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

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 () 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 void provide_citation_info (basic::citation_manager::CitationCollectionList &) const
 Provide citations to the passed CitationCollectionList Subclasses should add the info for themselves and any other classes they use. 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

◆ Filter

◆ FilterOP

Constructor & Destructor Documentation

◆ LigInterfaceEnergyFilter() [1/3]

protocols::enzdes::LigInterfaceEnergyFilter::LigInterfaceEnergyFilter ( )

◆ LigInterfaceEnergyFilter() [2/3]

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 

◆ LigInterfaceEnergyFilter() [3/3]

protocols::enzdes::LigInterfaceEnergyFilter::LigInterfaceEnergyFilter ( LigInterfaceEnergyFilter const &  init)

References core::init::init(), and scorefxn_.

◆ ~LigInterfaceEnergyFilter()

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

Member Function Documentation

◆ apply()

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

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().

◆ class_name()

std::string protocols::enzdes::LigInterfaceEnergyFilter::class_name ( )

◆ clone()

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

◆ compute()

core::Real protocols::enzdes::LigInterfaceEnergyFilter::compute ( core::pose::Pose const &  pose) const

◆ constraint_energy()

core::Real protocols::enzdes::LigInterfaceEnergyFilter::constraint_energy ( core::pose::Pose const &  pose,
int  which_res 
) const

◆ fresh_instance()

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

◆ name()

std::string protocols::enzdes::LigInterfaceEnergyFilter::name ( ) const

◆ parse_my_tag()

void protocols::enzdes::LigInterfaceEnergyFilter::parse_my_tag ( utility::tag::TagCOP  ,

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_.

◆ provide_xml_schema()

void protocols::enzdes::LigInterfaceEnergyFilter::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)

◆ report()

void protocols::enzdes::LigInterfaceEnergyFilter::report ( std::ostream &  out,
core::pose::Pose const &  pose 
) const

◆ report_sm()

core::Real protocols::enzdes::LigInterfaceEnergyFilter::report_sm ( core::pose::Pose const &  ) const

used to report filter internals through a score or silent file

Reimplemented from protocols::filters::Filter.

References compute(), and protocols::buns::energy.

Member Data Documentation

◆ include_cstE_

bool protocols::enzdes::LigInterfaceEnergyFilter::include_cstE_

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

◆ interface_distance_cutoff_

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

Referenced by parse_my_tag(), and report().

◆ rb_jump_

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

Referenced by parse_my_tag(), and report().

◆ scorefxn_

core::scoring::ScoreFunctionOP protocols::enzdes::LigInterfaceEnergyFilter::scorefxn_

◆ threshold_

core::Real protocols::enzdes::LigInterfaceEnergyFilter::threshold_

Referenced by apply(), and parse_my_tag().

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