Rosetta Protocols  2014.35
Public Member Functions | Private Attributes | List of all members
protocols::qsar::scoring_grid::LigandPropertyScore Class Reference

#include <LigandPropertyScore.hh>

Public Member Functions

 LigandPropertyScore ()
 
virtual ~LigandPropertyScore ()
 
virtual void parse_my_tag (utility::tag::TagCOP tag)
 a grid based on RosettaScripts input More...
 
virtual core::Real score (core::conformation::UltraLightResidue const &residue, core::Real const max_score, qsarMapOP qsar_map)
 return the current score of an UltraLightResidue using the current grid More...
 
virtual core::Real score (core::conformation::Residue const &residue, core::Real const max_score, qsarMapOP qsar_map)
 return the current score of a residue using the current grid More...
 
virtual std::string get_type ()
 get the type of the grid More...
 
virtual utility::json_spirit::Value serialize ()
 Serialize the GridBase object into a json_spirit Value. More...
 
virtual void deserialize (utility::json_spirit::mObject data)
 deserialize a json spirit Value into a GridBase object More...
 
- Public Member Functions inherited from protocols::qsar::scoring_grid::ConstantScoreBase
 ConstantScoreBase ()
 
virtual ~ConstantScoreBase ()
 
virtual void initialize (core::Vector const &, core::Real, core::Real)
 initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). More...
 
virtual void refresh (core::pose::Pose const &, core::Vector const &, core::Size const &)
 populate the grid with values based on a passed pose More...
 
virtual void refresh (core::pose::Pose const &, core::Vector const &, utility::vector1< core::Size >)
 populate the grid with values based on a passed pose More...
 
virtual void refresh (core::pose::Pose const &, core::Vector const &)
 populate the grid with values based on a passed pose More...
 
virtual core::Real atom_score (core::conformation::UltraLightResidue const &, core::Size, qsarMapOP)
 return the current score of an atom using the current grid More...
 
virtual core::Real atom_score (core::conformation::Residue const &, core::Size, qsarMapOP)
 return the current score of an atom using the current grid More...
 
virtual void set_chain (char)
 set the chain the grid applies to More...
 
virtual void dump_BRIX (std::string const &)
 output a BRIX formatted grid. This really does not work well but is being left for legacy purposes More...
 
virtual bool is_in_grid (core::conformation::UltraLightResidue const &)
 determine if all residue atoms are in a grid More...
 
virtual bool is_in_grid (core::conformation::Residue const &)
 determine if all residue atoms are in a grid More...
 
- Public Member Functions inherited from protocols::qsar::scoring_grid::GridBase
 GridBase ()
 
virtual ~GridBase ()
 

Private Attributes

std::string parameter_tag_
 

Constructor & Destructor Documentation

protocols::qsar::scoring_grid::LigandPropertyScore::LigandPropertyScore ( )
virtual protocols::qsar::scoring_grid::LigandPropertyScore::~LigandPropertyScore ( )
inlinevirtual

Member Function Documentation

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

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 ( )
virtual

get the type of the grid

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

Referenced by serialize().

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

a grid based on RosettaScripts input

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

References parameter_tag_.

core::Real protocols::qsar::scoring_grid::LigandPropertyScore::score ( core::conformation::UltraLightResidue const &  residue,
core::Real const  max_score,
qsarMapOP  qsar_map 
)
virtual

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,
qsarMapOP  qsar_map 
)
virtual
utility::json_spirit::Value protocols::qsar::scoring_grid::LigandPropertyScore::serialize ( )
virtual

Serialize the GridBase object into a json_spirit Value.

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

References get_type(), utility::tools::make_vector(), and 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: