core::chemical::rotamers::PDBRotamerLibrarySpecification Class Reference

#include <PDBRotamerLibrarySpecification.hh>

Inheritance diagram for core::chemical::rotamers::PDBRotamerLibrarySpecification:

Public Member Functions
	PDBRotamerLibrarySpecification ()
	PDBRotamerLibrarySpecification (std::string const &library_filename)
	PDBRotamerLibrarySpecification (std::istream &input)
RotamerLibrarySpecificationOP	clone () const override
	Create a copy of the RotamerLibrarySpecification, respecting the subclassing. More...
std::string const &	pdb_rotamers_file () const
void	pdb_rotamers_file (std::string const &filename)
std::string	keyname () const override
	Which type of SingleResidueRotamerLibrary does this specification sub-type correspond to? More...
std::string	cache_tag (core::chemical::ResidueType const &) const override
	How, if at all, should the corresponding SingleResidueRotamerLibrary be cached? More...
void	describe (std::ostream &out) const override
	Write a params-file-like description of this RotamerLibrarySpecification to the given output stream. Can be multi-line, will be ended with a newline. More...
Public Member Functions inherited from core::chemical::rotamers::RotamerLibrarySpecification
	RotamerLibrarySpecification ()=default

Static Public Member Functions
static std::string	library_name ()

Private Attributes
std::string	pdb_rotamers_file_

Constructor & Destructor Documentation

core::chemical::rotamers::PDBRotamerLibrarySpecification::PDBRotamerLibrarySpecification ( )

default

core::chemical::rotamers::PDBRotamerLibrarySpecification::PDBRotamerLibrarySpecification

(

std::string const &

library_filename

)

core::chemical::rotamers::PDBRotamerLibrarySpecification::PDBRotamerLibrarySpecification

(

std::istream &

input

)

References pdb_rotamers_file_.

Member Function Documentation

std::string core::chemical::rotamers::PDBRotamerLibrarySpecification::cache_tag ( core::chemical::ResidueType const &  ) const

inlineoverridevirtual

How, if at all, should the corresponding SingleResidueRotamerLibrary be cached?

The default is to return an empty string, which turns off caching.

The SingleResidueRotamerLibraries are cached in the SingleResidueRotamerLibraryFactory based on keyname() and cache_tag() (as keys in a map< string, map< string, SRRL > > ). Two RotamerLibrarySpecifications with identical return values for keyname() and cache_tag() should correspond to (functionally) identical SingleResidueRotamerLibraries.

This has to be in the RotamerLibrarySpecification, as when reading we need to know the cache string before creating the library.

A note on writing RotamerLibrarySpecifications and SingleResidueRotamerLibrarys: The functions of a SingleResidueRotamerLibrary will normally have access to the actual RotamerLibrarySpecification from the passed Residue/ResidueType. Therefore, you don't need to store all the information from a RLS in the SRRL. Not doing so allows you to have more general cache_tag(), as the cache_tag() function only needs to disambiguate RotamerLibrarySpecifications which result in different SingleResidueRotamerLibrarys. (That is, cache_tag() only needs to encapsulate data used by SingleResidueRotamerLibraryCreator to create the SingleResidueRotamerLibrary.)

The ResidueType is passed to cache_tag() so that if the SingleResidueRotamerLibraryCreator needs details from the ResidueType in order to correctly create the SingleResidueRotamerLibrary, that information can be extracted. In general, though, you want to avoid keying off of information in ResidueType as much as possible.

Reimplemented from core::chemical::rotamers::RotamerLibrarySpecification.

References pdb_rotamers_file_.

RotamerLibrarySpecificationOP core::chemical::rotamers::PDBRotamerLibrarySpecification::clone ( ) const

overridevirtual

Create a copy of the RotamerLibrarySpecification, respecting the subclassing.

Implements core::chemical::rotamers::RotamerLibrarySpecification.

void core::chemical::rotamers::PDBRotamerLibrarySpecification::describe ( std::ostream &  out ) const

overridevirtual

Write a params-file-like description of this RotamerLibrarySpecification to the given output stream. Can be multi-line, will be ended with a newline.

Implements core::chemical::rotamers::RotamerLibrarySpecification.

References library_name(), and pdb_rotamers_file_.

std::string core::chemical::rotamers::PDBRotamerLibrarySpecification::keyname ( ) const

overridevirtual

Which type of SingleResidueRotamerLibrary does this specification sub-type correspond to?

Implements core::chemical::rotamers::RotamerLibrarySpecification.

References library_name().

std::string core::chemical::rotamers::PDBRotamerLibrarySpecification::library_name ( )

static

Referenced by describe(), core::pack::rotamers::SingleLigandRotamerLibraryCreator::keyname(), core::chemical::rotamers::PDBRotamerLibrarySpecificationCreator::keyname(), and keyname().

std::string const& core::chemical::rotamers::PDBRotamerLibrarySpecification::pdb_rotamers_file ( ) const

inline

References pdb_rotamers_file_.

void core::chemical::rotamers::PDBRotamerLibrarySpecification::pdb_rotamers_file ( std::string const &  filename )

inline

References protocols::abinitio::filename(), and pdb_rotamers_file_.

Member Data Documentation

std::string core::chemical::rotamers::PDBRotamerLibrarySpecification::pdb_rotamers_file_

private

Referenced by cache_tag(), describe(), pdb_rotamers_file(), and PDBRotamerLibrarySpecification().

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

• src/core/chemical/rotamers/PDBRotamerLibrarySpecification.hh
• src/core/chemical/rotamers/PDBRotamerLibrarySpecification.cc