Rosetta 3.4
Public Member Functions | Public Attributes
core::scoring::interface::DDPscore Class Reference

#include <DDPscore.hh>

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List of all members.

Public Member Functions

 DDPscore ()
virtual methods::EnergyMethodOP clone () const
virtual void setup_for_scoring (pose::Pose &pose, ScoreFunction const &) const
virtual void setup_for_packing (pose::Pose &pose, utility::vector1< bool > const &, utility::vector1< bool > const &) const
virtual void setup_for_derivatives (pose::Pose &pose, ScoreFunction const &) const
 Called immediately before atom- and DOF-derivatives are calculated allowing the derived class a chance to prepare for future calls.
virtual void residue_pair_energy (conformation::Residue const &rsd1, conformation::Residue const &rsd2, const pose::Pose &pose, const ScoreFunction &sfxn, EnergyMap &emap) const
 Evaluate the interaction between a given residue pair accumulating the unweighted energies in an EnergyMap.
bool defines_intrares_energy (core::scoring::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 (const core::conformation::Residue &, const core::pose::Pose &, const core::scoring::ScoreFunction &, core::scoring::EnergyMap &) const
 Evaluate the intra-residue energy for a given residue.
virtual void indicate_required_context_graphs (utility::vector1< bool > &context_graphs_required) 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.
core::Distance atomic_interaction_cutoff () const
 how far apart must two heavy atoms be to have a zero interaction energy?

Public Attributes

 __pad0__:ContextDependentTwoBodyEnergy parent

Constructor & Destructor Documentation

core::scoring::interface::DDPscore::DDPscore ( )

Referenced by clone().


Member Function Documentation

core::Distance core::scoring::interface::DDPscore::atomic_interaction_cutoff ( ) const [virtual]

how far apart must two heavy atoms be to have a zero interaction energy?

If hydrogen atoms interact at the same range as heavy atoms, then this distance should build-in a 2 * max-bound-h-distance-cutoff buffer. There is an improper mixing here between run-time aquired chemical knowledge (max-bound-h-distance-cutoff) and compile time aquired scoring knowledge (max atom cutoff); this could be resolved by adding a boolean uses_hydrogen_interaction_distance() to the SRTBEnergy class along with a method of the ChemicalManager max_bound_h_distance_cutoff().

Implements core::scoring::methods::ShortRangeTwoBodyEnergy.

methods::EnergyMethodOP core::scoring::interface::DDPscore::clone ( ) const [virtual]
bool core::scoring::interface::DDPscore::defines_intrares_energy ( core::scoring::EnergyMap const &  weights) const [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.

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

Evaluate the intra-residue energy for a given residue.

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

void core::scoring::interface::DDPscore::indicate_required_context_graphs ( utility::vector1< bool > &  context_graphs_required) const [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::interface::DDPscore::residue_pair_energy ( conformation::Residue const &  rsd1,
conformation::Residue const &  rsd2,
const pose::Pose pose,
const ScoreFunction sfxn,
EnergyMap emap 
) const [virtual]
void core::scoring::interface::DDPscore::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.

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

default implementation noop

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

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

Member Data Documentation


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