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Rosetta
2020.50
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A singleton class which stores data for LKBall terms. This is a separate singleton class, rather than static data on the LKB_ResidueInfo class so that the ResidueType destruction observer has a stable object to call back to. More...
#include <LK_BallInfo.hh>
Public Member Functions | |
~LKBallDatabase () | |
bool | has (chemical::ResidueType const &rsd_type) const |
Returns true if the passed rsd_type is in the database. More... | |
void | initialize_residue_type (chemical::ResidueType const &rsd_type) |
called the first time we encounter a given ResidueType More... | |
WaterBuilderForRestypeCOP | get_water_builder_for_restype (chemical::ResidueType const &rsd_type) const |
void | reset_arrays_danger_expert_only () |
danger More... | |
Private Types | |
typedef std::map < chemical::ResidueType const *, WaterBuilderForRestypeCOP > | WaterBuildersForRestypeMap |
Private Member Functions | |
void | setup_atom_weights (chemical::ResidueType const &rsd_type, WaterBuildersList const &rsd_water_builders, utility::vector1< AtomWeights > &atom_wts) |
void | restype_destruction_observer (core::chemical::RestypeDestructionEvent const &event) |
LKBallDatabase () | |
private constructor More... | |
LKBallDatabase (LKBallDatabase const &)=delete | |
LKBallDatabase & | operator= (LKBallDatabase const &)=delete |
Private Attributes | |
WaterBuildersForRestypeMap | water_builders_map_ |
Friends | |
class | utility::SingletonBase< LKBallDatabase > |
A singleton class which stores data for LKBall terms. This is a separate singleton class, rather than static data on the LKB_ResidueInfo class so that the ResidueType destruction observer has a stable object to call back to.
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core::scoring::lkball::LKBallDatabase::~LKBallDatabase | ( | ) |
References restype_destruction_observer(), and water_builders_map_.
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privatedefault |
private constructor
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privatedelete |
WaterBuilderForRestypeCOP core::scoring::lkball::LKBallDatabase::get_water_builder_for_restype | ( | chemical::ResidueType const & | rsd_type | ) | const |
References water_builders_map_.
bool core::scoring::lkball::LKBallDatabase::has | ( | chemical::ResidueType const & | rsd_type | ) | const |
Returns true if the passed rsd_type is in the database.
References water_builders_map_.
Referenced by core::scoring::lkball::LKB_ResidueInfo::initialize().
void core::scoring::lkball::LKBallDatabase::initialize_residue_type | ( | chemical::ResidueType const & | rsd_type | ) |
called the first time we encounter a given ResidueType
References core::chemical::ResidueType::attach_destruction_obs(), core::chemical::ResidueTypeBase::name(), restype_destruction_observer(), setup_atom_weights(), core::scoring::lkball::setup_water_builders_for_residue_type(), core::scoring::lkball::TR(), and water_builders_map_.
Referenced by core::scoring::lkball::LKB_ResidueInfo::initialize().
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privatedelete |
void core::scoring::lkball::LKBallDatabase::reset_arrays_danger_expert_only | ( | ) |
danger
References restype_destruction_observer(), and water_builders_map_.
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private |
References core::chemical::RestypeDestructionEvent::restype, and water_builders_map_.
Referenced by initialize_residue_type(), reset_arrays_danger_expert_only(), and ~LKBallDatabase().
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private |
References core::chemical::ResidueType::atom_name(), core::chemical::ResidueType::atom_type(), core::chemical::ResidueTypeBase::atom_type_set(), core::chemical::AtomType::extra_parameter(), core::chemical::element::F, core::chemical::AtomType::is_acceptor(), core::chemical::AtomType::is_donor(), core::chemical::AtomType::name(), core::chemical::ResidueTypeBase::name(), core::chemical::ResidueType::natoms(), core::chemical::ResidueType::nheavyatoms(), and core::scoring::lkball::TR().
Referenced by initialize_residue_type().
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