Rosetta 3.4
Public Member Functions | Public Attributes
core::scoring::electron_density::PattersonCorrEnergy Class Reference

#include <PattersonCorrEnergy.hh>

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List of all members.

Public Member Functions

 PattersonCorrEnergy ()
 c-tor
virtual methods::EnergyMethodOP clone () const
 clone
methods::LongRangeEnergyType long_range_type () const
virtual bool defines_residue_pair_energy (pose::Pose const &pose, Size res1, Size res2) const
virtual void setup_for_scoring (pose::Pose &pose, ScoreFunction const &) const
virtual void setup_for_derivatives (pose::Pose &pose, ScoreFunction const &sfxn) const
 Called immediately before atom- and DOF-derivatives are calculated allowing the derived class a chance to prepare for future calls.
virtual void finalize_after_derivatives (pose::Pose &, ScoreFunction const &) const
 called at the end of derivatives evaluation
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.
virtual void setup_for_packing (pose::Pose &, utility::vector1< bool > const &, utility::vector1< bool > const &) const
virtual void update_residue_for_packing (pose::Pose &, Size resid) const
virtual void residue_pair_energy (conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const
 Evaluate the interaction between a given residue pair accumulating the unweighted energies in an EnergyMap.
virtual void finalize_total_energy (pose::Pose const &pose, ScoreFunction const &, EnergyMap &totals) const
 called at the end of energy evaluation
virtual void eval_atom_derivative (id::AtomID const &id, pose::Pose const &pose, kinematics::DomainMap const &, ScoreFunction const &sfxn, EnergyMap const &weights, Vector &F1, Vector &F2) const
 Evaluate the XYZ derivative for an atom in the pose. Called during the atomtree derivative calculation, atom_tree_minimize.cc, through the ScoreFunction::eval_atom_derivative intermediary. F1 and F2 should not zeroed, rather, this class should accumulate its contribution from this atom's XYZ derivative.
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.

Public Attributes

 __pad0__:ContextDependentLRTwoBodyEnergy parent

Constructor & Destructor Documentation

core::scoring::electron_density::PattersonCorrEnergy::PattersonCorrEnergy ( )

Member Function Documentation

EnergyMethodOP core::scoring::electron_density::PattersonCorrEnergy::clone ( ) const [virtual]
virtual bool core::scoring::electron_density::PattersonCorrEnergy::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.

bool core::scoring::electron_density::PattersonCorrEnergy::defines_residue_pair_energy ( pose::Pose const &  pose,
Size  res1,
Size  res2 
) const [virtual]
void core::scoring::electron_density::PattersonCorrEnergy::eval_atom_derivative ( id::AtomID const &  id,
pose::Pose const &  pose,
kinematics::DomainMap const &  domain_map,
ScoreFunction const &  sfxn,
EnergyMap const &  emap,
Vector F1,
Vector F2 
) const [virtual]

Evaluate the XYZ derivative for an atom in the pose. Called during the atomtree derivative calculation, atom_tree_minimize.cc, through the ScoreFunction::eval_atom_derivative intermediary. F1 and F2 should not zeroed, rather, this class should accumulate its contribution from this atom's XYZ derivative.

The derivative scheme is based on that of Abe, Braun, Noguti and Go (1984) "Rapid Calculation of First and Second Derivatives of Conformational Energy with Respect to Dihedral Angles for Proteins. General Recurrent Equations" Computers & Chemistry 8(4) pp. 239-247. F1 and F2 correspond roughly to Fa and Ga, respectively, of equations 7a & 7b in that paper.

default implementation does not alter either the F1 or F2 vectors.

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

References core::conformation::Residue::aa(), core::chemical::aa_vrt, core::conformation::Residue::atom_type(), core::scoring::electron_density::ElectronDensity::dCCdx_pat(), core::scoring::electron_density::getDensityMap(), core::pose::Pose::is_fullatom(), core::chemical::AtomType::is_heavyatom(), core::pose::symmetry::is_symmetric(), core::scoring::patterson_cc, core::pose::Pose::residue(), core::scoring::rna::X, and core::pose::Pose::xyz().

virtual void core::scoring::electron_density::PattersonCorrEnergy::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::electron_density::PattersonCorrEnergy::finalize_after_derivatives ( pose::Pose ,
ScoreFunction const &   
) const [virtual]

called at the end of derivatives evaluation

default implementation noop

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

void core::scoring::electron_density::PattersonCorrEnergy::finalize_total_energy ( pose::Pose const &  pose,
ScoreFunction const &  ,
EnergyMap totals 
) const [virtual]

called at the end of energy evaluation

virtual void core::scoring::electron_density::PattersonCorrEnergy::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.

methods::LongRangeEnergyType core::scoring::electron_density::PattersonCorrEnergy::long_range_type ( ) const [virtual]
void core::scoring::electron_density::PattersonCorrEnergy::residue_pair_energy ( conformation::Residue const &  rsd1,
conformation::Residue const &  rsd2,
pose::Pose const &  pose,
ScoreFunction const &  sfxn,
EnergyMap emap 
) const [virtual]
void core::scoring::electron_density::PattersonCorrEnergy::setup_for_derivatives ( pose::Pose pose,
ScoreFunction const &  sfxn 
) const [virtual]

Called immediately before atom- and DOF-derivatives are calculated allowing the derived class a chance to prepare for future calls.

default implementation noop

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

References core::scoring::electron_density::getDensityMap(), core::pose::Pose::is_fullatom(), and core::scoring::electron_density::ElectronDensity::matchPoseToPatterson().

virtual void core::scoring::electron_density::PattersonCorrEnergy::setup_for_packing ( pose::Pose ,
utility::vector1< bool > const &  ,
utility::vector1< bool > const &   
) const [inline, virtual]

default implementation noop

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

void core::scoring::electron_density::PattersonCorrEnergy::setup_for_scoring ( pose::Pose pose,
ScoreFunction const &   
) const [virtual]
void core::scoring::electron_density::PattersonCorrEnergy::update_residue_for_packing ( pose::Pose pose,
Size  resid 
) const [virtual]

Member Data Documentation


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