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

#include <PoissonBoltzmannEnergy.hh>

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List of all members.

Public Types

typedef
ContextIndependentLRTwoBodyEnergy 
parent

Public Member Functions

 PoissonBoltzmannEnergy ()
 ctor
virtual EnergyMethodOP clone () const
 clone
methods::LongRangeEnergyType long_range_type () const
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 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
Real revamp_weight_by_burial (conformation::Residue const &rsd, pose::Pose const &pose) const
bool residue_in_chains (conformation::Residue const &rsd, utility::vector1< Size > chains) const
virtual void eval_intrares_energy (conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const
 Evaluate the intra-residue 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 indicate_required_context_graphs (utility::vector1< bool > &) const
 PB Energy is context independent and thus indicates that no context graphs need to be maintained by class Energies.

Member Typedef Documentation


Constructor & Destructor Documentation

core::scoring::methods::PoissonBoltzmannEnergy::PoissonBoltzmannEnergy ( )

Member Function Documentation

EnergyMethodOP core::scoring::methods::PoissonBoltzmannEnergy::clone ( ) const [virtual]
virtual bool core::scoring::methods::PoissonBoltzmannEnergy::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::methods::PoissonBoltzmannEnergy::defines_residue_pair_energy ( pose::Pose const &  pose,
Size  res1,
Size  res2 
) const [virtual]

void PoissonBoltzmannEnergy::residue_energy( conformation::Residue const & rsd, pose::Pose const &, EnergyMap & emap ) const { Real PB_score_residue, PB_score_backbone, PB_score_sidechain; core::scoring::get_PB_potential().eval_PB_energy_residue( rsd, PB_score_residue, PB_score_backbone, PB_score_sidechain ); emap[ PB_elec ] += PB_score_sidechain; }

Implements core::scoring::methods::LongRangeTwoBodyEnergy.

void core::scoring::methods::PoissonBoltzmannEnergy::eval_intrares_energy ( conformation::Residue const &  rsd,
pose::Pose const &  pose,
ScoreFunction const &  sfxn,
EnergyMap emap 
) const [virtual]

Evaluate the intra-residue energy for a given residue.

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

void core::scoring::methods::PoissonBoltzmannEnergy::indicate_required_context_graphs ( utility::vector1< bool > &  ) const [virtual]

PB Energy is context independent and thus indicates that no context graphs need to be maintained by class Energies.

Energy is context independent and thus indicates that no context graphs need to be maintained by class Energies.

virtual void residue_energy( conformation::Residue const & rsd, pose::Pose const & pose, EnergyMap & emap ) const;

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

methods::LongRangeEnergyType core::scoring::methods::PoissonBoltzmannEnergy::long_range_type ( ) const [virtual]
bool core::scoring::methods::PoissonBoltzmannEnergy::residue_in_chains ( conformation::Residue const &  rsd,
utility::vector1< Size chains 
) const
void core::scoring::methods::PoissonBoltzmannEnergy::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::scoring::PoissonBoltzmannPotential::eval_PB_energy_residue(), core::scoring::get_PB_potential(), core::scoring::PB_elec, revamp_weight_by_burial(), and core::conformation::Residue::seqpos().

Real core::scoring::methods::PoissonBoltzmannEnergy::revamp_weight_by_burial ( conformation::Residue const &  rsd,
pose::Pose const &  pose 
) const
void core::scoring::methods::PoissonBoltzmannEnergy::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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