a Task operation that will check whether the amino acid at a position is conserved in the sequence profile and has an unfavorable ddG when mutated to ala. all positions that match this criterion will get set to repacking. More...

#include <SeqprofConsensusOperation.hh>

Public Member Functions
	RestrictConservedLowDdgOperation ()

	~RestrictConservedLowDdgOperation ()

virtual TaskOperationOP	clone () const
	make clone More...

void	parse_tag (TagCOP tag, DataMap &)

virtual void	apply (Pose const &pose, PackerTask &task) const
	apply More...

bool	position_untouchable (core::Size seqpos, core::chemical::AA seqprof_wt) const
	returns true if seqpos has a sequence profile frequency > conservation_cutoff_ and an X->A ddG of > ddG_cutoff_ More...

core::chemical::AA	seqprof_wt_aa (core::Size seqpos) const

core::Real	position_ala_ddG (core::Size seqpos) const
	convenience function to query what the ddG is for a to ala mutation at a certain position More...

bool	verbose () const

Public Member Functions inherited from protocols::toolbox::task_operations::SeqprofConsensusOperation
	SeqprofConsensusOperation ()
	default constructor More...

	~SeqprofConsensusOperation ()
	destructor More...

void	parse_tag (TagCOP tag, DataMap &)

core::sequence::SequenceProfileCOP	seqprof () const

void	set_ignore_pose_profile_length_mismatch (bool const setting)

void	set_seqprof (core::sequence::SequenceProfileOP seqprof, bool reweight=false)
	Set the sequence profile. If reweight is true, convert the profile into per-residue probabilities first. More...

void	convert_scores_to_probabilities (bool const c)

bool	convert_scores_to_probabilities () const

RestrictToAlignedSegmentsOperationOP	restrict_to_aligned_segments () const

void	restrict_to_aligned_segments (RestrictToAlignedSegmentsOperationOP rtas)

core::Real	conservation_cutoff_aligned_segments () const

void	conservation_cutoff_aligned_segments (core::Real const c)

ProteinInterfaceDesignOperationOP	protein_interface_design () const

void	protein_interface_design (ProteinInterfaceDesignOperationOP pido)

core::Real	conservation_cutoff_protein_interface_design () const

void	conservation_cutoff_protein_interface_design (core::Real const c)

Private Attributes
std::string	ddG_predictions_filename_

std::map< core::Size, core::io::PositionDdGInfo::PositionDdGInfoOP >	position_ddGs_

core::Real	conservation_cutoff_

core::Real	ddG_cutoff_

bool	verbose_

Detailed Description

a Task operation that will check whether the amino acid at a position is conserved in the sequence profile and has an unfavorable ddG when mutated to ala. all positions that match this criterion will get set to repacking.

wt ala positions are set to repacking based on seqprof criterion only. If the input pose contains a forbidden (i.e. non wildtype ) residue at an untouchable position, the residue currently in the pose is also allowed.

Member Typedef Documentation

typedef SeqprofConsensusOperation protocols::toolbox::task_operations::RestrictConservedLowDdgOperation::Parent

Constructor & Destructor Documentation

protocols::toolbox::task_operations::RestrictConservedLowDdgOperation::RestrictConservedLowDdgOperation ( )

References ddg_predictions_file, ddG_predictions_filename_, file, utility::file::file_exists(), in, option, options, position_ddGs_, and core::io::PositionDdGInfo::read_ddg_predictions_file().

Referenced by clone().

protocols::toolbox::task_operations::RestrictConservedLowDdgOperation::~RestrictConservedLowDdgOperation ( )

Member Function Documentation

void protocols::toolbox::task_operations::RestrictConservedLowDdgOperation::apply	(	Pose const &	pose,
		PackerTask &	task
	)		const

virtual

apply

all AA that have a higher probability in the seqprofile than the native residue are allowed. probability also needs to be higher than min_aa_probability_

NOTE ON SYMMETRIC POSE BEHAVIOR: pssm files are usually for one chain only, therefore this task operation will only set the residue behavior for the first chain/asymetric unit. it could be possible to handle the symmetry setup here, i.e. set up the residue level task for every symmetric copy, but it's prolly better to let the symmetry machinery deal with that mode of packer task symmetrization should be intersection

Reimplemented from protocols::toolbox::task_operations::SeqprofConsensusOperation.

References core::chemical::ResidueType::aa(), core::chemical::ResidueType::is_protein(), core::pack::task::PackerTask::nonconst_residue_task(), core::chemical::num_canonical_aas, position_ddGs_, position_untouchable(), core::pose::Pose::residue_type(), core::pack::task::ResidueLevelTask::restrict_absent_canonical_aas(), core::pack::task::ResidueLevelTask::restrict_to_repacking(), protocols::toolbox::task_operations::SeqprofConsensusOperation::seqprof(), seqprof_wt_aa(), core::pose::Pose::total_residue(), and utility_exit_with_message.

core::pack::task::operation::TaskOperationOP protocols::toolbox::task_operations::RestrictConservedLowDdgOperation::clone ( ) const

virtual

make clone

clone

Reimplemented from protocols::toolbox::task_operations::SeqprofConsensusOperation.

References RestrictConservedLowDdgOperation().

void protocols::toolbox::task_operations::RestrictConservedLowDdgOperation::parse_tag	(	TagCOP	tag,
		DataMap &	datamap
	)

References conservation_cutoff_, ddG_cutoff_, ddG_predictions_filename_, protocols::toolbox::task_operations::SeqprofConsensusOperation::parse_tag(), position_ddGs_, core::io::PositionDdGInfo::read_ddg_predictions_file(), and verbose_.

core::Real protocols::toolbox::task_operations::RestrictConservedLowDdgOperation::position_ala_ddG ( core::Size seqpos ) const

convenience function to query what the ddG is for a to ala mutation at a certain position

References core::chemical::aa_ala, ddG_predictions_filename_, core::io::PositionDdGInfo::PositionDdGInfo::mutation_ddGs(), position_ddGs_, seqprof_wt_aa(), utility::to_string(), and utility_exit_with_message.

bool protocols::toolbox::task_operations::RestrictConservedLowDdgOperation::position_untouchable	(	core::Size	seqpos,
		core::chemical::AA	seqprof_wt
	)		const

returns true if seqpos has a sequence profile frequency > conservation_cutoff_ and an X->A ddG of > ddG_cutoff_

References core::chemical::aa_ala, conservation_cutoff_, ddG_cutoff_, ddG_predictions_filename_, core::io::PositionDdGInfo::PositionDdGInfo::mutation_ddGs(), position_ddGs_, profile, protocols::toolbox::task_operations::SeqprofConsensusOperation::seqprof(), utility::to_string(), protocols::toolbox::tr, utility_exit_with_message, verbose_, and core::io::PositionDdGInfo::PositionDdGInfo::wt_aa().

Referenced by apply().

core::chemical::AA protocols::toolbox::task_operations::RestrictConservedLowDdgOperation::seqprof_wt_aa ( core::Size seqpos ) const

References core::chemical::aa_from_oneletter_code(), and protocols::toolbox::task_operations::SeqprofConsensusOperation::seqprof().

Referenced by apply(), and position_ala_ddG().

bool protocols::toolbox::task_operations::RestrictConservedLowDdgOperation::verbose ( ) const

inline

Member Data Documentation

core::Real protocols::toolbox::task_operations::RestrictConservedLowDdgOperation::conservation_cutoff_

private

Referenced by parse_tag(), and position_untouchable().

core::Real protocols::toolbox::task_operations::RestrictConservedLowDdgOperation::ddG_cutoff_

private

Referenced by parse_tag(), and position_untouchable().

std::string protocols::toolbox::task_operations::RestrictConservedLowDdgOperation::ddG_predictions_filename_

private

Referenced by parse_tag(), position_ala_ddG(), position_untouchable(), and RestrictConservedLowDdgOperation().

std::map< core::Size, core::io::PositionDdGInfo::PositionDdGInfoOP > protocols::toolbox::task_operations::RestrictConservedLowDdgOperation::position_ddGs_

private

Referenced by apply(), parse_tag(), position_ala_ddG(), position_untouchable(), and RestrictConservedLowDdgOperation().

bool protocols::toolbox::task_operations::RestrictConservedLowDdgOperation::verbose_

private

Referenced by parse_tag(), and position_untouchable().

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

symlinks/rosetta/src/protocols/toolbox/task_operations/SeqprofConsensusOperation.hh
symlinks/rosetta/src/protocols/toolbox/task_operations/SeqprofConsensusOperation.cc

Public Types
typedef SeqprofConsensusOperation	Parent

Public Types inherited from protocols::toolbox::task_operations::SeqprofConsensusOperation
typedef std::string	String

typedef core::Real	Real

typedef core::pose::Pose	Pose

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

typedef core::pack::task::operation::TaskOperation	TaskOperation

typedef core::pack::task::operation::TaskOperationOP	TaskOperationOP

typedef TaskOperation	parent

typedef utility::tag::TagCOP	TagCOP

Public Types

Public Member Functions

Private Attributes

Detailed Description

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation