core::scoring::methods::CSD_TorsionEnergy Class Reference

A knowledge-based torsional potential for small molecules derived from the Cambridge Structural Database by KWK. More...

#include <CSD_TorsionEnergy.hh>

Inheritance diagram for core::scoring::methods::CSD_TorsionEnergy:

Collaboration diagram for core::scoring::methods::CSD_TorsionEnergy:

List of all members.

Public Member Functions
	CSD_TorsionEnergy ()
	THIS CLASS REQUIRES AN EnergyMethodCreator TO WORK PROPERLY.
virtual	~CSD_TorsionEnergy ()
virtual EnergyMethodOP	clone () const
	clone
virtual void	setup_for_packing (pose::Pose &pose, utility::vector1< bool > const &, utility::vector1< bool > const &) const
	setup for packing
virtual void	setup_for_scoring (pose::Pose &pose, ScoreFunction const &) const
	setup for scoring
virtual void	setup_for_derivatives (pose::Pose &pose, ScoreFunction const &) const
	setup for derivatives
virtual void	residue_pair_energy (conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &, EnergyMap &emap) const
	Evaluate the interaction between a given residue pair accumulating the unweighted energies in an EnergyMap.
virtual bool	defines_intrares_energy (EnergyMap const &) const
	Two body energies are able to define intra-residue energies, and to do so only in the presence of certain non-zero weights. The ScoreFunction will hand over its weight set as it asks whether the energy method defines an intraresidue energy or not.
virtual void	eval_intrares_energy (conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const
	Evaluate the intra-residue energy for a given residue.
virtual Real	eval_dof_derivative (id::DOF_ID const &dof_id, id::TorsionID const &tor_id, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap const &weights) const
virtual Distance	atomic_interaction_cutoff () const
	CSD_TorsionEnergy does not have an atomic interation threshold.
virtual void	indicate_required_context_graphs (utility::vector1< bool > &) const
	CSD_TorsionEnergy is context independent; indicates that no context graphs are required.

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Detailed Description

A knowledge-based torsional potential for small molecules derived from the Cambridge Structural Database by KWK.

Implemented as a two-body term to allow for torsions between multi-residue ligands.

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Constructor & Destructor Documentation

core::scoring::methods::CSD_TorsionEnergy::CSD_TorsionEnergy

(

)

THIS CLASS REQUIRES AN EnergyMethodCreator TO WORK PROPERLY.

Referenced by clone().

core::scoring::methods::CSD_TorsionEnergy::~CSD_TorsionEnergy

(

)

[virtual]

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Member Function Documentation

Distance core::scoring::methods::CSD_TorsionEnergy::atomic_interaction_cutoff

(

)

const [virtual]

CSD_TorsionEnergy does not have an atomic interation threshold.

Implements core::scoring::methods::ShortRangeTwoBodyEnergy.

EnergyMethodOP core::scoring::methods::CSD_TorsionEnergy::clone

(

)

const [virtual]

clone

Implements core::scoring::methods::EnergyMethod.

References CSD_TorsionEnergy().

bool core::scoring::methods::CSD_TorsionEnergy::defines_intrares_energy

(

EnergyMap const &

weights

)

const [virtual]

Two body energies are able to define intra-residue energies, and to do so only in the presence of certain non-zero weights. The ScoreFunction will hand over its weight set as it asks whether the energy method defines an intraresidue energy or not.

For example, the Etable method defines intra-residue energies only when one or more of the fa_intra_{atr,rep,sol} weights are non-zero.

Implements core::scoring::methods::TwoBodyEnergy.

Real core::scoring::methods::CSD_TorsionEnergy::eval_dof_derivative	(	id::DOF_ID const &	dof_id,
		id::TorsionID const &	tor_id,
		pose::Pose const &	pose,
		ScoreFunction const &	sfxn,
		EnergyMap const &	weights
	)		const [virtual]

void core::scoring::methods::CSD_TorsionEnergy::eval_intrares_energy	(	conformation::Residue const &	rsd,
		pose::Pose const &	pose,
		ScoreFunction const &	sfxn,
		EnergyMap &	emap
	)		const [virtual]

Evaluate the intra-residue energy for a given residue.

Implements core::scoring::methods::TwoBodyEnergy.

void core::scoring::methods::CSD_TorsionEnergy::indicate_required_context_graphs

(

utility::vector1< bool > &

)

const [virtual]

CSD_TorsionEnergy is context independent; indicates that no context graphs are required.

Implements core::scoring::methods::EnergyMethod.

void core::scoring::methods::CSD_TorsionEnergy::residue_pair_energy	(	conformation::Residue const &	rsd1,
		conformation::Residue const &	rsd2,
		pose::Pose const &	pose,
		ScoreFunction const &	sfxn,
		EnergyMap &	emap
	)		const [virtual]

Evaluate the interaction between a given residue pair accumulating the unweighted energies in an EnergyMap.

Implements core::scoring::methods::TwoBodyEnergy.

void core::scoring::methods::CSD_TorsionEnergy::setup_for_derivatives	(	pose::Pose &	pose,
		ScoreFunction const &
	)		const [virtual]

setup for derivatives

Reimplemented from core::scoring::methods::EnergyMethod.

References core::pose::Pose::update_residue_neighbors().

virtual void core::scoring::methods::CSD_TorsionEnergy::setup_for_packing	(	pose::Pose &	pose,
		utility::vector1< bool > const &	,
		utility::vector1< bool > const &
	)		const [virtual]

setup for packing

Reimplemented from core::scoring::methods::EnergyMethod.

void core::scoring::methods::CSD_TorsionEnergy::setup_for_scoring	(	pose::Pose &	pose,
		ScoreFunction const &
	)		const [virtual]

setup for scoring

Reimplemented from core::scoring::methods::EnergyMethod.

References core::pose::Pose::update_residue_neighbors().

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

• src/core/scoring/methods/CSD_TorsionEnergy.hh
• src/core/scoring/methods/CSD_TorsionEnergy.cc