Rosetta Core  2014.35
Public Member Functions | List of all members
core::pack::dunbrack::SingleResidueRotamerLibrary Class Referenceabstract

SingleResidueRotamerLibrary pure virtual base class. More...

#include <SingleResidueRotamerLibrary.hh>

Public Member Functions

virtual ~SingleResidueRotamerLibrary ()
 
virtual Real rotamer_energy_deriv (conformation::Residue const &rsd, RotamerLibraryScratchSpace &scratch) const =0
 
virtual Real rotamer_energy (conformation::Residue const &rsd, RotamerLibraryScratchSpace &scratch) const =0
 
virtual Real best_rotamer_energy (conformation::Residue const &rsd, bool curr_rotamer_only, RotamerLibraryScratchSpace &scratch) const =0
 Returns the energy of the lowest-energy rotamer accessible to the given residue (based on e.g. its current phi and psi values). If curr_rotamer_only is true, then consider only the idealized version of the residue's current rotamer (local optimum); otherwise, consider all rotamers (global optimum). More...
 
virtual void assign_random_rotamer_with_bias (conformation::Residue const &rsd, pose::Pose const &pose, RotamerLibraryScratchSpace &scratch, numeric::random::RandomGenerator &RG, ChiVector &new_chi_angles, bool perturb_from_rotamer_center) const =0
 Pick a rotamer for the input residue according to the rotamer probability distribution and assign chi angles to the input rsd. If perturb_from_rotamer_center is true, then push the rotamer off from the center; for chi angles with a normal distribution, the perturbation is taken from a Gaussian random number with a standard deviation matching the chi angle's standard deviation. For chi angles that are not normally distributed, the behavior is open to the derived classe's interpretation. More...
 
virtual void fill_rotamer_vector (pose::Pose const &pose, scoring::ScoreFunction const &scorefxn, pack::task::PackerTask const &task, graph::GraphCOP packer_neighbor_graph, chemical::ResidueTypeCOP concrete_residue, conformation::Residue const &existing_residue, utility::vector1< utility::vector1< Real > > const &extra_chi_steps, bool buried, RotamerVector &rotamers) const =0
 
virtual void write_to_file (utility::io::ozstream &out) const =0
 

Detailed Description

SingleResidueRotamerLibrary pure virtual base class.

Constructor & Destructor Documentation

core::pack::dunbrack::SingleResidueRotamerLibrary::~SingleResidueRotamerLibrary ( )
virtual

Member Function Documentation

virtual void core::pack::dunbrack::SingleResidueRotamerLibrary::assign_random_rotamer_with_bias ( conformation::Residue const &  rsd,
pose::Pose const &  pose,
RotamerLibraryScratchSpace scratch,
numeric::random::RandomGenerator RG,
ChiVector new_chi_angles,
bool  perturb_from_rotamer_center 
) const
pure virtual

Pick a rotamer for the input residue according to the rotamer probability distribution and assign chi angles to the input rsd. If perturb_from_rotamer_center is true, then push the rotamer off from the center; for chi angles with a normal distribution, the perturbation is taken from a Gaussian random number with a standard deviation matching the chi angle's standard deviation. For chi angles that are not normally distributed, the behavior is open to the derived classe's interpretation.

Implemented in core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >, core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary, core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >, core::pack::dunbrack::SingleLigandRotamerLibrary, and core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >.

virtual Real core::pack::dunbrack::SingleResidueRotamerLibrary::best_rotamer_energy ( conformation::Residue const &  rsd,
bool  curr_rotamer_only,
RotamerLibraryScratchSpace scratch 
) const
pure virtual

Returns the energy of the lowest-energy rotamer accessible to the given residue (based on e.g. its current phi and psi values). If curr_rotamer_only is true, then consider only the idealized version of the residue's current rotamer (local optimum); otherwise, consider all rotamers (global optimum).

Implemented in core::pack::dunbrack::SemiRotamericSingleResidueDunbrackLibrary< T >, core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary, core::pack::dunbrack::RotamericSingleResidueDunbrackLibrary< T >, core::pack::dunbrack::SingleLigandRotamerLibrary, core::pack::dunbrack::RotamericSingleResiduePeptoidLibrary< T >, and core::pack::dunbrack::CoarseSingleResidueLibrary.

virtual void core::pack::dunbrack::SingleResidueRotamerLibrary::fill_rotamer_vector ( pose::Pose const &  pose,
scoring::ScoreFunction const &  scorefxn,
pack::task::PackerTask const &  task,
graph::GraphCOP  packer_neighbor_graph,
chemical::ResidueTypeCOP  concrete_residue,
conformation::Residue const &  existing_residue,
utility::vector1< utility::vector1< Real > > const &  extra_chi_steps,
bool  buried,
RotamerVector rotamers 
) const
pure virtual
virtual Real core::pack::dunbrack::SingleResidueRotamerLibrary::rotamer_energy ( conformation::Residue const &  rsd,
RotamerLibraryScratchSpace scratch 
) const
pure virtual
virtual Real core::pack::dunbrack::SingleResidueRotamerLibrary::rotamer_energy_deriv ( conformation::Residue const &  rsd,
RotamerLibraryScratchSpace scratch 
) const
pure virtual
virtual void core::pack::dunbrack::SingleResidueRotamerLibrary::write_to_file ( utility::io::ozstream out) const
pure virtual

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