by clone(), and fresh_instance().

protocols::forge::remodel::RemodelDesignMover::RemodelDesignMover	(	RemodelData const &	remodel_data,
		RemodelWorkingSet const &	working_model,
		ScoreFunctionOP const &	sfxn
	)

value constructor

Definition at line 79 of file RemodelDesignMover.cc.

References archived_starting_task_, protocols::forge::remodel::RemodelData::blueprint, protocols::forge::remodel::WorkingRemodelSet::manager, remodel_data_, score_fxn_, protocols::forge::remodel::WorkingRemodelSet::task, protocols::forge::build::BuildManager::union_of_intervals_containing_undefined_positions(), and working_model_.

protocols::forge::remodel::RemodelDesignMover::~RemodelDesignMover ( )

virtual

copy constructor

default destructor

Definition at line 125 of file RemodelDesignMover.cc.

Member Function Documentation

void protocols::forge::remodel::RemodelDesignMover::apply ( Pose & pose)

virtual

bool protocols::forge::remodel::RemodelDesignMover::check_state ( )

Definition at line 237 of file RemodelDesignMover.cc.

References state_, and protocols::forge::remodel::TR().

Referenced by apply().

RemodelDesignMover::MoverOP protocols::forge::remodel::RemodelDesignMover::clone ( ) const

virtual

clone this object

Reimplemented from protocols::moves::Mover.

Definition at line 128 of file RemodelDesignMover.cc.

References RemodelDesignMover().

bool protocols::forge::remodel::RemodelDesignMover::find_disulfides_in_the_neighborhood	(	Pose &	pose,
		utility::vector1< std::pair< Size, Size > > &	disulf_partners
	)

Definition at line 505 of file RemodelDesignMover.cc.

References core::conformation::Residue::aa(), core::chemical::aa_gly, protocols::forge::remodel::RemodelData::disulfLandingRange, protocols::forge::remodel::RemodelData::disulfMobileRange, core::sequence::end, remodel_data_, core::pose::Pose::residue(), protocols::forge::remodel::run_calculator(), core::pose::Pose::total_residue(), protocols::forge::remodel::TR(), and core::conformation::Residue::xyz().

Referenced by protocols::forge::remodel::RemodelMover::apply().

RemodelDesignMover::MoverOP protocols::forge::remodel::RemodelDesignMover::fresh_instance ( ) const

virtual

create this type of object

Reimplemented from protocols::moves::Mover.

Definition at line 134 of file RemodelDesignMover.cc.

References RemodelDesignMover().

std::string protocols::forge::remodel::RemodelDesignMover::get_name ( ) const

virtual

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

Implements protocols::moves::Mover.

Definition at line 233 of file RemodelDesignMover.cc.

void protocols::forge::remodel::RemodelDesignMover::make_disulfide	(	Pose &	pose,
		utility::vector1< std::pair< Size, Size > > &	disulf_partners,
		core::kinematics::MoveMapOP	mm
	)

Definition at line 628 of file RemodelDesignMover.cc.

References core::pose::Pose::conformation(), core::conformation::form_disulfide(), core::util::rebuild_disulfide(), and protocols::forge::remodel::TR().

Referenced by protocols::forge::remodel::RemodelMover::apply().

void protocols::forge::remodel::RemodelDesignMover::mode1_packertask ( Pose & pose)

these are split up for convenience reasons, so one can bypass blueprint setting if needed be

Definition at line 641 of file RemodelDesignMover.cc.

References protocols::forge::methods::remodel_generic_taskfactory(), protocols::forge::remodel::run_calculator(), protocols::forge::remodel::WorkingRemodelSet::task, core::pose::Pose::total_residue(), protocols::forge::remodel::TR(), and working_model_.

Referenced by apply().

void protocols::forge::remodel::RemodelDesignMover::mode2_packertask ( Pose & pose)

Definition at line 660 of file RemodelDesignMover.cc.

References protocols::forge::methods::remodel_generic_taskfactory(), protocols::forge::remodel::run_calculator(), protocols::forge::remodel::WorkingRemodelSet::task, core::pose::Pose::total_residue(), protocols::forge::remodel::TR(), and working_model_.

Referenced by apply().

void protocols::forge::remodel::RemodelDesignMover::mode3_packertask ( Pose & pose)

Definition at line 679 of file RemodelDesignMover.cc.

References protocols::forge::methods::remodel_generic_taskfactory(), protocols::forge::remodel::run_calculator(), protocols::forge::remodel::WorkingRemodelSet::task, core::pose::Pose::total_residue(), protocols::forge::remodel::TR(), and working_model_.

Referenced by apply().

void protocols::forge::remodel::RemodelDesignMover::mode4_packertask ( Pose & pose)

Definition at line 711 of file RemodelDesignMover.cc.

References protocols::forge::remodel::WorkingRemodelSet::manualPackerTaskGen(), remodel_data_, protocols::forge::remodel::TR(), and working_model_.

Referenced by apply().

void protocols::forge::remodel::RemodelDesignMover::mode5_packertask ( Pose & pose)

Definition at line 719 of file RemodelDesignMover.cc.

References non_default_positions_, protocols::forge::methods::parse_resfile_string_with_no_lockdown(), protocols::forge::remodel::RemodelData::parsed_string_for_resfile, remodel_data_, protocols::forge::methods::remodel_generic_taskfactory(), protocols::forge::remodel::run_calculator(), protocols::forge::remodel::WorkingRemodelSet::task, core::pose::Pose::total_residue(), protocols::forge::remodel::TR(), and working_model_.

Referenced by apply(), and mode6_packertask().

void protocols::forge::remodel::RemodelDesignMover::mode6_packertask ( Pose & pose)

Definition at line 746 of file RemodelDesignMover.cc.

References mode5_packertask(), non_default_positions_, protocols::forge::remodel::WorkingRemodelSet::task, protocols::forge::remodel::TR(), and working_model_.

Referenced by apply().

void protocols::forge::remodel::RemodelDesignMover::reduce_task	(	Pose &	pose,
		PackerTaskOP &	task,
		bool	core,
		bool	boundary,
		bool	surface
	)

Definition at line 277 of file RemodelDesignMover.cc.

References core::sequence::end, core::pose::Pose::metric(), core::conformation::Residue::name(), protocols::sic_dock::neighbor_count(), core::pose::Pose::residue(), protocols::forge::remodel::run_calculator(), core::pose::Pose::total_residue(), and protocols::forge::remodel::TR().

Referenced by apply().

void protocols::forge::remodel::RemodelDesignMover::scorefunction ( ScoreFunctionOP const & sfxn)

Definition at line 768 of file RemodelDesignMover.cc.

References score_fxn_.

Referenced by protocols::forge::remodel::RemodelMover::apply().

void protocols::forge::remodel::RemodelDesignMover::set_state ( std::string state_tag)

Definition at line 247 of file RemodelDesignMover.cc.

References archived_starting_task_, state_, protocols::forge::remodel::WorkingRemodelSet::task, and working_model_.

Referenced by protocols::forge::remodel::RemodelEnzdesCstModule::apply(), protocols::forge::remodel::RemodelMover::apply(), protocols::forge::remodel::RemodelMover::design_refine(), and protocols::forge::remodel::RemodelMover::design_refine_seq_relax().

core::pack::task::PackerTaskOP & protocols::forge::remodel::RemodelDesignMover::task ( )

Definition at line 764 of file RemodelDesignMover.cc.

References protocols::forge::remodel::WorkingRemodelSet::task, and working_model_.

Member Data Documentation

PackerTaskOP protocols::forge::remodel::RemodelDesignMover::archived_starting_task_

private

Definition at line 96 of file RemodelDesignMover.hh.

Referenced by RemodelDesignMover(), and set_state().

utility::vector1<bool> protocols::forge::remodel::RemodelDesignMover::non_default_positions_

private

Definition at line 97 of file RemodelDesignMover.hh.

Referenced by mode5_packertask(), and mode6_packertask().

RemodelData protocols::forge::remodel::RemodelDesignMover::remodel_data_

private

Definition at line 94 of file RemodelDesignMover.hh.

Referenced by apply(), find_disulfides_in_the_neighborhood(), mode4_packertask(), mode5_packertask(), and RemodelDesignMover().

ScoreFunctionOP protocols::forge::remodel::RemodelDesignMover::score_fxn_

private

Definition at line 100 of file RemodelDesignMover.hh.

Referenced by apply(), RemodelDesignMover(), and scorefunction().

std::string protocols::forge::remodel::RemodelDesignMover::state_

private

Definition at line 98 of file RemodelDesignMover.hh.

Referenced by apply(), check_state(), RemodelDesignMover(), and set_state().

RemodelWorkingSet protocols::forge::remodel::RemodelDesignMover::working_model_

private

Definition at line 95 of file RemodelDesignMover.hh.

Referenced by apply(), mode1_packertask(), mode2_packertask(), mode3_packertask(), mode4_packertask(), mode5_packertask(), mode6_packertask(), RemodelDesignMover(), set_state(), and task().

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

src/protocols/forge/remodel/RemodelDesignMover.hh
src/protocols/forge/remodel/RemodelDesignMover.cc

Public Types

Public Member Functions

Private Types

Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation