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protocols::qsar::scoring_grid::LigandPropertyScore Class Reference

#include <LigandPropertyScore.hh>

Inheritance diagram for protocols::qsar::scoring_grid::LigandPropertyScore:
Inheritance graph
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Public Member Functions

 LigandPropertyScore ()
 
 ~LigandPropertyScore () override
 
GridBaseOP clone () const override
 Make a copy of the grid, respecting the subclassing. More...
 
void parse_my_tag (utility::tag::TagCOP tag) override
 a grid based on RosettaScripts input More...
 
core::Real score (core::conformation::UltraLightResidue const &residue, core::Real const max_score, qsarMapCOP qsar_map) const override
 return the current score of an UltraLightResidue using the current grid More...
 
core::Real score (core::conformation::Residue const &residue, core::Real const max_score, qsarMapCOP qsar_map) const override
 return the current score of a residue using the current grid More...
 
std::string get_type () const override
 get the type of the grid More...
 
utility::json_spirit::Value serialize () const override
 Serialize the GridBase object into a json_spirit Value. More...
 
void deserialize (utility::json_spirit::mObject data) override
 deserialize a json spirit Value into a GridBase object More...
 
void show (std::ostream &out) const override
 Print a brief summary about this grid to the provided output stream. More...
 
std::string hash_fingerprint () const override
 Return a string representing the settings which don't change based on reinitialization. More...
 
- Public Member Functions inherited from protocols::qsar::scoring_grid::ConstantScoreBase
 ConstantScoreBase ()
 
 ~ConstantScoreBase () override
 
void initialize (core::Vector const &, core::Real, core::Real) override
 initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). More...
 
void refresh (core::pose::Pose const &, core::Vector const &, core::Size const &) override
 populate the grid with values based on a passed pose More...
 
void refresh (core::pose::Pose const &, core::Vector const &, utility::vector1< core::Size >) override
 populate the grid with values based on a passed pose More...
 
void refresh (core::pose::Pose const &, core::Vector const &) override
 populate the grid with values based on a passed pose More...
 
core::Real atom_score (core::conformation::UltraLightResidue const &, core::Size, qsarMapCOP) const override
 return the current score of an atom using the current grid More...
 
core::Real atom_score (core::conformation::Residue const &, core::Size, qsarMapCOP) const override
 return the current score of an atom using the current grid More...
 
void set_chain (char) override
 set the chain the grid applies to More...
 
void dump_BRIX (std::string const &) const override
 output a BRIX formatted grid. This really does not work well but is being left for legacy purposes More...
 
bool is_in_grid (core::conformation::UltraLightResidue const &) const override
 determine if all residue atoms are in a grid More...
 
bool is_in_grid (core::conformation::Residue const &) const override
 determine if all residue atoms are in a grid More...
 
- Public Member Functions inherited from protocols::qsar::scoring_grid::GridBase
 GridBase ()
 
 ~GridBase () override
 

Static Public Member Functions

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

Private Attributes

std::string parameter_tag_
 

Constructor & Destructor Documentation

protocols::qsar::scoring_grid::LigandPropertyScore::LigandPropertyScore ( )
default
protocols::qsar::scoring_grid::LigandPropertyScore::~LigandPropertyScore ( )
inlineoverride

Member Function Documentation

GridBaseOP protocols::qsar::scoring_grid::LigandPropertyScore::clone ( ) const
overridevirtual

Make a copy of the grid, respecting the subclassing.

Implements protocols::qsar::scoring_grid::ConstantScoreBase.

void protocols::qsar::scoring_grid::LigandPropertyScore::deserialize ( utility::json_spirit::mObject  data)
overridevirtual

deserialize a json spirit Value into a GridBase object

Implements protocols::qsar::scoring_grid::ConstantScoreBase.

References parameter_tag_.

std::string protocols::qsar::scoring_grid::LigandPropertyScore::get_type ( ) const
overridevirtual

get the type of the grid

Implements protocols::qsar::scoring_grid::ConstantScoreBase.

References grid_name().

Referenced by serialize().

std::string protocols::qsar::scoring_grid::LigandPropertyScore::grid_name ( )
static
std::string protocols::qsar::scoring_grid::LigandPropertyScore::hash_fingerprint ( ) const
overridevirtual

Return a string representing the settings which don't change based on reinitialization.

Implements protocols::qsar::scoring_grid::GridBase.

References grid_name(), and parameter_tag_.

void protocols::qsar::scoring_grid::LigandPropertyScore::parse_my_tag ( utility::tag::TagCOP  tag)
overridevirtual

a grid based on RosettaScripts input

Implements protocols::qsar::scoring_grid::ConstantScoreBase.

References parameter_tag_.

void protocols::qsar::scoring_grid::LigandPropertyScore::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)
static
core::Real protocols::qsar::scoring_grid::LigandPropertyScore::score ( core::conformation::UltraLightResidue const &  residue,
core::Real const  max_score,
qsarMapCOP  qsar_map 
) const
overridevirtual

return the current score of an UltraLightResidue using the current grid

Implements protocols::qsar::scoring_grid::ConstantScoreBase.

References parameter_tag_, and core::conformation::UltraLightResidue::residue().

core::Real protocols::qsar::scoring_grid::LigandPropertyScore::score ( core::conformation::Residue const &  residue,
core::Real const  max_score,
qsarMapCOP  qsar_map 
) const
overridevirtual
utility::json_spirit::Value protocols::qsar::scoring_grid::LigandPropertyScore::serialize ( ) const
overridevirtual

Serialize the GridBase object into a json_spirit Value.

Implements protocols::qsar::scoring_grid::ConstantScoreBase.

References get_type(), and parameter_tag_.

void protocols::qsar::scoring_grid::LigandPropertyScore::show ( std::ostream &  out) const
overridevirtual

Print a brief summary about this grid to the provided output stream.

Implements protocols::qsar::scoring_grid::ConstantScoreBase.

References parameter_tag_.

Member Data Documentation

std::string protocols::qsar::scoring_grid::LigandPropertyScore::parameter_tag_
private

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