core::chemical::rotamers::StoredRotamerLibrarySpecification Class Reference

A class which stores atom coordinates for a rotamer library. Internally, this is stored as a list of name:coordinate maps. More...

#include <StoredRotamerLibrarySpecification.hh>

Inheritance diagram for core::chemical::rotamers::StoredRotamerLibrarySpecification:

Public Member Functions
	StoredRotamerLibrarySpecification ()
	StoredRotamerLibrarySpecification (std::istream &input)
RotamerLibrarySpecificationOP	clone () const override
	Create a copy of the RotamerLibrarySpecification, respecting the subclassing. More...
utility::vector1< std::map < std::string, core::Vector > > const &	coordinates () const
void	add_rotamer (std::map< std::string, core::Vector > const &rotamer)
	Add a particular rotamer to the list. More...
void	add_rotamers (utility::vector1< std::map< std::string, core::Vector > > const &rotamers)
	Add vector of rotamers to list. More...
core::Real	get_reference_energy () const
void	set_reference_energy (core::Real ref_E_in)
void	set_rotamers (utility::vector1< std::map< std::string, core::Vector > > const &confs)
	Set the coordinates list in an all-at-once fashion. 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...
std::string	keyname () const override
	Which type of SingleResidueRotamerLibrary does this specification sub-type correspond to? More...
Public Member Functions inherited from core::chemical::rotamers::RotamerLibrarySpecification
	RotamerLibrarySpecification ()=default
virtual std::string	cache_tag (core::chemical::ResidueType const &) const
	How, if at all, should the corresponding SingleResidueRotamerLibrary be cached? More...

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

Private Attributes
utility::vector1< std::map < std::string, core::Vector > >	coordinates_
core::Real	ref_energy_ = 0

Detailed Description

A class which stores atom coordinates for a rotamer library. Internally, this is stored as a list of name:coordinate maps.

This is intended as an analog to PDBRotamerLibrarySpecifications for those instances where the coordinates are generated internally or programmatically.

Constructor & Destructor Documentation

core::chemical::rotamers::StoredRotamerLibrarySpecification::StoredRotamerLibrarySpecification ( )

default

core::chemical::rotamers::StoredRotamerLibrarySpecification::StoredRotamerLibrarySpecification

(

std::istream &

input

)

Member Function Documentation

void core::chemical::rotamers::StoredRotamerLibrarySpecification::add_rotamer

(

std::map< std::string, core::Vector > const &

rotamer

)

Add a particular rotamer to the list.

References coordinates_.

void core::chemical::rotamers::StoredRotamerLibrarySpecification::add_rotamers

(

utility::vector1< std::map< std::string, core::Vector > > const &

rotamers

)

Add vector of rotamers to list.

Add a vector of rotamers to the list.

References coordinates_.

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

overridevirtual

Create a copy of the RotamerLibrarySpecification, respecting the subclassing.

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

utility::vector1< std::map< std::string, core::Vector > > const& core::chemical::rotamers::StoredRotamerLibrarySpecification::coordinates ( ) const

inline

References coordinates_.

void core::chemical::rotamers::StoredRotamerLibrarySpecification::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 core::chemical::rotamers::TR().

core::Real core::chemical::rotamers::StoredRotamerLibrarySpecification::get_reference_energy ( ) const

inline

References ref_energy_.

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

static

Referenced by core::pack::rotamers::StoredRotamerLibraryCreator::keyname(), core::chemical::rotamers::StoredRotamerLibrarySpecificationCreator::keyname(), and keyname().

void core::chemical::rotamers::StoredRotamerLibrarySpecification::set_reference_energy ( core::Real  ref_E_in )

inline

References ref_energy_.

void core::chemical::rotamers::StoredRotamerLibrarySpecification::set_rotamers

(

utility::vector1< std::map< std::string, core::Vector > > const &

confs

)

Set the coordinates list in an all-at-once fashion.

References coordinates_.

Member Data Documentation

utility::vector1< std::map< std::string, core::Vector > > core::chemical::rotamers::StoredRotamerLibrarySpecification::coordinates_

private

Referenced by add_rotamer(), add_rotamers(), coordinates(), and set_rotamers().

core::Real core::chemical::rotamers::StoredRotamerLibrarySpecification::ref_energy_ = 0

private

Referenced by get_reference_energy(), and set_reference_energy().

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

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