core::scoring::etable::CoarseEtableEnergy Class Reference

#include <CoarseEtableEnergy.hh>

Inheritance diagram for core::scoring::etable::CoarseEtableEnergy:

Collaboration diagram for core::scoring::etable::CoarseEtableEnergy:

List of all members.

Public Types
typedef BaseEtableEnergy < CoarseEtableEnergy >	parent
Public Member Functions
	CoarseEtableEnergy (Etable const &etable_in, methods::EnergyMethodOptions const &options, coarse::CoarseEtableCAP coarse_etable_in)
	Constructor that belongs in a .cc file!
EnergyMethodOP	clone () const
void	derived_prepare_for_residue_pair (Size const res1, Size const res2, pose::Pose const &pose) const
void	indicate_required_context_graphs (utility::vector1< bool > &context_graphs_required) const
	Indicate in the context-graphs-required list which context-graphs this energy method requires that the Pose maintain when doing neighbor evaluation. Context graphs are allowed.
void	setup_for_scoring_ (pose::Pose const &pose, scoring::ScoreFunction const &) const
void	atom_pair_energy_ (conformation::Atom const &atom1, conformation::Atom const &atom2, Real const weight, Energy &atr, Energy &rep, Energy &solv, Energy &bb, Real &dsq) const
void	pair_energy_H_ (conformation::Atom const &atom1, conformation::Atom const &atom2, Real weight, Energy &atr, Energy &rep, Energy &solv, Energy &bb) const
Real	eval_dE_dR_over_r_ (conformation::Atom const &atom1, conformation::Atom const &atom2, EnergyMap const &weights, Vector &f1, Vector &f2) const
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 &, pose::Pose const &, ScoreFunction const &, EnergyMap &) const
	Evaluate the intra-residue energy for a given residue.

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Member Typedef Documentation

typedef BaseEtableEnergy< CoarseEtableEnergy > core::scoring::etable::CoarseEtableEnergy::parent

Reimplemented from core::scoring::methods::ContextIndependentTwoBodyEnergy.

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Constructor & Destructor Documentation

core::scoring::etable::CoarseEtableEnergy::CoarseEtableEnergy	(	Etable const &	etable_in,
		methods::EnergyMethodOptions const &	options,
		coarse::CoarseEtableCAP	coarse_etable_in
	)

Constructor that belongs in a .cc file!

References core::scoring::etable::Etable::atom_set().

Referenced by clone().

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Member Function Documentation

void core::scoring::etable::CoarseEtableEnergy::atom_pair_energy_	(	conformation::Atom const &	atom1,
		conformation::Atom const &	atom2,
		Real const	weight,
		Energy &	atr,
		Energy &	rep,
		Energy &	solv,
		Energy &	bb,
		Real &	dsq
	)		const [inline]

Reimplemented from core::scoring::etable::BaseEtableEnergy< CoarseEtableEnergy >.

References core::scoring::etable::BaseEtableEnergy< CoarseEtableEnergy >::atom_pair_energy_(), and core::scoring::etable::BaseEtableEnergy< CoarseEtableEnergy >::interpolate_bins().

EnergyMethodOP core::scoring::etable::CoarseEtableEnergy::clone

(

)

const [inline, virtual]

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

References CoarseEtableEnergy().

virtual bool core::scoring::etable::CoarseEtableEnergy::defines_intrares_energy

(

EnergyMap const &

weights

)

const [inline, 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.

void core::scoring::etable::CoarseEtableEnergy::derived_prepare_for_residue_pair	(	Size const	res1,
		Size const	res2,
		pose::Pose const &	pose
	)		const

Reimplemented from core::scoring::etable::BaseEtableEnergy< CoarseEtableEnergy >.

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

Real core::scoring::etable::CoarseEtableEnergy::eval_dE_dR_over_r_	(	conformation::Atom const &	atom1,
		conformation::Atom const &	atom2,
		EnergyMap const &	weights,
		Vector &	f1,
		Vector &	f2
	)		const [inline]

How does the coarse_etable_ know which residue pair this is? when is coarse_etable_->set_residue_pair( rsd1, rsd2 ); called?

Reimplemented from core::scoring::etable::BaseEtableEnergy< CoarseEtableEnergy >.

References core::scoring::etable::BaseEtableEnergy< CoarseEtableEnergy >::eval_dE_dR_over_r_(), core::scoring::etable::BaseEtableEnergy< CoarseEtableEnergy >::interpolate_bins(), and core::conformation::Atom::xyz().

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

Evaluate the intra-residue energy for a given residue.

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

void core::scoring::etable::CoarseEtableEnergy::indicate_required_context_graphs

(

utility::vector1< bool > &

context_graphs_required

)

const [inline, virtual]

Indicate in the context-graphs-required list which context-graphs this energy method requires that the Pose maintain when doing neighbor evaluation. Context graphs are allowed.

Reimplemented from core::scoring::etable::BaseEtableEnergy< CoarseEtableEnergy >.

References core::scoring::ten_A_neighbor_graph.

void core::scoring::etable::CoarseEtableEnergy::pair_energy_H_	(	conformation::Atom const &	atom1,
		conformation::Atom const &	atom2,
		Real	weight,
		Energy &	atr,
		Energy &	rep,
		Energy &	solv,
		Energy &	bb
	)		const [inline]

Reimplemented from core::scoring::etable::BaseEtableEnergy< CoarseEtableEnergy >.

References core::scoring::etable::BaseEtableEnergy< CoarseEtableEnergy >::interpolate_bins(), and core::scoring::etable::BaseEtableEnergy< CoarseEtableEnergy >::pair_energy_H_().

void core::scoring::etable::CoarseEtableEnergy::setup_for_scoring_	(	pose::Pose const &	pose,
		scoring::ScoreFunction const &
	)		const

References core::chemical::ResidueType::atom_type_set_ptr(), core::pose::Pose::residue(), core::pose::Pose::total_residue(), and core::conformation::Residue::type().

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

• src/core/scoring/etable/CoarseEtableEnergy.hh
• src/core/scoring/etable/CoarseEtableEnergy.cc