Rosetta 3.4
Public Types | Public Member Functions
core::pack::dunbrack::DunbrackEnergy Class Reference

#include <DunbrackEnergy.hh>

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List of all members.

Public Types

typedef
ContextIndependentOneBodyEnergy 
parent
typedef dunbrack::RotamerLibrary RotamerLibrary

Public Member Functions

 DunbrackEnergy ()
 ctor
virtual ~DunbrackEnergy ()
 dtor
virtual
scoring::methods::EnergyMethodOP 
clone () const
 clone
virtual void residue_energy (conformation::Residue const &rsd, pose::Pose const &pose, scoring::EnergyMap &emap) const
bool minimize_in_whole_structure_context (pose::Pose const &) const
 Should this EnergyMethod have score and derivative evaluation evaluated only in the context of the whole Pose, or can it be included in a decomposed manner for a residue or a set of residue-pairs that are not part of the Pose that's serving as their context? The default method implemented in the base class returns true in order to grandfather in EnergyMethods that have not had their derivatives changed to take advantage of the new derivative-evaluation machinery. Methods that return "true" will not have their residue-energy(-ext) / residue-pair-energy(-ext) methods invoked by the ScoreFunction during its traversal of the MinimizationGraph, and instead will be asked to perform all their work during finalize_total_energies(). Similarly, they will be expected to perform all their work during eval_atom_deriv() instead of during the ScoreFunction's traversal of the MinimizationGraph for derivative evaluation. IMPORTANT: Methods that return "true" cannot be included in RTMin.
virtual bool defines_dof_derivatives (pose::Pose const &p) const
 Yes. The DunbrackEnergy defines derivatives for phi/psi and the chi dihedrals.
Real eval_residue_dof_derivative (conformation::Residue const &rsd, scoring::ResSingleMinimizationData const &min_data, id::DOF_ID const &dof_id, id::TorsionID const &torsion_id, pose::Pose const &pose, scoring::ScoreFunction const &sfxn, scoring::EnergyMap const &weights) const
 Evaluate the phi/psi and chi dihedral derivatives for the input residue.
virtual Real eval_dof_derivative (id::DOF_ID const &dof_id, id::TorsionID const &tor_id, pose::Pose const &pose, scoring::ScoreFunction const &sfxn, scoring::EnergyMap const &weights) const
 Deprecated.
virtual void indicate_required_context_graphs (utility::vector1< bool > &) const
 DunbrackEnergy is context independent; indicates that no context graphs are required.

Member Typedef Documentation


Constructor & Destructor Documentation

core::pack::dunbrack::DunbrackEnergy::DunbrackEnergy ( )

ctor

Referenced by clone().

core::pack::dunbrack::DunbrackEnergy::~DunbrackEnergy ( ) [virtual]

dtor


Member Function Documentation

EnergyMethodOP core::pack::dunbrack::DunbrackEnergy::clone ( ) const [virtual]
bool core::pack::dunbrack::DunbrackEnergy::defines_dof_derivatives ( pose::Pose const &  p) const [virtual]

Yes. The DunbrackEnergy defines derivatives for phi/psi and the chi dihedrals.

Reimplemented from core::scoring::methods::OneBodyEnergy.

Real core::pack::dunbrack::DunbrackEnergy::eval_dof_derivative ( id::DOF_ID const &  dof_id,
id::TorsionID const &  tor_id,
pose::Pose const &  pose,
scoring::ScoreFunction const &  sfxn,
scoring::EnergyMap const &  weights 
) const [virtual]
Real core::pack::dunbrack::DunbrackEnergy::eval_residue_dof_derivative ( conformation::Residue const &  rsd,
scoring::ResSingleMinimizationData const &  min_data,
id::DOF_ID const &  dof_id,
id::TorsionID const &  torsion_id,
pose::Pose const &  pose,
scoring::ScoreFunction const &  sfxn,
scoring::EnergyMap const &  weights 
) const [virtual]
void core::pack::dunbrack::DunbrackEnergy::indicate_required_context_graphs ( utility::vector1< bool > &  ) const [virtual]

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

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

bool core::pack::dunbrack::DunbrackEnergy::minimize_in_whole_structure_context ( pose::Pose const &  ) const [inline, virtual]

Should this EnergyMethod have score and derivative evaluation evaluated only in the context of the whole Pose, or can it be included in a decomposed manner for a residue or a set of residue-pairs that are not part of the Pose that's serving as their context? The default method implemented in the base class returns true in order to grandfather in EnergyMethods that have not had their derivatives changed to take advantage of the new derivative-evaluation machinery. Methods that return "true" will not have their residue-energy(-ext) / residue-pair-energy(-ext) methods invoked by the ScoreFunction during its traversal of the MinimizationGraph, and instead will be asked to perform all their work during finalize_total_energies(). Similarly, they will be expected to perform all their work during eval_atom_deriv() instead of during the ScoreFunction's traversal of the MinimizationGraph for derivative evaluation. IMPORTANT: Methods that return "true" cannot be included in RTMin.

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

void core::pack::dunbrack::DunbrackEnergy::residue_energy ( conformation::Residue const &  rsd,
pose::Pose const &  pose,
scoring::EnergyMap emap 
) const [virtual]

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