#include <CoarseSingleResidueLibrary.hh>

Inheritance diagram for core::pack::dunbrack::CoarseSingleResidueLibrary:

Collaboration diagram for core::pack::dunbrack::CoarseSingleResidueLibrary:

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_

Detailed Description

Definition at line 33 of file CoarseSingleResidueLibrary.hh.

Constructor & Destructor Documentation

core::pack::dunbrack::CoarseSingleResidueLibrary::CoarseSingleResidueLibrary ( )

Definition at line 25 of file CoarseSingleResidueLibrary.cc.

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

virtual

Definition at line 27 of file CoarseSingleResidueLibrary.cc.

Member Function Documentation

void core::pack::dunbrack::CoarseSingleResidueLibrary::add_set	(	Size const	phi_bin,
		Size const	psi_bin,
		CoarseRotamerSetOP	rotamers
	)

Definition at line 93 of file CoarseSingleResidueLibrary.cc.

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.

Definition at line 51 of file CoarseSingleResidueLibrary.cc.

SingleResidueRotamerLibraryOP core::pack::dunbrack::CoarseSingleResidueLibrary::coarsify ( coarse::Translator const & map) const

virtual

Adheres to the contract from SingleLigandRotamerLibrary.

Definition at line 77 of file CoarseSingleResidueLibrary.cc.

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.

Definition at line 62 of file CoarseSingleResidueLibrary.cc.

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.

Definition at line 41 of file CoarseSingleResidueLibrary.cc.

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