core::scoring::elec Namespace Reference

Namespaces
	electrie

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

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

CountPairRepMapCOP

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

CountPairRepMapOP

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

CPRepMapType

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

CPRepMapTypeCOP

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

CPRepMapTypeOP

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

FA_ElecEnergyCOP

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

FA_ElecEnergyOP

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

ResElecGroup

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

Function Documentation

create_rotamer_descriptor()

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::conformation::Residue::atom(), core::scoring::trie::RotamerDescriptor< AT, CPDAT >::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::conformation::Residue::natoms(), core::scoring::trie::RotamerDescriptor< AT, CPDAT >::natoms(), core::conformation::Residue::nheavyatoms(), and core::conformation::Residue::type().

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

read_cp_tables_from_db()

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 protocols::abinitio::filename(), and core::scoring::TR().

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