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

#include <ElecDensCenEnergy.hh>

Inheritance diagram for core::scoring::electron_density::ElecDensCenEnergy:
Inheritance graph
[legend]
Collaboration diagram for core::scoring::electron_density::ElecDensCenEnergy:
Collaboration graph
[legend]

List of all members.

Public Member Functions

 ElecDensCenEnergy ()
 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 &sf) const
 Called immediately before atom- and DOF-derivatives are calculated allowing the derived class a chance to prepare for future calls.
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 constraint energy for a given residue.
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
 called during gradient-based minimization inside dfunc
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::ElecDensCenEnergy::ElecDensCenEnergy ( )

Member Function Documentation

EnergyMethodOP core::scoring::electron_density::ElecDensCenEnergy::clone ( ) const [virtual]
virtual bool core::scoring::electron_density::ElecDensCenEnergy::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::ElecDensCenEnergy::defines_residue_pair_energy ( pose::Pose const &  pose,
Size  res1,
Size  res2 
) const [virtual]
void core::scoring::electron_density::ElecDensCenEnergy::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 [virtual]
void core::scoring::electron_density::ElecDensCenEnergy::eval_intrares_energy ( conformation::Residue const &  rsd,
pose::Pose const &  pose,
ScoreFunction const &  sfxn,
EnergyMap emap 
) const [virtual]

Evaluate the intra-residue constraint energy for a given residue.

Implements core::scoring::methods::TwoBodyEnergy.

void core::scoring::electron_density::ElecDensCenEnergy::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::ElecDensCenEnergy::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::ElecDensCenEnergy::long_range_type ( ) const [virtual]
void core::scoring::electron_density::ElecDensCenEnergy::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::aa(), core::chemical::aa_vrt, and core::scoring::elec_dens_whole_structure_ca.

void core::scoring::electron_density::ElecDensCenEnergy::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::pose::Pose::conformation(), core::scoring::electron_density::getDensityMap(), core::pose::Pose::is_fullatom(), core::pose::symmetry::is_symmetric(), and core::scoring::electron_density::ElectronDensity::matchCentroidPose().

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

Member Data Documentation


The documentation for this class was generated from the following files:
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Defines