Rosetta Protocols  2014.35
Public Member Functions | List of all members
protocols::qsar::scoring_grid::ConstantScoreBase Class Referenceabstract

#include <ConstantScoreBase.hh>

Public Member Functions

 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 void parse_my_tag (utility::tag::TagCOP tag)=0
 a grid based on RosettaScripts input More...
 
virtual core::Real score (core::conformation::UltraLightResidue const &residue, core::Real const max_score, qsarMapOP qsar_map)=0
 return the current score of an UltraLightResidue using the current grid 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 score (core::conformation::Residue const &residue, core::Real const max_score, qsarMapOP qsar_map)=0
 return the current score of a residue 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 std::string get_type ()=0
 get the type of the 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 utility::json_spirit::Value serialize ()=0
 Serialize the GridBase object into a json_spirit Value. More...
 
virtual void deserialize (utility::json_spirit::mObject data)=0
 deserialize a json spirit Value into a GridBase object 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 ()
 

Constructor & Destructor Documentation

protocols::qsar::scoring_grid::ConstantScoreBase::ConstantScoreBase ( )
inline
virtual protocols::qsar::scoring_grid::ConstantScoreBase::~ConstantScoreBase ( )
inlinevirtual

Member Function Documentation

virtual core::Real protocols::qsar::scoring_grid::ConstantScoreBase::atom_score ( core::conformation::UltraLightResidue const &  ,
core::Size  ,
qsarMapOP   
)
inlinevirtual

return the current score of an atom using the current grid

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

virtual core::Real protocols::qsar::scoring_grid::ConstantScoreBase::atom_score ( core::conformation::Residue const &  ,
core::Size  ,
qsarMapOP   
)
inlinevirtual

return the current score of an atom using the current grid

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

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

deserialize a json spirit Value into a GridBase object

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

Implemented in protocols::qsar::scoring_grid::LigandPropertyScore.

virtual void protocols::qsar::scoring_grid::ConstantScoreBase::dump_BRIX ( std::string const &  )
inlinevirtual

output a BRIX formatted grid. This really does not work well but is being left for legacy purposes

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

virtual std::string protocols::qsar::scoring_grid::ConstantScoreBase::get_type ( )
pure virtual
virtual void protocols::qsar::scoring_grid::ConstantScoreBase::initialize ( core::Vector const &  ,
core::Real  ,
core::Real   
)
inlinevirtual

initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms).

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

virtual bool protocols::qsar::scoring_grid::ConstantScoreBase::is_in_grid ( core::conformation::UltraLightResidue const &  )
inlinevirtual

determine if all residue atoms are in a grid

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

virtual bool protocols::qsar::scoring_grid::ConstantScoreBase::is_in_grid ( core::conformation::Residue const &  )
inlinevirtual

determine if all residue atoms are in a grid

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

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

a grid based on RosettaScripts input

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

Implemented in protocols::qsar::scoring_grid::LigandPropertyScore.

virtual void protocols::qsar::scoring_grid::ConstantScoreBase::refresh ( core::pose::Pose const &  ,
core::Vector const &  ,
core::Size const &   
)
inlinevirtual

populate the grid with values based on a passed pose

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

virtual void protocols::qsar::scoring_grid::ConstantScoreBase::refresh ( core::pose::Pose const &  ,
core::Vector const &  ,
utility::vector1< core::Size  
)
inlinevirtual

populate the grid with values based on a passed pose

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

virtual void protocols::qsar::scoring_grid::ConstantScoreBase::refresh ( core::pose::Pose const &  ,
core::Vector const &   
)
inlinevirtual

populate the grid with values based on a passed pose

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

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

return the current score of an UltraLightResidue using the current grid

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

Implemented in protocols::qsar::scoring_grid::LigandPropertyScore.

virtual core::Real protocols::qsar::scoring_grid::ConstantScoreBase::score ( core::conformation::Residue const &  residue,
core::Real const  max_score,
qsarMapOP  qsar_map 
)
pure virtual

return the current score of a residue using the current grid

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

Implemented in protocols::qsar::scoring_grid::LigandPropertyScore.

virtual utility::json_spirit::Value protocols::qsar::scoring_grid::ConstantScoreBase::serialize ( )
pure virtual

Serialize the GridBase object into a json_spirit Value.

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

Implemented in protocols::qsar::scoring_grid::LigandPropertyScore.

virtual void protocols::qsar::scoring_grid::ConstantScoreBase::set_chain ( char  )
inlinevirtual

set the chain the grid applies to

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


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