core::scoring::elec Namespace Reference

Namespaces
	electrie

Classes
class	CountPairRepMap
	A class to encapsulate the raw-pointer-based data caching. More...
class	CountPairRepresentative
struct	ElecGroup
class	FA_ElecEnergy
class	FA_ElecEnergyCreator
class	GroupElec
struct	weight_triple

Typedefs
typedef std::map< std::string, std::map< std::string, std::string > >	CPRepMapType
typedef utility::pointer::shared_ptr < CPRepMapType >	CPRepMapTypeOP
typedef utility::pointer::shared_ptr < CPRepMapType const >	CPRepMapTypeCOP
typedef utility::pointer::shared_ptr < FA_ElecEnergy >	FA_ElecEnergyOP
typedef utility::pointer::shared_ptr < FA_ElecEnergy const >	FA_ElecEnergyCOP
typedef utility::pointer::shared_ptr < CountPairRepMap >	CountPairRepMapOP
typedef utility::pointer::shared_ptr < CountPairRepMap const >	CountPairRepMapCOP
typedef utility::vector1 < ElecGroup >	ResElecGroup

Functions
template<class CPDAT >
void	create_rotamer_descriptor (conformation::Residue const &res, trie::CPDataCorrespondence const &cpdata_map, CountPairRepMap const &cp_reps, trie::RotamerDescriptor< electrie::ElecAtom, CPDAT > &rotamer_descriptor)
CPRepMapTypeOP	read_cp_tables_from_db (std::string const &filename)
	Read the CP tables from the database and return an owning pointer to the new object created in memory. More...

Typedef Documentation

typedef utility::pointer::shared_ptr< CountPairRepMap const > core::scoring::elec::CountPairRepMapCOP

typedef utility::pointer::shared_ptr< CountPairRepMap > core::scoring::elec::CountPairRepMapOP

typedef std::map< std::string, std::map<std::string,std::string> > core::scoring::elec::CPRepMapType

typedef utility::pointer::shared_ptr< CPRepMapType const > core::scoring::elec::CPRepMapTypeCOP

typedef utility::pointer::shared_ptr< CPRepMapType > core::scoring::elec::CPRepMapTypeOP

typedef utility::pointer::shared_ptr< FA_ElecEnergy const > core::scoring::elec::FA_ElecEnergyCOP

typedef utility::pointer::shared_ptr< FA_ElecEnergy > core::scoring::elec::FA_ElecEnergyOP

typedef utility::vector1< ElecGroup > core::scoring::elec::ResElecGroup

Function Documentation

template<class CPDAT >

void core::scoring::elec::create_rotamer_descriptor	(	conformation::Residue const &	res,
		trie::CPDataCorrespondence const &	cpdata_map,
		CountPairRepMap const &	cp_reps,
		trie::RotamerDescriptor< electrie::ElecAtom, CPDAT > &	rotamer_descriptor
	)

References core::scoring::trie::RotamerDescriptor< AT, CPDAT >::atom(), core::conformation::Residue::atom(), core::conformation::Residue::atom_is_backbone(), core::conformation::Residue::atomic_charge(), core::conformation::Residue::attached_H_begin(), core::conformation::Residue::attached_H_end(), core::scoring::elec::CountPairRepMap::get_map(), core::scoring::elec::CountPairRepMap::has(), core::scoring::trie::initialize_cpdata_for_atom(), core::scoring::trie::lookup_cp_map(), core::scoring::trie::RotamerDescriptor< AT, CPDAT >::natoms(), core::conformation::Residue::natoms(), core::conformation::Residue::nheavyatoms(), and core::conformation::Residue::type().

Referenced by core::scoring::elec::FA_ElecEnergy::create_rotamer_trie().

CPRepMapTypeOP core::scoring::elec::read_cp_tables_from_db

(

std::string const &

filename

)

Read the CP tables from the database and return an owning pointer to the new object created in memory.

Called by the ScoringManager to allow these data to be read in once and only once.

References core::scoring::TR().

Referenced by core::scoring::ScoringManager::get_cp_rep_map_byname().