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Public Types | Public Member Functions | Static Public Member Functions | Private Attributes | List of all members
protocols::enzdes::LigInterfaceEnergyFilter Class Reference

#include <EnzFilters.hh>

Inheritance diagram for protocols::enzdes::LigInterfaceEnergyFilter:
Inheritance graph
[legend]

Public Types

typedef protocols::filters::Filter Filter
 
typedef
protocols::filters::FilterOP 
FilterOP
 

Public Member Functions

 LigInterfaceEnergyFilter ()
 
 LigInterfaceEnergyFilter (core::scoring::ScoreFunctionOP scorefxn, core::Real const threshold, bool const include_cstE=false, core::Size const rb_jump=1, core::Real const interface_distance_cutoff=8.0)
 
 LigInterfaceEnergyFilter (LigInterfaceEnergyFilter const &init)
 
bool apply (core::pose::Pose const &pose) const override
 Returns true if the given pose passes the filter, false otherwise. More...
 
FilterOP clone () const override
 
FilterOP fresh_instance () const override
 
void report (std::ostream &out, core::pose::Pose const &pose) const override
 
core::Real report_sm (core::pose::Pose const &pose) const override
 used to report filter internals through a score or silent file More...
 
core::Real compute (core::pose::Pose const &pose) const
 
core::Real constraint_energy (core::pose::Pose const &pose, int which_res) const
 
 ~LigInterfaceEnergyFilter () override
 
void parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &) override
 Called by FilterFactory when constructing new Filter. Takes care of the specific mover's parsing. More...
 
std::string name () const override
 
- 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 Does this filter indicate that it is unpublished (and, by extension, that the author should be included in publications resulting from it)?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

core::scoring::ScoreFunctionOP scorefxn_
 
core::Real threshold_
 
bool include_cstE_
 
core::Size rb_jump_
 
core::Real interface_distance_cutoff_
 

Additional Inherited Members

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

Member Typedef Documentation

Constructor & Destructor Documentation

protocols::enzdes::LigInterfaceEnergyFilter::LigInterfaceEnergyFilter ( )
inline
protocols::enzdes::LigInterfaceEnergyFilter::LigInterfaceEnergyFilter ( core::scoring::ScoreFunctionOP  scorefxn,
core::Real const  threshold,
bool const  include_cstE = false,
core::Size const  rb_jump = 1,
core::Real const  interface_distance_cutoff = 8.0 
)
protocols::enzdes::LigInterfaceEnergyFilter::LigInterfaceEnergyFilter ( LigInterfaceEnergyFilter const &  init)

References scorefxn_.

protocols::enzdes::LigInterfaceEnergyFilter::~LigInterfaceEnergyFilter ( )
overridedefault

Member Function Documentation

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

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

Implements protocols::filters::Filter.

References compute(), core::pose::Pose::conformation(), core::conformation::Conformation::num_chains(), threshold_, and protocols::enzdes::TR().

std::string protocols::enzdes::LigInterfaceEnergyFilter::class_name ( )
static
FilterOP protocols::enzdes::LigInterfaceEnergyFilter::clone ( ) const
inlineoverridevirtual
core::Real protocols::enzdes::LigInterfaceEnergyFilter::compute ( core::pose::Pose const &  pose) const
core::Real protocols::enzdes::LigInterfaceEnergyFilter::constraint_energy ( core::pose::Pose const &  pose,
int  which_res 
) const
FilterOP protocols::enzdes::LigInterfaceEnergyFilter::fresh_instance ( ) const
inlineoverridevirtual
std::string protocols::enzdes::LigInterfaceEnergyFilter::name ( ) const
overridevirtual
void protocols::enzdes::LigInterfaceEnergyFilter::parse_my_tag ( utility::tag::TagCOP  ,
basic::datacache::DataMap &   
)
overridevirtual

Called by FilterFactory when constructing new Filter. Takes care of the specific mover's parsing.

Reimplemented from protocols::filters::Filter.

References include_cstE_, interface_distance_cutoff_, core::scoring::parse_score_function(), rb_jump_, scorefxn_, and threshold_.

void protocols::enzdes::LigInterfaceEnergyFilter::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)
static
void protocols::enzdes::LigInterfaceEnergyFilter::report ( std::ostream &  out,
core::pose::Pose const &  pose 
) const
overridevirtual
core::Real protocols::enzdes::LigInterfaceEnergyFilter::report_sm ( core::pose::Pose const &  ) const
overridevirtual

used to report filter internals through a score or silent file

Reimplemented from protocols::filters::Filter.

References compute().

Member Data Documentation

bool protocols::enzdes::LigInterfaceEnergyFilter::include_cstE_
private

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

core::Real protocols::enzdes::LigInterfaceEnergyFilter::interface_distance_cutoff_
private

Referenced by parse_my_tag(), and report().

core::Size protocols::enzdes::LigInterfaceEnergyFilter::rb_jump_
private

Referenced by parse_my_tag(), and report().

core::scoring::ScoreFunctionOP protocols::enzdes::LigInterfaceEnergyFilter::scorefxn_
private
core::Real protocols::enzdes::LigInterfaceEnergyFilter::threshold_
private

Referenced by apply(), and parse_my_tag().


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