annealing

Bindings for core::scoring::annealing namespace

class pyrosetta.rosetta.core.scoring.annealing.ResidueArrayAnnealableEnergy

Bases: pybind11_object

assign(self: pyrosetta.rosetta.core.scoring.annealing.ResidueArrayAnnealableEnergy, : pyrosetta.rosetta.core.scoring.annealing.ResidueArrayAnnealableEnergy) → pyrosetta.rosetta.core.scoring.annealing.ResidueArrayAnnealableEnergy

C++: core::scoring::annealing::ResidueArrayAnnealableEnergy::operator=(const class core::scoring::annealing::ResidueArrayAnnealableEnergy &) –> class core::scoring::annealing::ResidueArrayAnnealableEnergy &

calculate_energy(*args, **kwargs)

Overloaded function.

1. calculate_energy(self: pyrosetta.rosetta.core.scoring.annealing.ResidueArrayAnnealableEnergy, resvect: pyrosetta.rosetta.utility.vector1_std_shared_ptr_const_core_conformation_Residue_t, current_rotamer_ids: pyrosetta.rosetta.utility.vector1_unsigned_long) -> float

2. calculate_energy(self: pyrosetta.rosetta.core.scoring.annealing.ResidueArrayAnnealableEnergy, resvect: pyrosetta.rosetta.utility.vector1_std_shared_ptr_const_core_conformation_Residue_t, current_rotamer_ids: pyrosetta.rosetta.utility.vector1_unsigned_long, substitution_position: int) -> float

Calculate the energy given a vector of const-owning pointers to Residue objects.

Must be implemented by derived classes.

C++: core::scoring::annealing::ResidueArrayAnnealableEnergy::calculate_energy(const class utility::vector1<class std::shared_ptr<const class core::conformation::Residue>, class std::allocator<class std::shared_ptr<const class core::conformation::Residue> > > &, const class utility::vector1<unsigned long, class std::allocator<unsigned long> > &, const unsigned long) const –> double

clean_up_residuearrayannealableenergy_after_packing(self: pyrosetta.rosetta.core.scoring.annealing.ResidueArrayAnnealableEnergy, pose: core::pose::Pose) → None

Allows the ResidueArrayAnnealableEnergy to clean up cached data, either within the EnergyMethod or in the pose, after

a packer run.

Base class version does nothing; may be overridden by derived classes.

C++: core::scoring::annealing::ResidueArrayAnnealableEnergy::clean_up_residuearrayannealableenergy_after_packing(class core::pose::Pose &) –> void

commit_considered_substitution(self: pyrosetta.rosetta.core.scoring.annealing.ResidueArrayAnnealableEnergy) → None

What to do when a substitution that was considered is accepted.

Vikram K. Mulligan (vmullig.edu).

C++: core::scoring::annealing::ResidueArrayAnnealableEnergy::commit_considered_substitution() –> void

set_up_residuearrayannealableenergy_for_packing(self: pyrosetta.rosetta.core.scoring.annealing.ResidueArrayAnnealableEnergy, pose: core::pose::Pose, rotamersets: core::pack::rotamer_set::RotamerSets, sfxn: core::scoring::ScoreFunction) → None

ResidueArrayAnnealableEnergy objects may optionally cache data within the EnergyMethod prior to a packer run.

This function is defined as doing nothing by default, but can be redefined on a per-EnergyMethod basis to cache whatever data are necessary.

Note that this is generally intended so that data can be cached FROM the Pose or ScoreFunction, not TO the Pose or ScoreFunction. There are exceptions, though: sometimes it is necessary to cache a large, reusable object within the Pose itself (e.g. in the datacache of the Energies object in the Pose), and for that reason the pose is nonconst, here.

The method is nonconst to permit caching within the ResidueArrayAnnealableEnergy-derived EnergyMethod.

C++: core::scoring::annealing::ResidueArrayAnnealableEnergy::set_up_residuearrayannealableenergy_for_packing(class core::pose::Pose &, const class core::pack::rotamer_set::RotamerSets &, const class core::scoring::ScoreFunction &) –> void