a container for managing BuildInstructions More...

#include <BuildManager.hh>

Inheritance diagram for protocols::forge::build::BuildManager:

Public Types
typedef core::Size	Size

typedef core::kinematics::MoveMap	MoveMap

typedef core::kinematics::MoveMapOP	MoveMapOP

typedef core::pose::Pose	Pose

typedef core::id::SequenceMapping	SequenceMapping

typedef core::id::SequenceMappingOP	SequenceMappingOP

typedef core::id::SequenceMappingCOP	SequenceMappingCOP

typedef utility::vector1< BuildInstructionOP >	BuildInstructionOPs

typedef BuildInstructionOPs::iterator	BIOPIterator

typedef BuildInstructionOPs::const_iterator	BIOPConstIterator

typedef std::pair< core::Size, core::Size >	DependencyEdge

typedef utility::vector1< DependencyEdge >	DependencyEdges

typedef std::set< core::Size >	Positions

typedef std::map< core::Size, core::Size >	Original2Modified

typedef std::map< core::Size, core::Size >	Modified2Original

typedef std::map< Interval, Positions >	Interval2Positions

typedef std::map< Interval, Interval >	Interval2Interval

typedef std::map< Interval, MoveMap >	Interval2MoveMap

typedef std::string	String

Public Member Functions
	BuildManager ()
	default constructor More...

	BuildManager (BuildManager const &rval)
	copy constructor More...

	~BuildManager () override
	default destructor More...

BuildManager &	operator= (BuildManager const &rval)
	copy assignment More...

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

virtual BuildManagerOP	create () const
	create a new instance of this type of object More...

void	reset_accounting ()
	reset all accounting info (intervals, positions, etc) to initial state More...

void	add (BuildInstructionOP bi)
	add an instruction directly (no copy) More...

void	clear ()
	clear all instructions More...

core::Size	size () const
	current number of instructions More...

bool	empty () const
	no instructions? More...

BIOPConstIterator	begin () const
	const iterator pointing to the first instruction More...

BIOPConstIterator	end () const
	const iterator pointing just beyond the last instruction More...

void	create_directed_dependency (BuildInstructionOP u, BuildInstructionOP v)
	create a directed dependency: instruction 'u' must complete before instruction 'v' can complete, i.e. 'v' depends on 'u' More...

core::Size	n_dependencies () const
	the number of dependencies currently defined (i.e. # of edges in the dependency graph) More...

bool	dependencies_exist () const
	have dependencies been defined? More...

core::Size	clear_dependencies ()
	clear all dependencies More...

Original2Modified	modify (Pose &pose)
	modify the pose using the instructions in this container More...

core::Size	dummy_modify (core::Size const nres)
	a dry run of modify() with an all-ala helical Pose of the given length More...

bool	compatibility_check () const
	check if instruction regions are compatible with each other More...

MoveMap	movemap () const
	return the combined movemap from all instructions in this manager More...

MoveMapOP	movemap_as_OP () const

SequenceMappingCOP	sequence_mapping () const
	SequenceMapping consistent with the original -> modified mapping from the most recent modify() call. More...

Original2Modified const &	original2modified () const
	return a map translating original residue -> modified residue for positions that existed within both the original Pose and modified Pose More...

Interval2Interval	original2modified_intervals () const
	return a map translating original intervals to modified intervals More...

Original2Modified	original2modified_interval_endpoints () const
	return a map translating original interval endpoints to modified interval endpoints More...

Interval2Interval	modified2original_intervals () const
	return a map translating modified intervals to original intervals More...

Modified2Original	modified2original_interval_endpoints () const
	return a map translating modified interval endpoints to original interval endpoints More...

std::set< Interval >	intervals () const
	return all modified intervals More...

std::set< Interval >	intervals_without_valid_original_equivalents () const
	return modified intervals that have no equivalent original interval in their BuildInstructions (original_interval_valid() = false) More...

std::set< Interval >	intervals_containing_preexisting_positions () const
	return all intervals containing positions that were pre-existing in the original Pose prior to calling modify() More...

std::set< Interval >	intervals_containing_new_positions () const
	return all intervals containing positions that are "new" and did not exist in the original Pose More...

std::set< Interval >	intervals_containing_defined_positions () const
	return all intervals containing positions with defined conformation More...

std::set< Interval >	intervals_containing_undefined_positions () const
	return all intervals containing positions with undefined conformation More...

std::set< Interval >	original_intervals_containing_kept_positions () const
	return all original intervals containing positions that will be kept by the BuildInstructions More...

std::set< Interval >	original_intervals_containing_deleted_positions () const
	return all original intervals containing positions that will be deleted by the BuildInstructions More...

Positions	positions () const
	return all positions within the modified intervals More...

Positions	preexisting_positions () const
	return the set of positions within the new regions that were pre-existing in the original Pose prior to calling modify() More...

Positions	new_positions () const
	return a copy of the set of positions that are "new" and did not exist in the original Pose. More...

Positions	defined_positions () const
	return a copy of the set of positions within the newly modified regions that have a defined conformation. E.g. existing or copied residues. More...

Positions	undefined_positions () const
	return a copy of the set of positions within the newly modified regions that have an undefined conformation. E.g. newly created residues. More...

Positions	union_of_intervals_containing_undefined_positions () const
	the positions representing the union of all intervals containing positions with undefined conformation More...

Positions	original_kept_positions () const
	return the set of positions within the original intervals that will be kept by the BuildInstructions More...

Positions	original_deleted_positions () const
	return set of positions within the original intervals that will be deleted by the BuildInstructions More...

Interval2Positions	modified_i2p_preexisting () const
	return a map from modified intervals to the set of pre-existing positions inside them More...

Interval2Positions	modified_i2p_new () const
	return a map from modified intervals to the set of "new" positions inside them that were not present in the original Pose More...

Interval2Positions	modified_i2p_defined () const
	return a map from modified intervals to the set of positions inside them that have defined conformation More...

Interval2Positions	modified_i2p_undefined () const
	return a map from modified intervals to the set of positions inside them that have undefined conformation More...

Interval2MoveMap	modified_interval2movemap () const
	return a map from modified intervals to their individual movemaps More...

Interval2Positions	original_i2p_kept () const
	return a map from original intervals to the set of positions inside them that will be kept by the BuildInstructions More...

Interval2Positions	original_i2p_deleted () const
	return a map from original intervals to the set of positions inside them that will be deleted by the BuildInstructions More...

Private Types
typedef utility::VirtualBase	Super

Private Member Functions
BIOPIterator	find_instruction (BuildInstructionCOP u)
	find the given instruction More...

BIOPConstIterator	find_instruction (BuildInstructionCOP u) const
	find the given instruction More...

DependencyEdges::iterator	find_dependency (BuildInstructionCOP u, BuildInstructionCOP v)
	find the given dependency More...

DependencyEdges::const_iterator	find_dependency (BuildInstructionCOP u, BuildInstructionCOP v) const
	find the given dependency More...

void	reconstruct_dependencies (DependencyEdges const &dependency_list)
	clear the current dependency list and reconstruct the dependencies using the given list More...

Private Attributes
BuildInstructionOPs	instructions_
	the list of BuildInstructions to apply More...

DependencyEdges	instruction_dependencies_
	list recording BuildInstruction inter-dependencies by index into instructions_ array More...

Original2Modified	original2modified_
	map translation old residue -> new residue for non-modified regions only More...

SequenceMappingOP	seqmap_
	SequenceMapping consistent with the old -> new mapping from the most recent modify() call. More...

bool	modify_was_successful_
	indicates modify() has been called and succeeded More...

Detailed Description

a container for managing BuildInstructions

Note: Compatibility checks wrt dependencies currently do not exist. It remains to be seen how to handle this.

Member Typedef Documentation

◆ BIOPConstIterator

typedef BuildInstructionOPs::const_iterator protocols::forge::build::BuildManager::BIOPConstIterator

◆ BIOPIterator

typedef BuildInstructionOPs::iterator protocols::forge::build::BuildManager::BIOPIterator

◆ BuildInstructionOPs

typedef utility::vector1< BuildInstructionOP > protocols::forge::build::BuildManager::BuildInstructionOPs

◆ DependencyEdge

typedef std::pair< core::Size, core::Size > protocols::forge::build::BuildManager::DependencyEdge

◆ DependencyEdges

typedef utility::vector1< DependencyEdge > protocols::forge::build::BuildManager::DependencyEdges

◆ Interval2Interval

typedef std::map< Interval, Interval > protocols::forge::build::BuildManager::Interval2Interval

◆ Interval2MoveMap

typedef std::map< Interval, MoveMap > protocols::forge::build::BuildManager::Interval2MoveMap

◆ Interval2Positions

typedef std::map< Interval, Positions > protocols::forge::build::BuildManager::Interval2Positions

◆ Modified2Original

typedef std::map< core::Size, core::Size > protocols::forge::build::BuildManager::Modified2Original

◆ MoveMap

typedef core::kinematics::MoveMap protocols::forge::build::BuildManager::MoveMap

◆ MoveMapOP

typedef core::kinematics::MoveMapOP protocols::forge::build::BuildManager::MoveMapOP

◆ Original2Modified

typedef std::map< core::Size, core::Size > protocols::forge::build::BuildManager::Original2Modified

◆ Pose

typedef core::pose::Pose protocols::forge::build::BuildManager::Pose

◆ Positions

typedef std::set< core::Size > protocols::forge::build::BuildManager::Positions

◆ SequenceMapping

typedef core::id::SequenceMapping protocols::forge::build::BuildManager::SequenceMapping

◆ SequenceMappingCOP

typedef core::id::SequenceMappingCOP protocols::forge::build::BuildManager::SequenceMappingCOP

◆ SequenceMappingOP

typedef core::id::SequenceMappingOP protocols::forge::build::BuildManager::SequenceMappingOP

◆ Size

typedef core::Size protocols::forge::build::BuildManager::Size

◆ String

typedef std::string protocols::forge::build::BuildManager::String

◆ Super

typedef utility::VirtualBase protocols::forge::build::BuildManager::Super

private

Constructor & Destructor Documentation

◆ BuildManager() [1/2]

protocols::forge::build::BuildManager::BuildManager ( )

default constructor

◆ BuildManager() [2/2]

protocols::forge::build::BuildManager::BuildManager ( BuildManager const & rval )

copy constructor

References add(), instruction_dependencies_, and reconstruct_dependencies().

◆ ~BuildManager()

protocols::forge::build::BuildManager::~BuildManager ( )

overridedefault

default destructor

Member Function Documentation

◆ add()

void protocols::forge::build::BuildManager::add ( BuildInstructionOP bi )

add an instruction directly (no copy)

References instructions_.

Referenced by protocols::fldsgn::BluePrintBDR::add_instruction(), protocols::forge::components::BDR::add_instruction(), BuildManager(), operator=(), and protocols::forge::remodel::RemodelWorkingSet::workingSetGen().

◆ begin()

BIOPConstIterator protocols::forge::build::BuildManager::begin ( ) const

inline

const iterator pointing to the first instruction

References instructions_.

Referenced by protocols::forge::components::VarLengthBuild::apply(), and compatibility_check().

◆ clear()

void protocols::forge::build::BuildManager::clear ( )

clear all instructions

References instruction_dependencies_, and instructions_.

Referenced by operator=().

◆ clear_dependencies()

BuildManager::Size protocols::forge::build::BuildManager::clear_dependencies ( )

clear all dependencies

Returns: number of dependencies dropped

References instruction_dependencies_, and instructions_.

Referenced by reconstruct_dependencies().

◆ clone()

BuildManagerOP protocols::forge::build::BuildManager::clone ( ) const

virtual

clone this object

◆ compatibility_check()

bool protocols::forge::build::BuildManager::compatibility_check ( ) const

check if instruction regions are compatible with each other

Returns: true if regions compatible, false if regions incompatible

References begin(), and end().

Referenced by modify().

◆ create()

BuildManagerOP protocols::forge::build::BuildManager::create ( ) const

virtual

create a new instance of this type of object

◆ create_directed_dependency()

void protocols::forge::build::BuildManager::create_directed_dependency	(	BuildInstructionOP	u,
		BuildInstructionOP	v
	)

create a directed dependency: instruction 'u' must complete before instruction 'v' can complete, i.e. 'v' depends on 'u'

References core::kinematics::distance(), find_instruction(), instruction_dependencies_, instructions_, and protocols::hybridization::u.

Referenced by protocols::fldsgn::BluePrintBDR::create_directed_dependency(), protocols::forge::components::BDR::create_directed_dependency(), and reconstruct_dependencies().

◆ defined_positions()

BuildManager::Positions protocols::forge::build::BuildManager::defined_positions ( ) const

return a copy of the set of positions within the newly modified regions that have a defined conformation. E.g. existing or copied residues.

Returns: If modify() has not been called will return an empty set.

References modify_was_successful_.

◆ dependencies_exist()

bool protocols::forge::build::BuildManager::dependencies_exist ( ) const

inline

have dependencies been defined?

References instruction_dependencies_.

◆ dummy_modify()

BuildManager::Size protocols::forge::build::BuildManager::dummy_modify ( core::Size const nres )

a dry run of modify() with an all-ala helical Pose of the given length

Parameters

[in] nres The length of the dummy structure to use.

Returns: The final length of the modified Pose.

Remarks: Use this to do a fake run of modify() if you need any position or mapping information prior to actually calling modify().

References instructions_, core::pose::make_pose_from_sequence(), modify(), core::pose::Pose::set_omega(), core::pose::Pose::set_phi(), core::pose::Pose::set_psi(), core::pose::Pose::set_secstruct(), and core::pose::Pose::size().

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

◆ empty()

bool protocols::forge::build::BuildManager::empty ( ) const

inline

no instructions?

References instructions_.

Referenced by protocols::forge::components::VarLengthBuild::apply().

◆ end()

BIOPConstIterator protocols::forge::build::BuildManager::end ( ) const

inline

const iterator pointing just beyond the last instruction

References instructions_.

Referenced by compatibility_check().

◆ find_dependency() [1/2]

BuildManager::DependencyEdges::iterator protocols::forge::build::BuildManager::find_dependency	(	BuildInstructionCOP	u,
		BuildInstructionCOP	v
	)

private

find the given dependency

find the edge specifying the given dependency

Returns: iterator pointing to the DependencyEdge if found, otherwise the 'end' iterator

References instruction_dependencies_, instructions_, and protocols::hybridization::u.

◆ find_dependency() [2/2]

BuildManager::DependencyEdges::const_iterator protocols::forge::build::BuildManager::find_dependency	(	BuildInstructionCOP	u,
		BuildInstructionCOP	v
	)		const

private

find the given dependency

Returns: const iterator pointing to the DependencyEdge if found, otherwise the 'end' const iterator

References instruction_dependencies_, instructions_, and protocols::hybridization::u.

◆ find_instruction() [1/2]

BuildManager::BIOPIterator protocols::forge::build::BuildManager::find_instruction ( BuildInstructionCOP u )

private

find the given instruction

Returns: iterator pointing to the BuildInstructionOP if found, otherwise the 'end' iterator

References instructions_, and protocols::hybridization::u.

Referenced by create_directed_dependency().

◆ find_instruction() [2/2]

BuildManager::BIOPConstIterator protocols::forge::build::BuildManager::find_instruction ( BuildInstructionCOP u ) const

private

find the given instruction

Returns: iterator pointing to the BuildInstructionCOP if found, otherwise the 'end' iterator

References instructions_, and protocols::hybridization::u.

◆ intervals()

std::set< Interval > protocols::forge::build::BuildManager::intervals ( ) const

return all modified intervals

Remarks: Since this encompasses everything this is typically not useful except for overall tracking purposes.

Returns: If modify() has not been called will return an empty set.

References protocols::forge::build::BuildInstruction::interval(), and modify_was_successful_.

Referenced by intervals_containing_defined_positions(), intervals_containing_new_positions(), intervals_containing_preexisting_positions(), intervals_containing_undefined_positions(), intervals_without_valid_original_equivalents(), original_intervals_containing_deleted_positions(), and original_intervals_containing_kept_positions().

◆ intervals_containing_defined_positions()

std::set< Interval > protocols::forge::build::BuildManager::intervals_containing_defined_positions ( ) const

return all intervals containing positions with defined conformation

Returns: If modify() has not been called will return an empty set.

References protocols::forge::build::BuildInstruction::defined_positions(), protocols::forge::build::BuildInstruction::interval(), intervals(), and modify_was_successful_.

◆ intervals_containing_new_positions()

std::set< Interval > protocols::forge::build::BuildManager::intervals_containing_new_positions ( ) const

return all intervals containing positions that are "new" and did not exist in the original Pose

Returns: If modify() has not been called will return an empty set.

References protocols::forge::build::BuildInstruction::interval(), intervals(), modify_was_successful_, and protocols::forge::build::BuildInstruction::new_positions().

◆ intervals_containing_preexisting_positions()

std::set< Interval > protocols::forge::build::BuildManager::intervals_containing_preexisting_positions ( ) const

return all intervals containing positions that were pre-existing in the original Pose prior to calling modify()

Returns: If modify() has not been called will return an empty set.

References protocols::forge::build::BuildInstruction::interval(), intervals(), modify_was_successful_, and protocols::forge::build::BuildInstruction::preexisting_positions().

◆ intervals_containing_undefined_positions()

std::set< Interval > protocols::forge::build::BuildManager::intervals_containing_undefined_positions ( ) const

return all intervals containing positions with undefined conformation

Remarks: typically used to define intervals appropriate for loop modeling

Returns: If modify() has not been called will return an empty set.

References protocols::forge::build::BuildInstruction::interval(), intervals(), modify_was_successful_, and protocols::forge::build::BuildInstruction::undefined_positions().

Referenced by protocols::forge::components::VarLengthBuild::apply(), protocols::forge::components::VarLengthBuild::centroid_build(), protocols::forge::remodel::RemodelMover::centroid_build(), protocols::forge::remodel::RemodelMover::confirm_sequence(), protocols::forge::components::BDR::design_refine(), protocols::forge::remodel::RemodelMover::design_refine(), protocols::forge::remodel::RemodelMover::design_refine_cart_relax(), and protocols::forge::remodel::RemodelMover::design_refine_seq_relax().

◆ intervals_without_valid_original_equivalents()

std::set< Interval > protocols::forge::build::BuildManager::intervals_without_valid_original_equivalents ( ) const

return modified intervals that have no equivalent original interval in their BuildInstructions (original_interval_valid() = false)

Remarks: This is for cases such as insertions where there is no equivalent original region.

Returns: If modify() has not been called will return an empty set.

References protocols::forge::build::BuildInstruction::interval(), intervals(), modify_was_successful_, and protocols::forge::build::BuildInstruction::original_interval_valid().

◆ modified2original_interval_endpoints()

BuildManager::Modified2Original protocols::forge::build::BuildManager::modified2original_interval_endpoints ( ) const

return a map translating modified interval endpoints to original interval endpoints

Remarks: modified intervals with no equivalent original interval (e.g. cases such as insertions) will not appear in this map

Returns: map; empty if modify() has not yet been called

Remarks: modified intervals with no equivalent original interval (e.g. cases such as insertions) will not appear in this map

References protocols::forge::build::BuildInstruction::interval(), protocols::forge::build::Interval::left, modify_was_successful_, protocols::forge::build::BuildInstruction::original_interval(), protocols::forge::build::BuildInstruction::original_interval_valid(), and protocols::forge::build::Interval::right.

◆ modified2original_intervals()

BuildManager::Interval2Interval protocols::forge::build::BuildManager::modified2original_intervals ( ) const

return a map translating modified intervals to original intervals

Remarks: modified intervals with no equivalent original interval (e.g. cases such as insertions) will not appear in this map

Returns: map; empty if modify() has not yet been called

References protocols::forge::build::BuildInstruction::interval(), modify_was_successful_, protocols::forge::build::BuildInstruction::original_interval(), and protocols::forge::build::BuildInstruction::original_interval_valid().

◆ modified_i2p_defined()

BuildManager::Interval2Positions protocols::forge::build::BuildManager::modified_i2p_defined ( ) const

return a map from modified intervals to the set of positions inside them that have defined conformation

Returns: If modify() has not been called will return an empty map.

References protocols::forge::build::BuildInstruction::defined_positions(), protocols::forge::build::BuildInstruction::interval(), and modify_was_successful_.

◆ modified_i2p_new()

BuildManager::Interval2Positions protocols::forge::build::BuildManager::modified_i2p_new ( ) const

return a map from modified intervals to the set of "new" positions inside them that were not present in the original Pose

Returns: If modify() has not been called will return an empty map.

References protocols::forge::build::BuildInstruction::interval(), modify_was_successful_, and protocols::forge::build::BuildInstruction::new_positions().

◆ modified_i2p_preexisting()

BuildManager::Interval2Positions protocols::forge::build::BuildManager::modified_i2p_preexisting ( ) const

return a map from modified intervals to the set of pre-existing positions inside them

Returns: If modify() has not been called will return an empty map.

References protocols::forge::build::BuildInstruction::interval(), modify_was_successful_, and protocols::forge::build::BuildInstruction::preexisting_positions().

◆ modified_i2p_undefined()

BuildManager::Interval2Positions protocols::forge::build::BuildManager::modified_i2p_undefined ( ) const

return a map from modified intervals to the set of positions inside them that have undefined conformation

Returns: If modify() has not been called will return an empty map.

References protocols::forge::build::BuildInstruction::interval(), modify_was_successful_, and protocols::forge::build::BuildInstruction::undefined_positions().

◆ modified_interval2movemap()

BuildManager::Interval2MoveMap protocols::forge::build::BuildManager::modified_interval2movemap ( ) const

return a map from modified intervals to their individual movemaps

Returns: If modify() has not been called will return an empty map.

References protocols::forge::build::BuildInstruction::interval(), modify_was_successful_, and protocols::forge::build::BuildInstruction::movemap().

◆ modify()

BuildManager::Original2Modified protocols::forge::build::BuildManager::modify ( Pose & pose )

modify the pose using the instructions in this container

Parameters

[in,out] pose the Pose to modify

Returns: a map translating original residue -> modified residue for positions that existed within both the original Pose and modified Pose

References core::conformation::Residue::aa(), core::chemical::aa_vrt, core::kinematics::FoldTree::add_edge(), protocols::loops::Loops::add_loop(), core::pose::add_variant_type_to_pose_residue(), core::pose::Pose::append_residue_by_jump(), core::conformation::Conformation::chains_from_termini(), protocols::forge::methods::closed_range(), compatibility_check(), core::pose::Pose::conformation(), core::conformation::ResidueFactory::create_residue(), core::pose::Pose::fold_tree(), core::conformation::get_anchor_atomno(), instructions_, core::chemical::LOWER_TERMINUS_VARIANT, protocols::forge::methods::make_star_foldtree(), protocols::forge::build::BuildInstruction::modify(), protocols::forge::build::BuildInstruction::modify_was_successful(), modify_was_successful_, protocols::simple_filters::ne, protocols::forge::build::BuildInstruction::new_positions(), original2modified_, original2modified_interval_endpoints(), protocols::forge::build::BuildInstruction::original_deleted_positions(), core::kinematics::Edge::PEPTIDE, core::kinematics::FoldTree::reorder(), reset_accounting(), core::pose::Pose::residue(), seqmap_, core::pose::Pose::size(), protocols::forge::build::TR(), core::chemical::UPPER_TERMINUS_VARIANT, and core::pose::virtual_type_for_pose().

Referenced by protocols::forge::components::VarLengthBuild::apply(), protocols::forge::remodel::RemodelMover::apply(), protocols::fldsgn::BluePrintBDR::centroid_build(), protocols::forge::components::BDR::centroid_build(), and dummy_modify().

◆ movemap()

BuildManager::MoveMap protocols::forge::build::BuildManager::movemap ( ) const

return the combined movemap from all instructions in this manager

Returns: If modify() has not been called will return an empty MoveMap.

References movemap_as_OP().

Referenced by protocols::forge::remodel::RemodelMover::apply(), protocols::forge::components::VarLengthBuild::centroid_build(), protocols::forge::remodel::RemodelMover::confirm_sequence(), protocols::forge::remodel::RemodelMover::design_refine(), and protocols::forge::remodel::RemodelMover::design_refine_cart_relax().

◆ movemap_as_OP()

BuildManager::MoveMapOP protocols::forge::build::BuildManager::movemap_as_OP ( ) const

References modify_was_successful_.

Referenced by protocols::forge::components::BDR::design_refine(), and movemap().

◆ n_dependencies()

core::Size protocols::forge::build::BuildManager::n_dependencies ( ) const

inline

the number of dependencies currently defined (i.e. # of edges in the dependency graph)

References instruction_dependencies_.

◆ new_positions()

BuildManager::Positions protocols::forge::build::BuildManager::new_positions ( ) const

return a copy of the set of positions that are "new" and did not exist in the original Pose.

Returns: If modify() has not been called will return an empty set.

References modify_was_successful_.

Referenced by protocols::forge::components::VarLengthBuild::centroid_build(), and protocols::forge::components::BDR::design_refine().

◆ operator=()

BuildManager & protocols::forge::build::BuildManager::operator= ( BuildManager const & rval )

copy assignment

References add(), clear(), modify_was_successful_, original2modified_, reconstruct_dependencies(), and seqmap_.

◆ original2modified()

BuildManager::Original2Modified const & protocols::forge::build::BuildManager::original2modified ( ) const

return a map translating original residue -> modified residue for positions that existed within both the original Pose and modified Pose

Returns: map; empty if modify() has not yet been called

References original2modified_.

Referenced by protocols::forge::components::VarLengthBuild::apply(), protocols::fldsgn::BluePrintBDR::centroid_build(), protocols::forge::components::BDR::centroid_build(), and protocols::forge::components::VarLengthBuild::centroid_build().

◆ original2modified_interval_endpoints()

BuildManager::Original2Modified protocols::forge::build::BuildManager::original2modified_interval_endpoints ( ) const

return a map translating original interval endpoints to modified interval endpoints

Remarks: modified intervals with no equivalent original interval (e.g. cases such as insertions) will not appear in this map

Returns: map; empty if modify() has not yet been called

References protocols::forge::build::BuildInstruction::interval(), protocols::forge::build::Interval::left, modify_was_successful_, protocols::forge::build::BuildInstruction::original_interval(), protocols::forge::build::BuildInstruction::original_interval_valid(), and protocols::forge::build::Interval::right.

Referenced by protocols::forge::components::BDR::design_refine(), protocols::forge::remodel::RemodelMover::design_refine(), protocols::forge::remodel::RemodelMover::design_refine_cart_relax(), protocols::forge::remodel::RemodelMover::design_refine_seq_relax(), and modify().

◆ original2modified_intervals()

BuildManager::Interval2Interval protocols::forge::build::BuildManager::original2modified_intervals ( ) const

return a map translating original intervals to modified intervals

Remarks: modified intervals with no equivalent original interval (e.g. cases such as insertions) will not appear in this map

Returns: map; empty if modify() has not yet been called

Remarks: modified intervals with no equivalent original intervals (e.g. cases such as insertions) will not appear in this map

Returns: map; empty if modify() has not yet been called

References protocols::forge::build::BuildInstruction::interval(), modify_was_successful_, protocols::forge::build::BuildInstruction::original_interval(), and protocols::forge::build::BuildInstruction::original_interval_valid().

◆ original_deleted_positions()

BuildManager::Positions protocols::forge::build::BuildManager::original_deleted_positions ( ) const

return set of positions within the original intervals that will be deleted by the BuildInstructions

Remarks: returns valid data even without calling modify()

◆ original_i2p_deleted()

BuildManager::Interval2Positions protocols::forge::build::BuildManager::original_i2p_deleted ( ) const

return a map from original intervals to the set of positions inside them that will be deleted by the BuildInstructions

Remarks: returns valid data even without calling modify()

References protocols::forge::build::BuildInstruction::original_deleted_positions(), and protocols::forge::build::BuildInstruction::original_interval().

◆ original_i2p_kept()

BuildManager::Interval2Positions protocols::forge::build::BuildManager::original_i2p_kept ( ) const

return a map from original intervals to the set of positions inside them that will be kept by the BuildInstructions

Remarks: returns valid data even without calling modify()

References protocols::forge::build::BuildInstruction::original_interval(), and protocols::forge::build::BuildInstruction::original_kept_positions().

◆ original_intervals_containing_deleted_positions()

std::set< Interval > protocols::forge::build::BuildManager::original_intervals_containing_deleted_positions ( ) const

return all original intervals containing positions that will be deleted by the BuildInstructions

Remarks: returns valid data even without calling modify()

References intervals(), protocols::forge::build::BuildInstruction::original_deleted_positions(), and protocols::forge::build::BuildInstruction::original_interval().

◆ original_intervals_containing_kept_positions()

std::set< Interval > protocols::forge::build::BuildManager::original_intervals_containing_kept_positions ( ) const

return all original intervals containing positions that will be kept by the BuildInstructions

Remarks: returns valid data even without calling modify()

References intervals(), protocols::forge::build::BuildInstruction::original_interval(), and protocols::forge::build::BuildInstruction::original_kept_positions().

◆ original_kept_positions()

BuildManager::Positions protocols::forge::build::BuildManager::original_kept_positions ( ) const

return the set of positions within the original intervals that will be kept by the BuildInstructions

Remarks: returns valid data even without calling modify()

◆ positions()

BuildManager::Positions protocols::forge::build::BuildManager::positions ( ) const

return all positions within the modified intervals

Remarks: Since this encompasses everything this is typically not useful except for overall tracking purposes.

Returns: If modify() has not been called will return an empty set.

References protocols::forge::methods::insert_closed_range(), protocols::forge::build::Interval::left, modify_was_successful_, and protocols::forge::build::Interval::right.

◆ preexisting_positions()

BuildManager::Positions protocols::forge::build::BuildManager::preexisting_positions ( ) const

return the set of positions within the new regions that were pre-existing in the original Pose prior to calling modify()

Returns: If modify() has not been called will return an empty set.

References modify_was_successful_.

◆ reconstruct_dependencies()

void protocols::forge::build::BuildManager::reconstruct_dependencies ( DependencyEdges const & dependency_list )

private

clear the current dependency list and reconstruct the dependencies using the given list

References clear_dependencies(), create_directed_dependency(), and instructions_.

Referenced by BuildManager(), and operator=().

◆ reset_accounting()

void protocols::forge::build::BuildManager::reset_accounting ( )

reset all accounting info (intervals, positions, etc) to initial state

References instructions_, modify_was_successful_, original2modified_, and seqmap_.

Referenced by modify().

◆ sequence_mapping()

BuildManager::SequenceMappingCOP protocols::forge::build::BuildManager::sequence_mapping ( ) const

SequenceMapping consistent with the original -> modified mapping from the most recent modify() call.

Returns: valid Sequence mapping if modify() was called; otherwise returns NULL

Remarks: This mapping contains the same information as original2modified() combined with original2modified_interval_endpoints().

References seqmap_.

◆ size()

core::Size protocols::forge::build::BuildManager::size ( ) const

inline

current number of instructions

References instructions_.

Referenced by protocols::forge::remodel::RemodelMover::apply(), and protocols::fldsgn::BluePrintBDR::instruction_size().

◆ undefined_positions()

BuildManager::Positions protocols::forge::build::BuildManager::undefined_positions ( ) const

return a copy of the set of positions within the newly modified regions that have an undefined conformation. E.g. newly created residues.

Returns: If modify() has not been called will return an empty set.

References modify_was_successful_.

◆ union_of_intervals_containing_undefined_positions()

BuildManager::Positions protocols::forge::build::BuildManager::union_of_intervals_containing_undefined_positions ( ) const

the positions representing the union of all intervals containing positions with undefined conformation

Remarks: Useful as a reference for defining neighborhoods around loop modeled regions.

Returns: If modify() has not been called will return an empty set.

References protocols::forge::methods::insert_closed_range(), protocols::forge::build::BuildInstruction::interval(), protocols::forge::build::Interval::left, modify_was_successful_, protocols::forge::build::Interval::right, and protocols::forge::build::BuildInstruction::undefined_positions().

Referenced by protocols::forge::components::BDR::apply(), protocols::forge::remodel::RemodelMover::apply(), and protocols::forge::remodel::RemodelDesignMover::RemodelDesignMover().

Member Data Documentation

◆ instruction_dependencies_

DependencyEdges protocols::forge::build::BuildManager::instruction_dependencies_

private

list recording BuildInstruction inter-dependencies by index into instructions_ array

Remarks: For each pair "first,second" in the list, the instruction with index "first" must complete before the instruction with index "second" I.e. "second" depends on "first".

Referenced by BuildManager(), clear(), clear_dependencies(), create_directed_dependency(), dependencies_exist(), find_dependency(), and n_dependencies().

◆ instructions_

BuildInstructionOPs protocols::forge::build::BuildManager::instructions_

private

the list of BuildInstructions to apply

Referenced by add(), begin(), clear(), clear_dependencies(), create_directed_dependency(), dummy_modify(), empty(), end(), find_dependency(), find_instruction(), modify(), reconstruct_dependencies(), reset_accounting(), and size().

◆ modify_was_successful_

bool protocols::forge::build::BuildManager::modify_was_successful_

private

◆ original2modified_

Original2Modified protocols::forge::build::BuildManager::original2modified_

private

map translation old residue -> new residue for non-modified regions only

Remarks: only filled in after modify() called

Referenced by modify(), operator=(), original2modified(), and reset_accounting().

◆ seqmap_

SequenceMappingOP protocols::forge::build::BuildManager::seqmap_

private

SequenceMapping consistent with the old -> new mapping from the most recent modify() call.

Referenced by modify(), operator=(), reset_accounting(), and sequence_mapping().

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

src/protocols/forge/build/BuildManager.hh
src/protocols/forge/build/BuildManager.cc

Public Types

Public Member Functions

Private Types

Private Member Functions

Private Attributes

Detailed Description

Member Typedef Documentation

◆ BIOPConstIterator

◆ BIOPIterator

◆ BuildInstructionOPs

◆ DependencyEdge

◆ DependencyEdges

◆ Interval2Interval

◆ Interval2MoveMap

◆ Interval2Positions

◆ Modified2Original

◆ MoveMap

◆ MoveMapOP

◆ Original2Modified

◆ Pose

◆ Positions

◆ SequenceMapping

◆ SequenceMappingCOP

◆ SequenceMappingOP

◆ Size

◆ String

◆ Super

Constructor & Destructor Documentation

◆ BuildManager() [1/2]

◆ BuildManager() [2/2]

◆ ~BuildManager()

Member Function Documentation

◆ add()

◆ begin()

◆ clear()

◆ clear_dependencies()

◆ clone()

◆ compatibility_check()

◆ create()

◆ create_directed_dependency()

◆ defined_positions()

◆ dependencies_exist()

◆ dummy_modify()

◆ empty()

◆ end()

◆ find_dependency() [1/2]

◆ find_dependency() [2/2]

◆ find_instruction() [1/2]

◆ find_instruction() [2/2]

◆ intervals()

◆ intervals_containing_defined_positions()

◆ intervals_containing_new_positions()

◆ intervals_containing_preexisting_positions()

◆ intervals_containing_undefined_positions()

◆ intervals_without_valid_original_equivalents()

◆ modified2original_interval_endpoints()

◆ modified2original_intervals()

◆ modified_i2p_defined()

◆ modified_i2p_new()

◆ modified_i2p_preexisting()

◆ modified_i2p_undefined()

◆ modified_interval2movemap()

◆ modify()

◆ movemap()

◆ movemap_as_OP()

◆ n_dependencies()

◆ new_positions()

◆ operator=()

◆ original2modified()

◆ original2modified_interval_endpoints()

◆ original2modified_intervals()

◆ original_deleted_positions()

◆ original_i2p_deleted()

◆ original_i2p_kept()

◆ original_intervals_containing_deleted_positions()

◆ original_intervals_containing_kept_positions()

◆ original_kept_positions()

◆ positions()

◆ preexisting_positions()

◆ reconstruct_dependencies()