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protocols::qsar::scoring_grid::GridBase Class Referenceabstract

#include <GridBase.hh>

Inheritance diagram for protocols::qsar::scoring_grid::GridBase:
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Public Member Functions

 GridBase ()
 
virtual ~GridBase ()
 
virtual void initialize (core::Vector const &center, core::Real width, core::Real resolution)=0
 initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). More...
 
virtual void refresh (core::pose::Pose const &pose, core::Vector const &center, core::Size const &ligand_chain_id_to_exclude)=0
 populate the grid with values based on a passed pose More...
 
virtual void refresh (core::pose::Pose const &pose, core::Vector const &center, utility::vector1< core::Size > ligand_chain_ids_to_exclude)=0
 populate the grid with values based on a passed pose More...
 
virtual void refresh (core::pose::Pose const &pose, core::Vector const &center)=0
 populate the grid with values based on a passed pose More...
 
virtual void parse_my_tag (utility::tag::TagPtr const tag)=0
 a grid based on RosettaScripts input 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 &residue, core::Size atomno, qsarMapOP qsar_map)=0
 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 chain)=0
 set the chain the grid applies to More...
 
virtual void dump_BRIX (std::string const &prefix)=0
 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::Residue const &residue)=0
 determine if all residue atoms are in a grid More...
 

Constructor & Destructor Documentation

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

Member Function Documentation

virtual core::Real protocols::qsar::scoring_grid::GridBase::atom_score ( core::conformation::Residue const &  residue,
core::Size  atomno,
qsarMapOP  qsar_map 
)
pure virtual
virtual void protocols::qsar::scoring_grid::GridBase::deserialize ( utility::json_spirit::mObject  data)
pure virtual
virtual void protocols::qsar::scoring_grid::GridBase::dump_BRIX ( std::string const &  prefix)
pure virtual

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

Implemented in protocols::qsar::scoring_grid::SingleGrid, and protocols::qsar::scoring_grid::SolvationMetaGrid.

virtual std::string protocols::qsar::scoring_grid::GridBase::get_type ( )
pure virtual
virtual void protocols::qsar::scoring_grid::GridBase::initialize ( core::Vector const &  center,
core::Real  width,
core::Real  resolution 
)
pure virtual

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

Implemented in protocols::qsar::scoring_grid::SingleGrid, and protocols::qsar::scoring_grid::SolvationMetaGrid.

virtual bool protocols::qsar::scoring_grid::GridBase::is_in_grid ( core::conformation::Residue const &  residue)
pure virtual

determine if all residue atoms are in a grid

Implemented in protocols::qsar::scoring_grid::SingleGrid, and protocols::qsar::scoring_grid::SolvationMetaGrid.

virtual void protocols::qsar::scoring_grid::GridBase::parse_my_tag ( utility::tag::TagPtr const  tag)
pure virtual
virtual void protocols::qsar::scoring_grid::GridBase::refresh ( core::pose::Pose const &  pose,
core::Vector const &  center,
core::Size const &  ligand_chain_id_to_exclude 
)
pure virtual
virtual void protocols::qsar::scoring_grid::GridBase::refresh ( core::pose::Pose const &  pose,
core::Vector const &  center,
utility::vector1< core::Size ligand_chain_ids_to_exclude 
)
pure virtual
virtual void protocols::qsar::scoring_grid::GridBase::refresh ( core::pose::Pose const &  pose,
core::Vector const &  center 
)
pure virtual
virtual core::Real protocols::qsar::scoring_grid::GridBase::score ( core::conformation::Residue const &  residue,
core::Real const  max_score,
qsarMapOP  qsar_map 
)
pure virtual
virtual utility::json_spirit::Value protocols::qsar::scoring_grid::GridBase::serialize ( )
pure virtual
virtual void protocols::qsar::scoring_grid::GridBase::set_chain ( char  chain)
pure virtual

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