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Rosetta
2020.50
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#include <SolvationMetaGrid.hh>
Public Member Functions | |
SolvationMetaGrid () | |
SolvationMetaGrid (SolvationMetaGrid const &other) | |
~SolvationMetaGrid () override | |
GridBaseOP | clone () const override |
Make a copy of the grid, respecting the subclassing. More... | |
void | initialize (core::Vector const ¢er, core::Real width, core::Real resolution) override |
initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms). More... | |
void | refresh (core::pose::Pose const &pose, core::Vector const ¢er, core::Size const &ligand_chain_id_to_exclude) override |
populate the grid with values based on a passed pose More... | |
void | refresh (core::pose::Pose const &pose, core::Vector const ¢er, utility::vector1< core::Size > ligand_chain_ids_to_exclude) override |
populate the grid with values based on a passed pose More... | |
void | refresh (core::pose::Pose const &pose, core::Vector const ¢er) override |
populate the grid with values based on a passed pose 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 | atom_score (core::conformation::UltraLightResidue const &residue, core::Size atomno, qsarMapCOP qsar_map) const override |
return the current score of an atom 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... | |
core::Real | atom_score (core::conformation::Residue const &residue, core::Size atomno, qsarMapCOP qsar_map) const override |
return the current score of an atom using the current grid More... | |
std::string | get_type () const override |
get the type of the grid More... | |
void | set_chain (char chain) override |
set the chain the grid applies to More... | |
void | dump_BRIX (std::string const &prefix) const override |
output a BRIX formatted grid. This really does not work well but is being left for legacy purposes 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... | |
bool | is_in_grid (core::conformation::UltraLightResidue const &residue) const override |
determine if all residue atoms are in a grid More... | |
bool | is_in_grid (core::conformation::Residue const &residue) const override |
determine if all residue atoms are in a grid 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... | |
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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 | type_ |
std::map< core::ShortSize, SingleGridOP > | grid_set_ |
protocols::qsar::scoring_grid::SolvationMetaGrid::SolvationMetaGrid | ( | ) |
protocols::qsar::scoring_grid::SolvationMetaGrid::SolvationMetaGrid | ( | SolvationMetaGrid const & | other | ) |
References grid_set_.
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overridedefault |
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overridevirtual |
return the current score of an atom using the current grid
Implements protocols::qsar::scoring_grid::GridBase.
References grid_set_, and core::conformation::UltraLightResidue::residue().
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overridevirtual |
return the current score of an atom using the current grid
Implements protocols::qsar::scoring_grid::GridBase.
References core::conformation::Residue::atom(), and grid_set_.
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overridevirtual |
Make a copy of the grid, respecting the subclassing.
Implements protocols::qsar::scoring_grid::GridBase.
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overridevirtual |
deserialize a json spirit Value into a GridBase object
Implements protocols::qsar::scoring_grid::GridBase.
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overridevirtual |
output a BRIX formatted grid. This really does not work well but is being left for legacy purposes
Implements protocols::qsar::scoring_grid::GridBase.
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overridevirtual |
get the type of the grid
Implements protocols::qsar::scoring_grid::GridBase.
References grid_name().
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static |
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overridevirtual |
Return a string representing the settings which don't change based on reinitialization.
Implements protocols::qsar::scoring_grid::GridBase.
References grid_name(), grid_set_, and type_.
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overridevirtual |
initialize a grid of zeros with a given centerpoint, width and resolution (in angstroms).
Implements protocols::qsar::scoring_grid::GridBase.
References grid_set_.
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overridevirtual |
determine if all residue atoms are in a grid
Implements protocols::qsar::scoring_grid::GridBase.
References grid_set_.
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overridevirtual |
determine if all residue atoms are in a grid
Implements protocols::qsar::scoring_grid::GridBase.
References grid_set_.
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overridevirtual |
a grid based on RosettaScripts input
Implements protocols::qsar::scoring_grid::GridBase.
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static |
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overridevirtual |
populate the grid with values based on a passed pose
Implements protocols::qsar::scoring_grid::GridBase.
Referenced by refresh().
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overridevirtual |
populate the grid with values based on a passed pose
Implements protocols::qsar::scoring_grid::GridBase.
References refresh().
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overridevirtual |
populate the grid with values based on a passed pose
Implements protocols::qsar::scoring_grid::GridBase.
References grid_set_.
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overridevirtual |
return the current score of an UltraLightResidue using the current grid
Implements protocols::qsar::scoring_grid::GridBase.
References grid_set_, core::conformation::UltraLightResidue::natoms(), core::conformation::UltraLightResidue::residue(), and core::scoring::total_score.
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overridevirtual |
return the current score of a residue using the current grid
Implements protocols::qsar::scoring_grid::GridBase.
References core::conformation::Residue::atom(), grid_set_, core::conformation::Residue::natoms(), and core::scoring::total_score.
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overridevirtual |
Serialize the GridBase object into a json_spirit Value.
Implements protocols::qsar::scoring_grid::GridBase.
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overridevirtual |
set the chain the grid applies to
Implements protocols::qsar::scoring_grid::GridBase.
References grid_set_.
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overridevirtual |
Print a brief summary about this grid to the provided output stream.
Implements protocols::qsar::scoring_grid::GridBase.
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private |
Referenced by atom_score(), deserialize(), hash_fingerprint(), initialize(), is_in_grid(), refresh(), score(), serialize(), set_chain(), show(), and SolvationMetaGrid().
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private |
Referenced by deserialize(), hash_fingerprint(), serialize(), and show().