#include <EnzFilters.hh>

Inheritance diagram for protocols::enzdes::EnzdesScorefileFilter:

Public Types
typedef protocols::filters::Filter	Filter

typedef protocols::filters::FilterOP	FilterOP

typedef protocols::filters::Filters_map	Filters_map

Public Member Functions
	EnzdesScorefileFilter ()

	EnzdesScorefileFilter (EnzdesScorefileFilter const &other)

	~EnzdesScorefileFilter ()

bool	apply (core::pose::Pose const &pose) const
	Returns true if the given pose passes the filter, false otherwise. More...

FilterOP	clone () const

FilterOP	fresh_instance () const

void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &, Filters_map const &, protocols::moves::Movers_map const &, core::pose::Pose const &pose)

void	set_cstio (toolbox::match_enzdes_util::EnzConstraintIOCOP enzcst_io)

void	examine_pose (core::pose::Pose const &pose) const

utility::vector1 < core::io::silent::SilentEnergy > const &	silent_Es () const

core::pose::PoseOP	rnl_pose ()

void	clear_rnl_pose ()
	clear rnl pose to save some memory More...

Public Member Functions inherited from protocols::filters::Filter
	Filter ()

	Filter (std::string const &)

	Filter (Filter const &)

virtual	~Filter ()

virtual void	report (std::ostream &, core::pose::Pose const &) const

virtual core::Real	report_sm (core::pose::Pose const &) const
	used to report filter internals through a score or silent file More...

virtual std::string	get_type () const

std::string	get_user_defined_name () const

void	set_user_defined_name (std::string const &name)

virtual void	clear ()
	used to clear internal variables if needed. Using fresh_instance is preferred since it's a pure virtual More...

virtual core::Real	score (core::pose::Pose &pose)

virtual std::string	name () const

Private Member Functions
void	initialize_value_evaluators_from_file (std::string const filename)

void	compute_metrics_for_residue_subset (std::string sub_name, bool separate_out_constraints, core::pose::Pose const &calc_pose, utility::vector1< core::Size > const &res_subset) const

void	setup_pose_metric_calculators (core::pose::Pose const &pose, bool separate_out_constraints) const
	function to setup residue specific calculators for all the catalytic residues and the ligand More...

Private Attributes
bool	no_packstat_calc_

bool	native_comparison_

bool	repack_no_lig_

bool	keep_rnl_pose_

core::pose::PoseOP	rnl_pose_

core::scoring::ScoreFunctionOP	sfxn_

toolbox::match_enzdes_util::EnzConstraintIOCOP	enzcst_io_

std::map< Size, utility::vector1< std::pair < std::string, std::string > > >	residue_calculators_

utility::vector1< std::pair < std::string, std::string > >	native_compare_calculators_

DesignVsNativeComparisonOP	native_comp_

utility::vector1 < core::io::silent::SilentEnergy >	silent_Es_

utility::vector1< std::string >	relevant_scoreterms_

utility::vector1< std::pair < core::Size, core::Size > >	spec_segments_

std::string	reqfile_name_

Static Private Attributes
static std::map< std::string, std::map< std::string, ValueEvaluator > >	evaluator_map_

Additional Inherited Members
Protected Attributes inherited from protocols::filters::Filter
std::string	scorename_

Detailed Description

brief Class that calculates silent energies for an enzdes type scorefile these silent energies can then be written into a scorefile. class is derived from Filter because eventually it should be possible to have this class read in a requirement file and return false if any of the silent energies don't have the required value

Member Typedef Documentation

typedef protocols::filters::Filter protocols::enzdes::EnzdesScorefileFilter::Filter

typedef protocols::filters::FilterOP protocols::enzdes::EnzdesScorefileFilter::FilterOP

typedef protocols::filters::Filters_map protocols::enzdes::EnzdesScorefileFilter::Filters_map

Constructor & Destructor Documentation

protocols::enzdes::EnzdesScorefileFilter::EnzdesScorefileFilter ( )

References native_comp_, native_compare_calculators_, native_comparison_, relevant_scoreterms_, residue_calculators_, silent_Es_, and spec_segments_.

Referenced by clone(), and fresh_instance().

protocols::enzdes::EnzdesScorefileFilter::EnzdesScorefileFilter ( EnzdesScorefileFilter const & other )

protocols::enzdes::EnzdesScorefileFilter::~EnzdesScorefileFilter ( )

Member Function Documentation

bool protocols::enzdes::EnzdesScorefileFilter::apply ( core::pose::Pose const & pose ) const

virtual

Returns true if the given pose passes the filter, false otherwise.

Implements protocols::filters::Filter.

References evaluator_map_, examine_pose(), reqfile_name_, silent_Es_, and protocols::enzdes::TR().

void protocols::enzdes::EnzdesScorefileFilter::clear_rnl_pose ( )

clear rnl pose to save some memory

References rnl_pose_.

FilterOP protocols::enzdes::EnzdesScorefileFilter::clone ( ) const

inlinevirtual

Implements protocols::filters::Filter.

References EnzdesScorefileFilter().

void protocols::enzdes::EnzdesScorefileFilter::compute_metrics_for_residue_subset	(	std::string	sub_name,
		bool	separate_out_constraints,
		core::pose::Pose const &	calc_pose,
		utility::vector1< core::Size > const &	res_subset
	)		const

private

References core::sequence::end, core::pose::Pose::energies(), core::pose::Pose::metric(), relevant_scoreterms_, residue_calculators_, core::scoring::Energies::residue_total_energies(), core::scoring::score_type_from_name(), silent_Es_, protocols::enzdes::enzutil::sum_constraint_scoreterms(), and core::scoring::Energies::weights().

Referenced by examine_pose().

void protocols::enzdes::EnzdesScorefileFilter::examine_pose ( core::pose::Pose const & pose ) const

References protocols::enzdes::RepackLigandSiteWithoutLigandMover::apply(), protocols::enzdes::enzutil::catalytic_res(), compute_metrics_for_residue_subset(), core::sequence::end, core::pose::Pose::energies(), enzcst_io_, protocols::toolbox::match_enzdes_util::get_enzdes_observer(), keep_rnl_pose_, native_comp_, native_compare_calculators_, native_comparison_, core::pose::Pose::observer_cache(), relevant_scoreterms_, repack_no_lig_, residue_calculators_, rnl_pose_, core::scoring::score_type_from_name(), protocols::enzdes::RepackLigandSiteWithoutLigandMover::set_cstio(), setup_pose_metric_calculators(), sfxn_, protocols::enzdes::RepackLigandSiteWithoutLigandMover::silent_Es(), silent_Es_, spec_segments_, core::pose::datacache::CacheableObserverType::SPECIAL_SEGMENTS_OBSERVER, protocols::enzdes::enzutil::sum_constraint_scoreterms(), core::id::to_string(), core::scoring::Energies::total_energies(), and core::scoring::Energies::weights().

Referenced by apply().

FilterOP protocols::enzdes::EnzdesScorefileFilter::fresh_instance ( ) const

inlinevirtual

Implements protocols::filters::Filter.

References EnzdesScorefileFilter().

void protocols::enzdes::EnzdesScorefileFilter::initialize_value_evaluators_from_file ( std::string const filename )

private

References protocols::enzdes::ValueEvaluator::EQUALS, evaluator_map_, protocols::enzdes::ValueEvaluator::LARGER, core::scoring::pair, protocols::enzdes::ValueEvaluator::SMALLER, protocols::sparta::split(), and protocols::enzdes::TR().

Referenced by parse_my_tag().

void protocols::enzdes::EnzdesScorefileFilter::parse_my_tag	(	utility::tag::TagCOP	tag,
		basic::datacache::DataMap &	,
		Filters_map const &	,
		protocols::moves::Movers_map const &	,
		core::pose::Pose const &	pose
	)

virtual

not implemented yet

Reimplemented from protocols::filters::Filter.

References initialize_value_evaluators_from_file(), and reqfile_name_.

core::pose::PoseOP protocols::enzdes::EnzdesScorefileFilter::rnl_pose ( )

References rnl_pose_.

void protocols::enzdes::EnzdesScorefileFilter::set_cstio ( toolbox::match_enzdes_util::EnzConstraintIOCOP enzcst_io )

References enzcst_io_.

void protocols::enzdes::EnzdesScorefileFilter::setup_pose_metric_calculators	(	core::pose::Pose const &	pose,
		bool	separate_out_constraints
	)		const

private

function to setup residue specific calculators for all the catalytic residues and the ligand

References core::scoring::angle_constraint, core::scoring::atom_pair_constraint, protocols::enzdes::enzutil::catalytic_res(), core::pose::Pose::chain(), core::scoring::coordinate_constraint, core::scoring::dihedral_constraint, core::pose::metrics::CalculatorFactory::Instance(), core::chemical::ResidueType::is_ligand(), core::chemical::ResidueType::is_protein(), native_compare_calculators_, native_comparison_, no_packstat_calc_, core::scoring::pair, core::pose::metrics::CalculatorFactory::register_calculator(), residue_calculators_, core::pose::Pose::residue_type(), spec_segments_, and core::id::to_string().

Referenced by examine_pose().

utility::vector1< core::io::silent::SilentEnergy > const& protocols::enzdes::EnzdesScorefileFilter::silent_Es ( ) const

inline

References silent_Es_.

Member Data Documentation

toolbox::match_enzdes_util::EnzConstraintIOCOP protocols::enzdes::EnzdesScorefileFilter::enzcst_io_

private

Referenced by examine_pose(), and set_cstio().

std::map< std::string, std::map< std::string, ValueEvaluator > > protocols::enzdes::EnzdesScorefileFilter::evaluator_map_

staticprivate

Referenced by apply(), and initialize_value_evaluators_from_file().

bool protocols::enzdes::EnzdesScorefileFilter::keep_rnl_pose_

private

Referenced by examine_pose().

DesignVsNativeComparisonOP protocols::enzdes::EnzdesScorefileFilter::native_comp_

private

Referenced by EnzdesScorefileFilter(), and examine_pose().

utility::vector1< std::pair< std::string, std::string > > protocols::enzdes::EnzdesScorefileFilter::native_compare_calculators_

mutableprivate

Referenced by EnzdesScorefileFilter(), examine_pose(), and setup_pose_metric_calculators().

bool protocols::enzdes::EnzdesScorefileFilter::native_comparison_

private

Referenced by EnzdesScorefileFilter(), examine_pose(), and setup_pose_metric_calculators().

bool protocols::enzdes::EnzdesScorefileFilter::no_packstat_calc_

private

Referenced by setup_pose_metric_calculators().

utility::vector1< std::string > protocols::enzdes::EnzdesScorefileFilter::relevant_scoreterms_

private

Referenced by compute_metrics_for_residue_subset(), EnzdesScorefileFilter(), and examine_pose().

bool protocols::enzdes::EnzdesScorefileFilter::repack_no_lig_

private

Referenced by examine_pose().

std::string protocols::enzdes::EnzdesScorefileFilter::reqfile_name_

private

Referenced by apply(), and parse_my_tag().

std::map< Size, utility::vector1< std::pair< std::string, std::string > > > protocols::enzdes::EnzdesScorefileFilter::residue_calculators_

mutableprivate

Referenced by compute_metrics_for_residue_subset(), EnzdesScorefileFilter(), examine_pose(), and setup_pose_metric_calculators().

core::pose::PoseOP protocols::enzdes::EnzdesScorefileFilter::rnl_pose_

mutableprivate

Referenced by clear_rnl_pose(), examine_pose(), and rnl_pose().

core::scoring::ScoreFunctionOP protocols::enzdes::EnzdesScorefileFilter::sfxn_

private

Referenced by examine_pose().

utility::vector1< core::io::silent::SilentEnergy > protocols::enzdes::EnzdesScorefileFilter::silent_Es_

mutableprivate

Referenced by apply(), compute_metrics_for_residue_subset(), EnzdesScorefileFilter(), examine_pose(), and silent_Es().

utility::vector1< std::pair< core::Size, core::Size > > protocols::enzdes::EnzdesScorefileFilter::spec_segments_

mutableprivate

Referenced by EnzdesScorefileFilter(), examine_pose(), and setup_pose_metric_calculators().

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

src/protocols/enzdes/EnzFilters.hh
src/protocols/enzdes/EnzFilters.cc

Public Types

Public Member Functions

Private Member Functions

Private Attributes

Static Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation