Rosetta 3.4
Public Types | Public Member Functions
core::scoring::methods::SmoothEnvEnergy Class Reference

#include <SmoothEnvEnergy.hh>

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List of all members.

Public Types

typedef
ContextDependentOneBodyEnergy 
parent

Public Member Functions

 SmoothEnvEnergy ()
 c-tor
virtual EnergyMethodOP clone () const
 clone
virtual void setup_for_scoring (pose::Pose &pose, ScoreFunction const &) const
virtual void residue_energy (conformation::Residue const &rsd, pose::Pose const &pose, EnergyMap &emap) const
 Evaluate the one-body energies for a particular residue, in the context of a given Pose, and increment those energies in the input Emap (do not overwrite them).
virtual void eval_residue_derivatives (conformation::Residue const &rsd, ResSingleMinimizationData const &min_data, pose::Pose const &pose, EnergyMap const &weights, utility::vector1< DerivVectorPair > &atom_derivs) const
 Evaluate the derivative for an atom in a residue in the context of a particular pose, and increment the F1 and F2 vectors. This base class provides a default noop implementation of this function. The calling function must guarantee that this EnergyMethod has had the opportunity to update the input ResSingleMinimizationData object for the given residue in a call to prepare_for_minimization before this function is invoked. The Pose merely serves as context, and the input residue is not required to be a member of the Pose. DEPRECATED -- too slow.
virtual void finalize_total_energy (pose::Pose &pose, ScoreFunction const &, EnergyMap &) const
 called by the ScoreFunction at the end of energy evaluation. The derived class has the opportunity to accumulate a score into the pose's total_energy EnergyMap. WholeStructure energies operate within this method; any method using a NeighborList during minimization would also operate within this function call.
virtual void indicate_required_context_graphs (utility::vector1< bool > &) 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.

Member Typedef Documentation


Constructor & Destructor Documentation

core::scoring::methods::SmoothEnvEnergy::SmoothEnvEnergy ( )

c-tor

Referenced by clone().


Member Function Documentation

EnergyMethodOP core::scoring::methods::SmoothEnvEnergy::clone ( ) const [virtual]
void core::scoring::methods::SmoothEnvEnergy::eval_residue_derivatives ( conformation::Residue const &  rsd,
ResSingleMinimizationData const &  min_data,
pose::Pose const &  pose,
EnergyMap const &  weights,
utility::vector1< DerivVectorPair > &  atom_derivs 
) const [virtual]

Evaluate the derivative for an atom in a residue in the context of a particular pose, and increment the F1 and F2 vectors. This base class provides a default noop implementation of this function. The calling function must guarantee that this EnergyMethod has had the opportunity to update the input ResSingleMinimizationData object for the given residue in a call to prepare_for_minimization before this function is invoked. The Pose merely serves as context, and the input residue is not required to be a member of the Pose. DEPRECATED -- too slow.

Evaluate the derivatives for all atoms on this residue and increment them into the input atom_derivs vector1. The calling function must guarantee that setup for derivatives is called before this function is, and that the atom_derivs vector contains at least as many entries as there are atoms in the input Residue. This base class provides a default noop implementation of this function.

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

References core::conformation::Residue::aa(), core::conformation::Residue::atom(), core::scoring::cen_pair_smooth, core::scoring::cenpack_smooth, core::scoring::SmoothEnvPairPotential::evaluate_env_and_cbeta_deriv(), core::conformation::Residue::has_variant_type(), core::conformation::Residue::nbr_atom(), core::chemical::num_canonical_aas, and protocols::kinmatch::xyz().

void core::scoring::methods::SmoothEnvEnergy::finalize_total_energy ( pose::Pose pose,
ScoreFunction const &  sfxn,
EnergyMap total_energy 
) const [virtual]

called by the ScoreFunction at the end of energy evaluation. The derived class has the opportunity to accumulate a score into the pose's total_energy EnergyMap. WholeStructure energies operate within this method; any method using a NeighborList during minimization would also operate within this function call.

called at the end of energy evaluation

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

References core::scoring::SmoothEnvPairPotential::finalize().

virtual void core::scoring::methods::SmoothEnvEnergy::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.

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

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

Evaluate the one-body energies for a particular residue, in the context of a given Pose, and increment those energies in the input Emap (do not overwrite them).

Implements core::scoring::methods::ContextDependentOneBodyEnergy.

References core::conformation::Residue::aa(), core::scoring::cbeta_smooth, core::scoring::cen_env_smooth, core::scoring::SmoothEnvPairPotential::evaluate_env_and_cbeta_scores(), core::conformation::Residue::has_variant_type(), and core::chemical::num_canonical_aas.

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

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