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

#include <EnvSmoothEnergy.hh>

Inheritance diagram for core::scoring::methods::EnvSmoothEnergy:
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List of all members.

Public Types


Public Member Functions

 EnvSmoothEnergy ()
virtual EnergyMethodOP clone () const
virtual void setup_for_scoring (pose::Pose &pose, ScoreFunction const &) const
 computes dScore/dNumNeighbors for all residues for rapid use in later atom derivate calculations
virtual void setup_for_derivatives (pose::Pose &pose, ScoreFunction const &sf) const
 causes a neighbor graph update
virtual void residue_energy (conformation::Residue const &rsd, pose::Pose const &, EnergyMap &) const
 evaluates the one-body energy for a residue
virtual void eval_atom_derivative (id::AtomID const &atom_id, pose::Pose const &pose, kinematics::DomainMap const &, ScoreFunction const &, EnergyMap const &weights, Vector &F1, Vector &F2) const
 increments the F1 and F2 derivative vectors for an atom
Distance atomic_interaction_cutoff () const
 unused by the EnvSmoothEnergy class, returns 0
virtual void indicate_required_context_graphs (utility::vector1< bool > &context_graphs_required) const
 Tells the scoring function to maintain the TwelveANeighborGraph.

Member Typedef Documentation

Constructor & Destructor Documentation

core::scoring::methods::EnvSmoothEnergy::EnvSmoothEnergy ( )


Referenced by clone().

Member Function Documentation

Distance core::scoring::methods::EnvSmoothEnergy::atomic_interaction_cutoff ( ) const

unused by the EnvSmoothEnergy class, returns 0

EnvSmoothEnergy distance cutoff.

EnergyMethodOP core::scoring::methods::EnvSmoothEnergy::clone ( ) const [virtual]
void core::scoring::methods::EnvSmoothEnergy::eval_atom_derivative ( id::AtomID const &  atom_id,
pose::Pose const &  pose,
kinematics::DomainMap const &  ,
ScoreFunction const &  ,
EnergyMap const &  weights,
Vector F1,
Vector F2 
) const [virtual]
void core::scoring::methods::EnvSmoothEnergy::indicate_required_context_graphs ( utility::vector1< bool > &  context_graphs_required) const [virtual]

Tells the scoring function to maintain the TwelveANeighborGraph.


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

References core::scoring::twelve_A_neighbor_graph.

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

evaluates the one-body energy for a residue

counts the number of nbr atoms within a given radius of the for the input residue. Because the representative atom on the input residue may be in a different location than the representative atom on the same residue when scoring_begin() is called, these neighbor counts cannot be reused; therefore, scoring_begin does not keep neighbor counts.

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

References core::conformation::Residue::aa(), core::chemical::aa_unk, core::chemical::aa_vrt, core::conformation::Residue::atom(), core::conformation::Residue::atom_index(), core::pose::Pose::energies(), core::scoring::envsmooth, core::conformation::Residue::has_variant_type(), core::conformation::Residue::is_protein(), core::pose::Pose::residue(), core::conformation::Residue::seqpos(), core::scoring::Energies::twelveA_neighbor_graph(), and core::conformation::Atom::xyz().

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

causes a neighbor graph update

stores dScore/dNumNeighbors so that when neighbor atoms on adjacent residues move, their influence on the score of the surrounding residues is rapidly computed.

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

References core::chemical::aa_unk, core::pose::Pose::energies(), core::pose::Pose::residue(), core::pose::Pose::total_residue(), core::pose::Pose::update_residue_neighbors(), and core::conformation::Atom::xyz().

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

computes dScore/dNumNeighbors for all residues for rapid use in later atom derivate calculations

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

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

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