Base class for GraftMovers. Created for simplicity and control for C++ programmer, as well as PyRosetta user. More...

#include <GraftMoverBase.hh>

Inheritance diagram for protocols::grafting::GraftMoverBase:

Collaboration diagram for protocols::grafting::GraftMoverBase:

Public Member Functions
	GraftMoverBase (Size const start, Size const end, std::string mover_name)
	Start and end are the residue numbers you want your insert to go between. start->Insert<-end. More...

virtual	~GraftMoverBase ()
	copy ctor More...

virtual void	set_piece (Pose &piece, Size Nter_overhang, Size Cter_overhang)
	Sets the piece that will be inserted, and any overhang residues. More...

virtual void	set_insert_region (Size const start, Size const end)
	Set the region if changed since construction. More...

virtual void	set_cen_scorefunction (core::scoring::ScoreFunctionOP score)

virtual void	set_fa_scorefunction (core::scoring::ScoreFunctionOP score)

virtual void	set_default_fa_scorefunction ()
	Grabs the scorefunction from command line options. More...

virtual void	set_default_cen_scorefunction ()
	Grabs the cen scorefunction set in command line loops option group. More...

void	superimpose_overhangs_heavy (Pose const &pose, bool ca_only, bool silence_rms)
	uses rms_util to superimpose piece onto pose. Not run during apply for added control to user. More...

virtual std::string	get_name () const
	Return the name of the Mover. 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)

Mover &	operator= (Mover const &other)
	assignment operator More...

virtual core::Real	last_proposal_density_ratio ()

virtual void	apply (Pose &)=0

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 MoverOP	clone () const
	clone has to be overridden only if clone invocation is expected. More...

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...

virtual MoverOP	fresh_instance () const
	this is like clone(), except it generates a new mover object freshly created with the default ctor. This function should be pure virtual but that would disrupt the code base; MAKE SURE YOU DEFINE IT if you want to have your mover be a protocol handed to the job distributor (august 08 vintage). More...

void	set_current_job (protocols::jobdist::BasicJobCOP job)

jobdist::BasicJobCOP	get_current_job () const

Protected Member Functions
Pose	insert_piece (Pose const &pose)
	Steven Lewis' insertion method from insert_pose_into_pose. Wrapper to his function, using variables defined in this baseclass. More...

virtual core::Real	perturb_backbone_for_test (Pose &pose, MoveMapOP mm)
	Uses a small mover at high KT to perturb residues in the movemap for testing. More...

MoveMapOP	combine_movemaps (MoveMap const &scaffold_mm, MoveMap const &insert_mm)
	combines the two main movemaps to use after the insertion. More...

void	delete_overhang_residues ()
	deletes overhang residues of the pose piece set. Recommended use is within apply method More...

void	set_overhang (Size Nter_overhang, Size Cter_overhang)
	Set overhang residues. More...

virtual void	setup_movemap_and_regions (Pose &pose)
	sets up either the default movemap or a new combined movemap at apply time. Updates regions as needed. More...

virtual void	set_default_movemap ()
	Sets up the default movemap. More...

virtual void	set_regions_from_flexibility ()
	Sets up the regions at apply using insert variables and flexibility. More...

virtual void	set_regions_from_movemap (Pose &pose)
	Sets up region variables from the class movemap for the combined pose. More...

virtual void	setup_single_loop_single_arm_remodeling_foldtree (Pose &pose, Size const Nter_loop_start, Size const Cter_loop_end, bool loop_modeling=false)
	**Nter_loop_start-—>Piece-—> \| Cter_loop_end** Insert will move in cartesian space lower_cutpoint for CCD and loops is Cter_loop_end-1 More...

virtual void	setup_single_loop_double_arm_remodeling_foldtree (Pose &pose, Size const Nter_loop_start, Size const Cter_loop_end, bool loop_modeling=false)
	**Nter_loop_start-—>Piece \| <-—Nter_loop_end** Insert will move in cartesian space lower_cutpoint for CCD and loops is end_-1 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...

Protected Attributes
Pose	piece_

Size	start_
	Residue insertion will start from. More...

Size	end_
	Residue insertion will end before here. Updates after insertion. More...

Size	original_end_
	some functions need to only work on the original numbers. (combine movemaps) More...

Size	insertion_length_

core::scoring::ScoreFunctionOP	cen_scorefxn_

core::scoring::ScoreFunctionOP	fa_scorefxn_

Size	Nter_overhang_
	Number of overhang residues on N terminus. Updates on delete_overhang_residues. More...

Size	Cter_overhang_
	Number of overhang residues on C terminus. Updates on delete_overhang_residues. More...

MoveMapOP	movemap_

MoveMapOP	scaffold_movemap_

MoveMapOP	insert_movemap_

bool	use_default_movemap_

Size	Nter_scaffold_flexibility_

Size	Nter_insert_flexibility_

Size	Nter_loop_start_

Size	Nter_loop_end_

Size	Cter_scaffold_flexibility_

Size	Cter_insert_flexibility_

Size	Cter_loop_start_

Size	Cter_loop_end_

Additional Inherited Members
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

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...

Detailed Description

Base class for GraftMovers. Created for simplicity and control for C++ programmer, as well as PyRosetta user.

Feel free to add.

Definition at line 41 of file GraftMoverBase.hh.

Constructor & Destructor Documentation

protocols::grafting::GraftMoverBase::GraftMoverBase	(	Size const	start,
		Size const	end,
		std::string	mover_name
	)

Start and end are the residue numbers you want your insert to go between. start->Insert<-end.

Definition at line 68 of file GraftMoverBase.cc.

protocols::grafting::GraftMoverBase::~GraftMoverBase ( )

virtual

copy ctor

Definition at line 85 of file GraftMoverBase.cc.

Member Function Documentation

MoveMapOP protocols::grafting::GraftMoverBase::combine_movemaps	(	MoveMap const &	scaffold_mm,
		MoveMap const &	insert_mm
	)

protected

combines the two main movemaps to use after the insertion.

Pose piece must be set.

Definition at line 200 of file GraftMoverBase.cc.

References insertion_length_, core::kinematics::MoveMap::movemap_torsion_id_begin(), core::kinematics::MoveMap::movemap_torsion_id_end(), original_end_, start_, and protocols::TR().

Referenced by setup_movemap_and_regions().

void protocols::grafting::GraftMoverBase::delete_overhang_residues ( )

protected

deletes overhang residues of the pose piece set. Recommended use is within apply method

Definition at line 124 of file GraftMoverBase.cc.

References core::pose::Pose::conformation(), Cter_overhang_, core::conformation::Conformation::delete_residue_slow(), Nter_overhang_, piece_, set_overhang(), and core::pose::Pose::total_residue().

Referenced by insert_piece().

std::string protocols::grafting::GraftMoverBase::get_name ( ) const

virtual

Return the name of the Mover.

Implements protocols::moves::Mover.

Definition at line 468 of file GraftMoverBase.cc.

Pose protocols::grafting::GraftMoverBase::insert_piece ( Pose const & pose)

protected

Steven Lewis' insertion method from insert_pose_into_pose. Wrapper to his function, using variables defined in this baseclass.

Need to set piece to use. Deletes any overhang in piece. Deletes any region from start to end in pose. Updates end_. Recommended use is within apply method.

Definition at line 244 of file GraftMoverBase.cc.

References delete_overhang_residues(), protocols::grafting::delete_region(), end_, protocols::grafting::insert_pose_into_pose(), insertion_length_, core::chemical::LOWER_TERMINUS, piece_, core::pose::remove_variant_type_from_pose_residue(), start_, protocols::TR(), and core::chemical::UPPER_TERMINUS.

Referenced by protocols::grafting::AnchoredGraftMover::apply().

core::Real protocols::grafting::GraftMoverBase::perturb_backbone_for_test	(	Pose &	pose,
		MoveMapOP	mm
	)

protectedvirtual

Uses a small mover at high KT to perturb residues in the movemap for testing.

Definition at line 269 of file GraftMoverBase.cc.

References protocols::simple_moves::BackboneMover::angle_max(), protocols::simple_moves::BackboneMover::apply(), core::scoring::bb_rmsd_including_O(), and protocols::TR().

Referenced by protocols::grafting::AnchoredGraftMover::apply().

void protocols::grafting::GraftMoverBase::set_cen_scorefunction ( core::scoring::ScoreFunctionOP score)

virtual

Reimplemented in protocols::grafting::AnchoredGraftMover.

Definition at line 104 of file GraftMoverBase.cc.

References cen_scorefxn_.

void protocols::grafting::GraftMoverBase::set_default_cen_scorefunction ( )

virtual

Grabs the cen scorefunction set in command line loops option group.

Reimplemented in protocols::grafting::AnchoredGraftMover.

Definition at line 115 of file GraftMoverBase.cc.

References cen_scorefxn_, and protocols::loops::get_cen_scorefxn().

void protocols::grafting::GraftMoverBase::set_default_fa_scorefunction ( )

virtual

Grabs the scorefunction from command line options.

Definition at line 119 of file GraftMoverBase.cc.

References fa_scorefxn_, and core::scoring::getScoreFunction().

void protocols::grafting::GraftMoverBase::set_default_movemap ( )

protectedvirtual

Sets up the default movemap.

Definition at line 305 of file GraftMoverBase.cc.

References Cter_loop_end_, Cter_loop_start_, movemap_, Nter_loop_end_, Nter_loop_start_, and protocols::TR().

Referenced by setup_movemap_and_regions().

void protocols::grafting::GraftMoverBase::set_fa_scorefunction ( core::scoring::ScoreFunctionOP score)

virtual

Definition at line 109 of file GraftMoverBase.cc.

References fa_scorefxn_.

void protocols::grafting::GraftMoverBase::set_insert_region	(	Size const	start,
		Size const	end
	)

virtual

Set the region if changed since construction.

Definition at line 97 of file GraftMoverBase.cc.

References core::sequence::end, end_, original_end_, protocols::loops::start, and start_.

void protocols::grafting::GraftMoverBase::set_overhang	(	Size	Nter_overhang,
		Size	Cter_overhang
	)

protected

Set overhang residues.

Definition at line 142 of file GraftMoverBase.cc.

References Cter_overhang_, and Nter_overhang_.

Referenced by delete_overhang_residues().

void protocols::grafting::GraftMoverBase::set_piece	(	Pose &	piece,
		Size	Nter_overhang,
		Size	Cter_overhang
	)

virtual

Sets the piece that will be inserted, and any overhang residues.

Overhang will be deleted upon insertion. They are used for the base class function superimpose_overhangs. Useful if using Double loop methods which keep the insertion frozen in cartesian space.

Definition at line 89 of file GraftMoverBase.cc.

References Cter_overhang_, insertion_length_, Nter_overhang_, piece_, and core::pose::Pose::total_residue().

void protocols::grafting::GraftMoverBase::set_regions_from_flexibility ( )

protectedvirtual

Sets up the regions at apply using insert variables and flexibility.

Definition at line 319 of file GraftMoverBase.cc.

References Cter_insert_flexibility_, Cter_loop_end_, Cter_loop_start_, Cter_scaffold_flexibility_, insertion_length_, Nter_insert_flexibility_, Nter_loop_end_, Nter_loop_start_, Nter_scaffold_flexibility_, and start_.

Referenced by setup_movemap_and_regions().

void protocols::grafting::GraftMoverBase::set_regions_from_movemap ( Pose & pose)

protectedvirtual

Sets up region variables from the class movemap for the combined pose.

Definition at line 334 of file GraftMoverBase.cc.

References Cter_insert_flexibility_, Cter_loop_end_, Cter_loop_start_, insertion_length_, movemap_, Nter_insert_flexibility_, Nter_loop_end_, Nter_loop_start_, start_, core::pose::Pose::total_residue(), and protocols::TR().

Referenced by setup_movemap_and_regions().

void protocols::grafting::GraftMoverBase::setup_movemap_and_regions ( Pose & pose)

protectedvirtual

sets up either the default movemap or a new combined movemap at apply time. Updates regions as needed.

MOVEMAP and REGION SETUP Note: Only these functions interact with class variables defined here. To be used optionally in apply.

Definition at line 290 of file GraftMoverBase.cc.

References combine_movemaps(), Cter_loop_end_, insert_movemap_, movemap_, Nter_loop_start_, scaffold_movemap_, set_default_movemap(), set_regions_from_flexibility(), set_regions_from_movemap(), and use_default_movemap_.

Referenced by protocols::grafting::AnchoredGraftMover::apply().

void protocols::grafting::GraftMoverBase::setup_single_loop_double_arm_remodeling_foldtree	(	Pose &	pose,
		Size const	Nter_loop_start,
		Size const	Cter_loop_end,
		bool	loop_modeling = `false`
	)

protectedvirtual

****Nter_loop_start-—>Piece | <-—Nter_loop_end**** Insert will move in cartesian space lower_cutpoint for CCD and loops is end_-1

Definition at line 434 of file GraftMoverBase.cc.

References core::kinematics::FoldTree::clear(), end_, core::pose::Pose::fold_tree(), insertion_length_, piece_, core::pose::Pose::total_residue(), and protocols::TR().

Referenced by protocols::grafting::AnchoredGraftMover::apply().

void protocols::grafting::GraftMoverBase::setup_single_loop_single_arm_remodeling_foldtree	(	Pose &	pose,
		Size const	Nter_loop_start,
		Size const	Cter_loop_end,
		bool	loop_modeling = `false`
	)

protectedvirtual

****Nter_loop_start-—>Piece-—> | Cter_loop_end**** Insert will move in cartesian space lower_cutpoint for CCD and loops is Cter_loop_end-1

FOLDTREE SETUP. options depending on how you want your graft algorithm to work! —Indicates Flexible regions, | indicates cutpoint. Arrows are direction of ARMs used to close the loop in conjunction with algorithm. (CCD, KIC)

Definition at line 398 of file GraftMoverBase.cc.

References core::kinematics::FoldTree::clear(), core::pose::Pose::fold_tree(), core::pose::Pose::total_residue(), and protocols::TR().

Referenced by protocols::grafting::AnchoredGraftMover::apply().