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

#include <CoarseSingleResidueLibrary.hh>

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

Adheres to the contract from SingleLigandRotamerLibrary.

Implements core::pack::dunbrack::SingleResidueRotamerLibrary.

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

Adheres to the contract from SingleLigandRotamerLibrary.

Implements core::pack::dunbrack::SingleResidueRotamerLibrary.

Real core::pack::dunbrack::CoarseSingleResidueLibrary::rotamer_energy ( conformation::Residue const &  rsd, RotamerLibraryScratchSpace &  scratch  ) const

virtual

Adheres to the contract from SingleLigandRotamerLibrary.

Implements core::pack::dunbrack::SingleResidueRotamerLibrary.

Real core::pack::dunbrack::CoarseSingleResidueLibrary::rotamer_energy_deriv ( conformation::Residue const &  rsd, RotamerLibraryScratchSpace &  scratch  ) const

virtual

Adheres to the contract from SingleLigandRotamerLibrary.

Implements core::pack::dunbrack::SingleResidueRotamerLibrary.

void core::pack::dunbrack::CoarseSingleResidueLibrary::write_to_file ( utility::io::ozstream &  out ) const

virtual

Adheres to the contract from SingleLigandRotamerLibrary.

Implements core::pack::dunbrack::SingleResidueRotamerLibrary.

Member Data Documentation

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

private

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

• symlinks/rosetta/src/core/pack/dunbrack/CoarseSingleResidueLibrary.hh
• symlinks/rosetta/src/core/pack/dunbrack/CoarseSingleResidueLibrary.cc