Rosetta 3.4
Public Types | Public Member Functions | Static Public Member Functions
core::pack::dunbrack::RotamerLibrary Class Reference

#include <RotamerLibrary.hh>

Inheritance diagram for core::pack::dunbrack::RotamerLibrary:
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Collaboration diagram for core::pack::dunbrack::RotamerLibrary:
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List of all members.

Public Types

typedef chemical::AA AA
typedef conformation::Residue Residue
typedef chemical::ResidueType ResidueType

Public Member Functions

 ~RotamerLibrary ()
Real rotamer_energy (Residue const &rsd, RotamerLibraryScratchSpace &scratch) const
Real rotamer_energy_deriv (Residue const &rsd, RotamerLibraryScratchSpace &scratch) const
 to do:
void add_residue_library (AA const &aa, SingleResidueRotamerLibraryCOP rot_lib) const
void add_residue_library (ResidueType const &rsd_type, SingleResidueRotamerLibraryCOP rot_lib) const
 Overrides the library for AA.
bool rsd_library_already_loaded (chemical::ResidueType const &rsd_type) const
 Returns true if the singleton has already loaded a library for a given residue type.
SingleResidueRotamerLibraryCAP get_rsd_library (chemical::ResidueType const &rsd_type) const
SingleResidueRotamerLibraryCAP get_library_by_aa (chemical::AA const &aa) const
void write_to_file (std::string filename) const
void create_fa_dunbrack_libraries ()
 Public interface to read in dunbrack libraries. dun08 option checks are handled inside.
pack::dunbrack::SingleResidueRotamerLibraryCAP get_NCAARotamerLibrary (chemical::ResidueType const &rsd_type) const

Static Public Member Functions

static RotamerLibraryget_instance ()

Member Typedef Documentation


Constructor & Destructor Documentation

core::pack::dunbrack::RotamerLibrary::~RotamerLibrary ( )

Member Function Documentation

void core::pack::dunbrack::RotamerLibrary::add_residue_library ( AA const &  aa,
SingleResidueRotamerLibraryCOP  rot_lib 
) const
void core::pack::dunbrack::RotamerLibrary::add_residue_library ( ResidueType const &  rsd_type,
SingleResidueRotamerLibraryCOP  rot_lib 
) const
void core::pack::dunbrack::RotamerLibrary::create_fa_dunbrack_libraries ( )

Public interface to read in dunbrack libraries. dun08 option checks are handled inside.

Generic decision tree for both 02 and 08 libraries. Requires that low-level subroutines dispatch to 02 and 08 versions based on the dun08 flag.

Referenced by core::pack::dunbrack::read_dunbrack_library().

RotamerLibrary & core::pack::dunbrack::RotamerLibrary::get_instance ( ) [static]
SingleResidueRotamerLibraryCAP core::pack::dunbrack::RotamerLibrary::get_library_by_aa ( chemical::AA const &  aa) const
SingleResidueRotamerLibraryCAP core::pack::dunbrack::RotamerLibrary::get_NCAARotamerLibrary ( chemical::ResidueType const &  rsd_type) const
SingleResidueRotamerLibraryCAP core::pack::dunbrack::RotamerLibrary::get_rsd_library ( chemical::ResidueType const &  rsd_type) const
Real core::pack::dunbrack::RotamerLibrary::rotamer_energy ( Residue const &  rsd,
RotamerLibraryScratchSpace scratch 
) const
Real core::pack::dunbrack::RotamerLibrary::rotamer_energy_deriv ( Residue const &  rsd,
RotamerLibraryScratchSpace scratch 
) const
bool core::pack::dunbrack::RotamerLibrary::rsd_library_already_loaded ( chemical::ResidueType const &  rsd_type) const
void core::pack::dunbrack::RotamerLibrary::write_to_file ( std::string  filename) const

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