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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:
Inheritance graph
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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
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
core::Real core::chemical::rotamers::StoredRotamerLibrarySpecification::ref_energy_ = 0
private

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