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Rosetta 3.4
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Rosetta 3.4
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#include <EnvEnergy.hh>
Public Types | |
| typedef ContextDependentOneBodyEnergy | parent |
Public Member Functions | |
| EnvEnergy () | |
| c-tor | |
| virtual EnergyMethodOP | clone () const |
| clone | |
| virtual void | setup_for_scoring (pose::Pose &pose, ScoreFunction const &) const |
| virtual void | residue_energy (conformation::Residue const &rsd, pose::Pose const &pose, EnergyMap &emap) const |
| Evaluate the one-body energies for a particular residue, in the context of a given Pose, and increment those energies in the input Emap (do not overwrite them). | |
| virtual void | finalize_total_energy (pose::Pose &pose, ScoreFunction const &, EnergyMap &) const |
| called by the ScoreFunction at the end of energy evaluation. The derived class has the opportunity to accumulate a score into the pose's total_energy EnergyMap. WholeStructure energies operate within this method; any method using a NeighborList during minimization would also operate within this function call. | |
| 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. | |
Reimplemented from core::scoring::methods::ContextDependentOneBodyEnergy.
| core::scoring::methods::EnvEnergy::EnvEnergy | ( | ) |
c-tor
Referenced by clone().
| EnergyMethodOP core::scoring::methods::EnvEnergy::clone | ( | ) | const [virtual] |
| void core::scoring::methods::EnvEnergy::finalize_total_energy | ( | pose::Pose & | pose, |
| ScoreFunction const & | sfxn, | ||
| EnergyMap & | total_energy | ||
| ) | const [virtual] |
called by the ScoreFunction at the end of energy evaluation. The derived class has the opportunity to accumulate a score into the pose's total_energy EnergyMap. WholeStructure energies operate within this method; any method using a NeighborList during minimization would also operate within this function call.
called at the end of energy evaluation
Reimplemented from core::scoring::methods::EnergyMethod.
References core::scoring::EnvPairPotential::finalize().
| virtual void core::scoring::methods::EnvEnergy::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.
| void core::scoring::methods::EnvEnergy::residue_energy | ( | conformation::Residue const & | rsd, |
| pose::Pose const & | pose, | ||
| EnergyMap & | emap | ||
| ) | const [virtual] |
Evaluate the one-body energies for a particular residue, in the context of a given Pose, and increment those energies in the input Emap (do not overwrite them).
Implements core::scoring::methods::ContextDependentOneBodyEnergy.
References core::conformation::Residue::aa(), core::chemical::aa_unk, core::scoring::cbeta, core::pose::Pose::conformation(), core::scoring::env, core::scoring::EnvPairPotential::evaluate_env_and_cbeta_scores(), core::scoring::methods::get_residue_weight_by_ss(), core::conformation::Residue::has_variant_type(), core::conformation::Conformation::secstruct(), and core::conformation::Residue::seqpos().
| void core::scoring::methods::EnvEnergy::setup_for_scoring | ( | pose::Pose & | pose, |
| ScoreFunction const & | |||
| ) | const [virtual] |
Reimplemented from core::scoring::methods::EnergyMethod.
References core::scoring::EnvPairPotential::compute_centroid_environment(), and core::pose::Pose::update_residue_neighbors().
1.7.4
