Rosetta  2020.37
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Public Member Functions | Static Public Member Functions | Private Attributes | List of all members
protocols::simple_filters::SimpleHbondsToAtomFilter Class Reference

Simple filter for detercting Hbonds to atom with energy < energy cutoff. More...

#include <SimpleHbondsToAtomFilter.hh>

Inheritance diagram for protocols::simple_filters::SimpleHbondsToAtomFilter:
Inheritance graph
[legend]

Public Member Functions

 SimpleHbondsToAtomFilter ()
 
 ~SimpleHbondsToAtomFilter () override
 
bool apply (core::pose::Pose const &pose) const override
 returns true if the structure passes the filter, false otherwise More...
 
core::Real report_sm (core::pose::Pose const &pose) const override
 required for reporting score values More...
 
void report (std::ostream &os, core::pose::Pose const &pose) const override
 allows printing data to a stream More...
 
std::string const & get_target_residue () const
 
void set_target_residue (std::string const &target_residue)
 
core::Size get_n_partners () const
 
void set_n_partners (core::Size n_partners)
 
std::string get_target_atom_name () const
 
void set_target_atom_name (std::string atom_name)
 
core::scoring::ScoreFunctionOP get_scorefxn () const
 
void set_scorefxn (core::scoring::ScoreFunctionOP scorefxn)
 
core::Real get_hb_e_cutoff () const
 
void set_hb_e_cutoff (core::Real hb_e_cutoff)
 
core::Size compute (core::pose::Pose const &pose) const
 
std::string name () const override
 
void parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data) override
 parse XML tag (to use this Filter in Rosetta Scripts) More...
 
protocols::filters::FilterOP fresh_instance () const override
 required in the context of the parser/scripting scheme More...
 
protocols::filters::FilterOP clone () const override
 required in the context of the parser/scripting scheme More...
 
- Public Member Functions inherited from protocols::filters::Filter
 Filter ()
 
 Filter (std::string const &)
 
 Filter (Filter const &)
 
 ~Filter () override
 
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 bool filter_provides_citation_info () const
 Does this filter provide information about how to cite it? More...
 
virtual utility::vector1
< basic::citation_manager::CitationCollectionCOP > 
provide_citation_info () const
 Provide the citation. More...
 
virtual bool filter_is_unpublished () const
 Does this filter indicate that it is unpublished (and, by extension, that the author should be included in publications resulting from it)? More...
 
virtual utility::vector1
< basic::citation_manager::UnpublishedModuleInfoCOP > 
provide_authorship_info_for_unpublished () const
 Provide a list of authors and their e-mail addresses, as strings. More...
 

Static Public Member Functions

static std::string class_name ()
 
static void provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd)
 

Private Attributes

std::string target_atom_name_
 
std::string target_residue_
 
core::Size n_partners_
 
core::scoring::ScoreFunctionOP scorefxn_
 
core::Real hb_e_cutoff_
 

Additional Inherited Members

- Protected Attributes inherited from protocols::filters::Filter
std::string scorename_
 

Detailed Description

Simple filter for detercting Hbonds to atom with energy < energy cutoff.

Constructor & Destructor Documentation

protocols::simple_filters::SimpleHbondsToAtomFilter::SimpleHbondsToAtomFilter ( )
protocols::simple_filters::SimpleHbondsToAtomFilter::~SimpleHbondsToAtomFilter ( )
overridedefault

Member Function Documentation

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

returns true if the structure passes the filter, false otherwise

Implements protocols::filters::Filter.

References compute(), and get_n_partners().

std::string protocols::simple_filters::SimpleHbondsToAtomFilter::class_name ( )
static
protocols::filters::FilterOP protocols::simple_filters::SimpleHbondsToAtomFilter::clone ( ) const
overridevirtual

required in the context of the parser/scripting scheme

Implements protocols::filters::Filter.

core::Size protocols::simple_filters::SimpleHbondsToAtomFilter::compute ( core::pose::Pose const &  pose) const
protocols::filters::FilterOP protocols::simple_filters::SimpleHbondsToAtomFilter::fresh_instance ( ) const
overridevirtual

required in the context of the parser/scripting scheme

Implements protocols::filters::Filter.

core::Real protocols::simple_filters::SimpleHbondsToAtomFilter::get_hb_e_cutoff ( ) const

References hb_e_cutoff_.

Referenced by compute().

core::Size protocols::simple_filters::SimpleHbondsToAtomFilter::get_n_partners ( ) const

References n_partners_.

Referenced by apply(), compute(), and parse_my_tag().

core::scoring::ScoreFunctionOP protocols::simple_filters::SimpleHbondsToAtomFilter::get_scorefxn ( ) const

References scorefxn_.

Referenced by compute().

std::string protocols::simple_filters::SimpleHbondsToAtomFilter::get_target_atom_name ( ) const

References target_atom_name_.

Referenced by compute(), and parse_my_tag().

std::string const & protocols::simple_filters::SimpleHbondsToAtomFilter::get_target_residue ( ) const

References target_residue_.

Referenced by compute(), and parse_my_tag().

std::string protocols::simple_filters::SimpleHbondsToAtomFilter::name ( ) const
overridevirtual

Reimplemented from protocols::filters::Filter.

References class_name().

void protocols::simple_filters::SimpleHbondsToAtomFilter::parse_my_tag ( utility::tag::TagCOP  tag,
basic::datacache::DataMap &  data 
)
overridevirtual
void protocols::simple_filters::SimpleHbondsToAtomFilter::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)
static
void protocols::simple_filters::SimpleHbondsToAtomFilter::report ( std::ostream &  os,
core::pose::Pose const &  pose 
) const
overridevirtual

allows printing data to a stream

Reimplemented from protocols::filters::Filter.

core::Real protocols::simple_filters::SimpleHbondsToAtomFilter::report_sm ( core::pose::Pose const &  pose) const
overridevirtual

required for reporting score values

Reimplemented from protocols::filters::Filter.

References compute().

void protocols::simple_filters::SimpleHbondsToAtomFilter::set_hb_e_cutoff ( core::Real  hb_e_cutoff)

References hb_e_cutoff_.

Referenced by parse_my_tag().

void protocols::simple_filters::SimpleHbondsToAtomFilter::set_n_partners ( core::Size  n_partners)

References n_partners_.

Referenced by parse_my_tag().

void protocols::simple_filters::SimpleHbondsToAtomFilter::set_scorefxn ( core::scoring::ScoreFunctionOP  scorefxn)

References scorefxn_.

Referenced by parse_my_tag().

void protocols::simple_filters::SimpleHbondsToAtomFilter::set_target_atom_name ( std::string  atom_name)

References target_atom_name_.

Referenced by parse_my_tag().

void protocols::simple_filters::SimpleHbondsToAtomFilter::set_target_residue ( std::string const &  target_residue)

References target_residue_.

Referenced by parse_my_tag().

Member Data Documentation

core::Real protocols::simple_filters::SimpleHbondsToAtomFilter::hb_e_cutoff_
private

Referenced by get_hb_e_cutoff(), and set_hb_e_cutoff().

core::Size protocols::simple_filters::SimpleHbondsToAtomFilter::n_partners_
private

Referenced by get_n_partners(), and set_n_partners().

core::scoring::ScoreFunctionOP protocols::simple_filters::SimpleHbondsToAtomFilter::scorefxn_
private

Referenced by get_scorefxn(), and set_scorefxn().

std::string protocols::simple_filters::SimpleHbondsToAtomFilter::target_atom_name_
private
std::string protocols::simple_filters::SimpleHbondsToAtomFilter::target_residue_
private

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