detects atomic contacts between two atoms of two residues More...

#include <AtomicDistanceFilter.hh>

Inheritance diagram for protocols::simple_filters::AtomicDistanceFilter:

Collaboration diagram for protocols::simple_filters::AtomicDistanceFilter:

Public Member Functions
	AtomicDistanceFilter ()
	default ctor More...

	AtomicDistanceFilter (core::Size const res1, core::Size const res2, std::string atom_desig1="CB", std::string atom_desig2="CB", bool as_type1=false, bool as_type2=false, core::Real const distance=4.0)

virtual bool	apply (core::pose::Pose const &pose) const

core::Real	compute (core::pose::Pose const &pose) const

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

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

virtual filters::FilterOP	clone () const

virtual filters::FilterOP	fresh_instance () const

virtual	~AtomicDistanceFilter ()

void	parse_my_tag (utility::tag::TagPtr const tag, protocols::moves::DataMap &, protocols::filters::Filters_map const &, protocols::moves::Movers_map const &, core::pose::Pose const &)

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

	Filter (std::string const &)

	Filter (Filter const &)

virtual	~Filter ()

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 void	apply (core::io::serialization::PipeMap &pmap)

virtual void	score (core::io::serialization::PipeMap &pmap)

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

virtual void	parse_def (utility::lua::LuaObject const &def, utility::lua::LuaObject const &score_fxns, utility::lua::LuaObject const &tasks)

virtual std::string	name () const

Private Types
typedef protocols::filters::Filter	parent

Private Attributes
core::Size	residue1_

core::Size	residue2_

std::string	atomdesg1_

std::string	atomdesg2_

bool	astype1_

bool	astype2_

core::Real	distance_

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

Detailed Description

detects atomic contacts between two atoms of two residues

Definition at line 34 of file AtomicDistanceFilter.hh.

Member Typedef Documentation

typedef protocols::filters::Filter protocols::simple_filters::AtomicDistanceFilter::parent

private

Definition at line 37 of file AtomicDistanceFilter.hh.

Constructor & Destructor Documentation

protocols::simple_filters::AtomicDistanceFilter::AtomicDistanceFilter ( )

default ctor

Definition at line 41 of file AtomicDistanceFilter.cc.

Referenced by clone(), protocols::simple_filters::AtomicDistanceFilterCreator::create_filter(), and fresh_instance().

protocols::simple_filters::AtomicDistanceFilter::AtomicDistanceFilter	(	core::Size const	res1,
		core::Size const	res2,
		std::string	atom_desig1 = `"CB"`,
		std::string	atom_desig2 = `"CB"`,
		bool	as_type1 = `false`,
		bool	as_type2 = `false`,
		core::Real const	distance = `4.0`
	)

Definition at line 46 of file AtomicDistanceFilter.cc.

virtual protocols::simple_filters::AtomicDistanceFilter::~AtomicDistanceFilter ( )

inlinevirtual

Definition at line 53 of file AtomicDistanceFilter.hh.

Member Function Documentation

bool protocols::simple_filters::AtomicDistanceFilter::apply ( core::pose::Pose const & pose) const

virtual

Returns: Whether the atom pair is within the cutoff

Implements protocols::filters::Filter.

Definition at line 58 of file AtomicDistanceFilter.cc.

References compute(), distance_, report(), and protocols::simple_filters::TR().

virtual filters::FilterOP protocols::simple_filters::AtomicDistanceFilter::clone ( ) const

inlinevirtual

Implements protocols::filters::Filter.

Definition at line 46 of file AtomicDistanceFilter.hh.

References AtomicDistanceFilter().

core::Real protocols::simple_filters::AtomicDistanceFilter::compute ( core::pose::Pose const & pose) const

Definition at line 67 of file AtomicDistanceFilter.cc.

References astype1_, astype2_, atomdesg1_, atomdesg2_, core::pose::Pose::n_residue(), core::pose::Pose::residue(), residue1_, residue2_, and protocols::simple_filters::TR().

Referenced by apply(), report(), and report_sm().

virtual filters::FilterOP protocols::simple_filters::AtomicDistanceFilter::fresh_instance ( ) const

inlinevirtual

Implements protocols::filters::Filter.

Definition at line 49 of file AtomicDistanceFilter.hh.

References AtomicDistanceFilter().

void protocols::simple_filters::AtomicDistanceFilter::parse_my_tag	(	utility::tag::TagPtr const	tag,
		protocols::moves::DataMap &	,
		protocols::filters::Filters_map const &	,
		protocols::moves::Movers_map const &	,
		core::pose::Pose const &	pose
	)