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core::pack::dunbrack::CoarseSingleResidueLibrary Class Reference

#include <CoarseSingleResidueLibrary.hh>

Inheritance diagram for core::pack::dunbrack::CoarseSingleResidueLibrary:
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Collaboration diagram for core::pack::dunbrack::CoarseSingleResidueLibrary:
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Public Member Functions

 CoarseSingleResidueLibrary ()
 
virtual ~CoarseSingleResidueLibrary ()
 
virtual Real rotamer_energy_deriv (conformation::Residue const &rsd, RotamerLibraryScratchSpace &scratch) const
 Adheres to the contract from SingleLigandRotamerLibrary. More...
 
virtual Real rotamer_energy (conformation::Residue const &rsd, RotamerLibraryScratchSpace &scratch) const
 Adheres to the contract from SingleLigandRotamerLibrary. More...
 
virtual Real best_rotamer_energy (conformation::Residue const &rsd, bool curr_rotamer_only, RotamerLibraryScratchSpace &scratch) const
 Adheres to the contract from SingleLigandRotamerLibrary. 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
 Adheres to the contract from SingleLigandRotamerLibrary. More...
 
virtual
SingleResidueRotamerLibraryOP 
coarsify (coarse::Translator const &map) const
 Adheres to the contract from SingleLigandRotamerLibrary. More...
 
virtual void write_to_file (utility::io::ozstream &out) const
 Adheres to the contract from SingleLigandRotamerLibrary. More...
 
void add_set (Size const phi_bin, Size const psi_bin, CoarseRotamerSetOP rotamers)
 
- Public Member Functions inherited from core::pack::dunbrack::SingleResidueRotamerLibrary
virtual ~SingleResidueRotamerLibrary ()
 
virtual void assign_random_rotamer_with_bias (conformation::Residue const &rsd, 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...
 

Private Attributes

ObjexxFCL::FArray2D
< CoarseRotamerSetOP
rotamers_
 

Constructor & Destructor Documentation

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

Member Function Documentation

void core::pack::dunbrack::CoarseSingleResidueLibrary::add_set ( Size const  phi_bin,
Size const  psi_bin,
CoarseRotamerSetOP  rotamers 
)
Real core::pack::dunbrack::CoarseSingleResidueLibrary::best_rotamer_energy ( conformation::Residue const &  rsd,
bool  curr_rotamer_only,
RotamerLibraryScratchSpace scratch 
) const
virtual
SingleResidueRotamerLibraryOP core::pack::dunbrack::CoarseSingleResidueLibrary::coarsify ( coarse::Translator const &  map) const
virtual

Adheres to the contract from SingleLigandRotamerLibrary.

void core::pack::dunbrack::CoarseSingleResidueLibrary::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
virtual
Real core::pack::dunbrack::CoarseSingleResidueLibrary::rotamer_energy ( conformation::Residue const &  rsd,
RotamerLibraryScratchSpace scratch 
) const
virtual
Real core::pack::dunbrack::CoarseSingleResidueLibrary::rotamer_energy_deriv ( conformation::Residue const &  rsd,
RotamerLibraryScratchSpace scratch 
) const
virtual
void core::pack::dunbrack::CoarseSingleResidueLibrary::write_to_file ( utility::io::ozstream &  out) const
virtual

Member Data Documentation

ObjexxFCL::FArray2D< CoarseRotamerSetOP > core::pack::dunbrack::CoarseSingleResidueLibrary::rotamers_
private

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