core::scoring::methods::SuckerEnergy Class Reference

#include <SuckerEnergy.hh>

Inheritance diagram for core::scoring::methods::SuckerEnergy:

Collaboration diagram for core::scoring::methods::SuckerEnergy:

List of all members.

Public Types
typedef ContextIndependentTwoBodyEnergy	parent
Public Member Functions
	SuckerEnergy ()
	~SuckerEnergy ()
virtual EnergyMethodOP	clone () const
	clone
virtual void	residue_pair_energy (conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &scorefxn, EnergyMap &emap) const
	Evaluate the interaction between a given residue pair accumulating the unweighted energies in an EnergyMap.
virtual void	eval_atom_derivative (id::AtomID const &atom_id, pose::Pose const &pose, kinematics::DomainMap const &domain_map, ScoreFunction const &, EnergyMap const &weights, Vector &F1, Vector &F2) const
virtual Distance	atomic_interaction_cutoff () const
	SuckerEnergy distance cutoff set to the same cutoff used by EtableEnergy, for now.
Distance	interaction_cutoff () const
virtual void	indicate_required_context_graphs (utility::vector1< bool > &context_graphs_required) const
	SuckerEnergy requires that Energies class maintains a TenANeighborGraph.
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.

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Member Typedef Documentation

typedef ContextIndependentTwoBodyEnergy core::scoring::methods::SuckerEnergy::parent

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

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Constructor & Destructor Documentation

core::scoring::methods::SuckerEnergy::SuckerEnergy

(

)

Referenced by clone().

core::scoring::methods::SuckerEnergy::~SuckerEnergy

(

)

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Member Function Documentation

Distance core::scoring::methods::SuckerEnergy::atomic_interaction_cutoff

(

)

const [virtual]

SuckerEnergy distance cutoff set to the same cutoff used by EtableEnergy, for now.

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

References interaction_cutoff().

EnergyMethodOP core::scoring::methods::SuckerEnergy::clone

(

)

const [virtual]

clone

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

References SuckerEnergy().

virtual bool core::scoring::methods::SuckerEnergy::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::methods::SuckerEnergy::eval_atom_derivative	(	id::AtomID const &	id,
		pose::Pose const &	pose,
		kinematics::DomainMap const &	domain_map,
		ScoreFunction const &	,
		EnergyMap const &	weights,
		Vector &	F1,
		Vector &	F2
	)		const [virtual]

probably move this logic to PairEPotential ??

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

References core::scoring::methods::count_atom(), make_table_of_pilot_apps::d, DIST_TH, core::conformation::Residue::name(), make_table_of_pilot_apps::name, core::conformation::Residue::nheavyatoms(), core::pose::Pose::residue(), core::scoring::suck, core::pose::Pose::total_residue(), core::conformation::Atom::type(), core::conformation::Atom::xyz(), and core::pose::Pose::xyz().

void core::scoring::methods::SuckerEnergy::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::SuckerEnergy::indicate_required_context_graphs

(

utility::vector1< bool > &

context_graphs_required

)

const [virtual]

SuckerEnergy requires that Energies class maintains a TenANeighborGraph.

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

Distance core::scoring::methods::SuckerEnergy::interaction_cutoff

(

)

const

non-virtual accessor for speed

non-virtual accessor for speed; assumption: SuckerEnergy is not inherrited from.

References DIST_TH.

Referenced by atomic_interaction_cutoff().

void core::scoring::methods::SuckerEnergy::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.

References core::conformation::Residue::atom(), core::scoring::methods::count_atom(), make_table_of_pilot_apps::d, DIST_TH, make_table_of_pilot_apps::f, core::conformation::Residue::name(), core::conformation::Residue::nheavyatoms(), core::conformation::Residue::seqpos(), core::scoring::suck, and core::conformation::Residue::xyz().

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

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