pre¶

Bindings for protocols::nmr::pre namespace

class pyrosetta.rosetta.protocols.nmr.pre.PREDistanceRecord¶

Bases: pybind11_object

add_and_average(self: pyrosetta.rosetta.protocols.nmr.pre.PREDistanceRecord, d: float, t: float) → None¶

Add a new distance and tolerance/weight and update: the class data to hold the current mean values

C++: protocols::nmr::pre::PREDistanceRecord::add_and_average(double, double) –> void

assign(self: pyrosetta.rosetta.protocols.nmr.pre.PREDistanceRecord, : pyrosetta.rosetta.protocols.nmr.pre.PREDistanceRecord) → pyrosetta.rosetta.protocols.nmr.pre.PREDistanceRecord¶: C++: protocols::nmr::pre::PREDistanceRecord::operator=(const class protocols::nmr::pre::PREDistanceRecord &) –> class protocols::nmr::pre::PREDistanceRecord &

count(self: pyrosetta.rosetta.protocols.nmr.pre.PREDistanceRecord) → int¶: C++: protocols::nmr::pre::PREDistanceRecord::count() const –> unsigned long

get_dist(self: pyrosetta.rosetta.protocols.nmr.pre.PREDistanceRecord) → float¶: C++: protocols::nmr::pre::PREDistanceRecord::get_dist() const –> double

get_tol(self: pyrosetta.rosetta.protocols.nmr.pre.PREDistanceRecord) → float¶: C++: protocols::nmr::pre::PREDistanceRecord::get_tol() const –> double

rsds(self: pyrosetta.rosetta.protocols.nmr.pre.PREDistanceRecord) → pyrosetta.rosetta.std.set_unsigned_long_t¶: C++: protocols::nmr::pre::PREDistanceRecord::rsds() –> class std::set<unsigned long, struct std::less<unsigned long>, class std::allocator<unsigned long> > &

set_dist(self: pyrosetta.rosetta.protocols.nmr.pre.PREDistanceRecord, d: float) → None¶: C++: protocols::nmr::pre::PREDistanceRecord::set_dist(double) –> void

set_tol(self: pyrosetta.rosetta.protocols.nmr.pre.PREDistanceRecord, t: float) → None¶: C++: protocols::nmr::pre::PREDistanceRecord::set_tol(double) –> void

class pyrosetta.rosetta.protocols.nmr.pre.PREEnergy¶

Bases: WholeStructureEnergy

assign(self: pyrosetta.rosetta.protocols.nmr.pre.PREEnergy, : pyrosetta.rosetta.protocols.nmr.pre.PREEnergy) → pyrosetta.rosetta.protocols.nmr.pre.PREEnergy¶: C++: protocols::nmr::pre::PREEnergy::operator=(const class protocols::nmr::pre::PREEnergy &) –> class protocols::nmr::pre::PREEnergy &

atomic_interaction_cutoff(self: pyrosetta.rosetta.core.scoring.methods.WholeStructureEnergy) → float¶

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().

This method allows the WholeStructureEnergy class to define which edges should be included in the EnergyGraph so that during the finalize() method the Energy class can iterate across the EnergyGraph. This iteration occurrs in the SecondaryStructureEnergy class, where the edges must span 12 angstroms between the centroids. Arguably, the SecondaryStructureEnergy class could use the TwelveANeighborGraph (a context graph) and not require that the EnergyGraph span such long distances.

C++: core::scoring::methods::WholeStructureEnergy::atomic_interaction_cutoff() const –> double

atomistic_energy(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, atmno: int, rsd: pyrosetta.rosetta.core.conformation.Residue, pose: core::pose::Pose, scorefxn: core::scoring::ScoreFunction, emap: core::scoring::EMapVector) → None¶

Evaluate the (one body) energy associated with a particular atom

This may be a “self” energy, or it may be the single atom contribution from a whole structure term. NOTE: all the cautions of EnergyMethod::has_atomistic_energies() apply here. For most terms this is likely a no-op. Terms which implement this non-trivially should return true from has_atomistic_energies()

This is return-by-reference in the EnergyMap - Implementations should accumulate, not replace.

C++: core::scoring::methods::EnergyMethod::atomistic_energy(unsigned long, const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::EMapVector &) const –> void

atomistic_pair_energy(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, atmno1: int, rsd1: pyrosetta.rosetta.core.conformation.Residue, atomno2: int, rsd2: pyrosetta.rosetta.core.conformation.Residue, pose: core::pose::Pose, scorefxn: core::scoring::ScoreFunction, emap: core::scoring::EMapVector) → None¶

Evaluate the energy for a particular pair of atoms

This function may be fed the same residue with different atom numbers NOTE: all the cautions of EnergyMethod::has_atomistic_energies() apply here. For most terms this is likely a no-op. Terms which implement this non-trivially should return true from has_atomistic_pairwise_energies()

This is return-by-reference in the EnergyMap - Implementations should accumulate, not replace.

C++: core::scoring::methods::EnergyMethod::atomistic_pair_energy(unsigned long, const class core::conformation::Residue &, unsigned long, const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::EMapVector &) const –> void

calculate_total_score(self: pyrosetta.rosetta.protocols.nmr.pre.PREEnergy, pose: pyrosetta.rosetta.core.pose.Pose) → float¶

Calculate the total PRE score from PREData retrieved from the pose

C++: protocols::nmr::pre::PREEnergy::calculate_total_score(class core::pose::Pose &) const –> double

clone(self: pyrosetta.rosetta.protocols.nmr.pre.PREEnergy) → pyrosetta.rosetta.core.scoring.methods.EnergyMethod¶: C++: protocols::nmr::pre::PREEnergy::clone() const –> class std::shared_ptr<class core::scoring::methods::EnergyMethod>

defines_high_order_terms(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, : core::pose::Pose) → bool¶

Should this EnergyMethod have score and derivative evaluation: evaluated both in the context of the whole Pose and in the context of residue or residue-pairs? This covers scoring terms like env-smooth wherein the CBeta’s get derivatives for increasing the neighbor counts for surrounding residues, and terms like constraints, which are definable on arbitrary number of residues (e.g. more than 2); both of these terms could be used in RTMin, and both should use the residue and residue-pair evaluation scheme with the MinimizationGraph for the majority of the work they do. (Now, high-order constraints (3-body or above) will not be properly evaluated within RTMin.). The default implementation returns “false”.

C++: core::scoring::methods::EnergyMethod::defines_high_order_terms(const class core::pose::Pose &) const –> bool

eval_atom_derivative(self: pyrosetta.rosetta.protocols.nmr.pre.PREEnergy, id: pyrosetta.rosetta.core.id.AtomID, pose: pyrosetta.rosetta.core.pose.Pose, : pyrosetta.rosetta.ObjexxFCL.FArray1D_int_t, : pyrosetta.rosetta.core.scoring.ScoreFunction, weights: pyrosetta.rosetta.core.scoring.EMapVector, F1: pyrosetta.rosetta.numeric.xyzVector_double_t, F2: pyrosetta.rosetta.numeric.xyzVector_double_t) → None¶

Evaluate the xyz derivative of the PRE for an atom in the pose.: Called during the atomtree derivative calculation, atom_tree_minimize.cc, through the ScoreFunction::eval_atom_derivative intermediary. F1 and F2 should not zeroed, rather, setup_for_minimizing() accumulates its contribution from the xyz derivatives of atom id

C++: protocols::nmr::pre::PREEnergy::eval_atom_derivative(const class core::id::AtomID &, const class core::pose::Pose &, const class ObjexxFCL::FArray1D<int> &, const class core::scoring::ScoreFunction &, const class core::scoring::EMapVector &, class numeric::xyzVector<double> &, class numeric::xyzVector<double> &) const –> void

finalize_after_derivatives(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, : core::pose::Pose, : core::scoring::ScoreFunction) → None¶

called at the end of derivatives evaluation

C++: core::scoring::methods::EnergyMethod::finalize_after_derivatives(class core::pose::Pose &, const class core::scoring::ScoreFunction &) const –> void

finalize_after_minimizing(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, pose: core::pose::Pose) → None¶

Called after minimization, allowing a derived class to do some

teardown steps.

Base class function does nothing. Derived classes may override.

Vikram K. Mulligan (vmullig.edu).

C++: core::scoring::methods::EnergyMethod::finalize_after_minimizing(class core::pose::Pose &) const –> void

finalize_total_energy(self: pyrosetta.rosetta.protocols.nmr.pre.PREEnergy, pose: pyrosetta.rosetta.core.pose.Pose, : pyrosetta.rosetta.core.scoring.ScoreFunction, totals: pyrosetta.rosetta.core.scoring.EMapVector) → None¶

Calculate the PRE score and write it into the pose’s total energy EnergyMap

C++: protocols::nmr::pre::PREEnergy::finalize_total_energy(class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::EMapVector &) const –> void

get_pre_data_from_pose(self: pyrosetta.rosetta.protocols.nmr.pre.PREEnergy, pose: pyrosetta.rosetta.core.pose.Pose) → pyrosetta.rosetta.core.scoring.nmr.pre.PREData¶

Return PREData from pose. Create PREData if not present and attach them to the pose.

C++: protocols::nmr::pre::PREEnergy::get_pre_data_from_pose(class core::pose::Pose &) const –> class core::scoring::nmr::pre::PREData &

has_atomistic_energies(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod) → bool¶

Does this EnergyMethod have a non-trivial implementation of the (one body) atomistic energy method?: Note that this may return false even if the score term theoretically could support atomistic energies. And even if this function returns true, it’s not necessarily the case that all atoms will get assigned an energy, or that the sum over all atoms (or atom pairs) will result in the same energy as the residue-level approach. The atomistic functions are intended for supplemental informational purposes only. The residue-level energies are the main interface for EnergyMethods.

C++: core::scoring::methods::EnergyMethod::has_atomistic_energies() const –> bool

has_atomistic_pairwise_energies(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod) → bool¶

Does this EnergyMethod have a non-trivial implementation of the pairwise atomistic energy method?: NOTE: all the cautions of EnergyMethod::has_atomistic_energies() apply here.

C++: core::scoring::methods::EnergyMethod::has_atomistic_pairwise_energies() const –> bool

indicate_required_context_graphs(self: pyrosetta.rosetta.protocols.nmr.pre.PREEnergy, : pyrosetta.rosetta.utility.vector1_bool) → None¶

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.

C++: protocols::nmr::pre::PREEnergy::indicate_required_context_graphs(class utility::vector1<bool, class std::allocator<bool> > &) const –> void

method_type(self: pyrosetta.rosetta.core.scoring.methods.WholeStructureEnergy) → pyrosetta.rosetta.core.scoring.methods.EnergyMethodType¶: C++: core::scoring::methods::WholeStructureEnergy::method_type() const –> enum core::scoring::methods::EnergyMethodType

minimize_in_whole_structure_context(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, : core::pose::Pose) → bool¶

Should this EnergyMethod have score and derivative evaluation: evaluated only in the context of the whole Pose, or can it be included in a decomposed manner for a residue or a set of residue-pairs that are not part of the Pose that’s serving as their context? The default method implemented in the base class returns true in order to grandfather in EnergyMethods that have not had their derivatives changed to take advantage of the new derivative-evaluation machinery. Methods that return “true” will not have their residue-energy(-ext) / residue-pair-energy(-ext) methods invoked by the ScoreFunction during its traversal of the MinimizationGraph, and instead will be asked to perform all their work during finalize_total_energies(). Similarly, they will be expected to perform all their work during eval_atom_deriv() instead of during the ScoreFunction’s traversal of the MinimizationGraph for derivative evaluation. IMPORTANT: Methods that return “true” cannot be included in RTMin.

C++: core::scoring::methods::EnergyMethod::minimize_in_whole_structure_context(const class core::pose::Pose &) const –> bool

prepare_rotamers_for_packing(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, : core::pose::Pose, : pyrosetta.rosetta.core.conformation.RotamerSetBase) → None¶

If an energy method needs to cache data in a packing::RotamerSet object before: rotamer energies are calculated, it does so during this function. The packer must ensure this function is called. The default behavior is to do nothing.

C++: core::scoring::methods::EnergyMethod::prepare_rotamers_for_packing(const class core::pose::Pose &, class core::conformation::RotamerSetBase &) const –> void

provide_citation_info(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, : pyrosetta.rosetta.basic.citation_manager.CitationCollectionList) → None¶

Provide citations to the passed CitationCollectionList

Subclasses should add the info for themselves and any other classes they use.

The default implementation of this function does nothing. It may be overriden by energy methods wishing to provide citation information.

C++: core::scoring::methods::EnergyMethod::provide_citation_info(class basic::citation_manager::CitationCollectionList &) const –> void

requires_a_setup_for_scoring_for_residue_opportunity_during_regular_scoring(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, pose: core::pose::Pose) → bool¶

Does this EnergyMethod require the opportunity to examine the residue before (regular) scoring begins? Not: all energy methods would. The ScoreFunction will not ask energy methods to examine residues that are uninterested in doing so. The default implmentation of this function returns false

C++: core::scoring::methods::EnergyMethod::requires_a_setup_for_scoring_for_residue_opportunity_during_regular_scoring(const class core::pose::Pose &) const –> bool

score_types(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod) → pyrosetta.rosetta.utility.vector1_core_scoring_ScoreType¶

Returns the score types that this energy method computes.

C++: core::scoring::methods::EnergyMethod::score_types() const –> const class utility::vector1<enum core::scoring::ScoreType, class std::allocator<enum core::scoring::ScoreType> > &

setup_for_derivatives(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, pose: core::pose::Pose, sfxn: core::scoring::ScoreFunction) → None¶

Called immediately before atom- and DOF-derivatives are calculated: allowing the derived class a chance to prepare for future calls.

C++: core::scoring::methods::EnergyMethod::setup_for_derivatives(class core::pose::Pose &, const class core::scoring::ScoreFunction &) const –> void

setup_for_minimizing(self: pyrosetta.rosetta.protocols.nmr.pre.PREEnergy, pose: pyrosetta.rosetta.core.pose.Pose, : pyrosetta.rosetta.core.scoring.ScoreFunction, : pyrosetta.rosetta.core.kinematics.MinimizerMapBase) → None¶

Called at the beginning of atom tree minimization, this method: allows the derived class the opportunity to initialize pertinent data that will be used during minimization. Here, the function creates and updates the atom_id_to_pre_xyz_deriv_map_ which is needed by the eval_atom_derivative() function.

C++: protocols::nmr::pre::PREEnergy::setup_for_minimizing(class core::pose::Pose &, const class core::scoring::ScoreFunction &, const class core::kinematics::MinimizerMapBase &) const –> void

setup_for_packing(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, : core::pose::Pose, : pyrosetta.rosetta.utility.vector1_bool, : pyrosetta.rosetta.utility.vector1_bool) → None¶

if an energy method needs to cache data in the Energies object,: before packing begins, then it does so during this function. The packer must ensure this function is called. The default behavior is to do nothing.

C++: core::scoring::methods::EnergyMethod::setup_for_packing(class core::pose::Pose &, const class utility::vector1<bool, class std::allocator<bool> > &, const class utility::vector1<bool, class std::allocator<bool> > &) const –> void

setup_for_packing_with_rotsets(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, pose: core::pose::Pose, rotsets: core::pack_basic::RotamerSetsBase, sfxn: core::scoring::ScoreFunction) → None¶

if an energy method needs to cache data in the Energies object,

before packing begins and requires access to the RotamerSets object, then it does so during this function. The default behavior is to do nothing.

The exact order of events when setting up for packing are as follows:

setup_for_packing() is called for all energy methods
rotamers are built
setup_for_packing_with_rotsets() is called for all energy methods
prepare_rotamers_for_packing() is called for all energy methods
The energy methods are asked to score all rotamers and rotamer pairs
Annealing

The pose is specifically non-const here so that energy methods can store data in it

: Used in ApproximateBuriedUnsatPenalty to pre-compute compatible rotamers

C++: core::scoring::methods::EnergyMethod::setup_for_packing_with_rotsets(class core::pose::Pose &, const class std::shared_ptr<class core::pack_basic::RotamerSetsBase> &, const class core::scoring::ScoreFunction &) const –> void

setup_for_scoring(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, : core::pose::Pose, : core::scoring::ScoreFunction) → None¶

if an energy method needs to cache something in the pose (e.g. in pose.energies()),: before scoring begins, it must do so in this method. All long range energy functions must initialize their LREnergyContainers before scoring begins. The default is to do nothing.

C++: core::scoring::methods::EnergyMethod::setup_for_scoring(class core::pose::Pose &, const class core::scoring::ScoreFunction &) const –> void

setup_for_scoring_for_residue(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, rsd: pyrosetta.rosetta.core.conformation.Residue, pose: core::pose::Pose, sfxn: core::scoring::ScoreFunction, residue_data_cache: pyrosetta.rosetta.basic.datacache.BasicDataCache) → None¶

Do any setup work before scoring, caching any slow-to-compute data that will be used during: energy evaluation inside of the input Residue object’s data cache. (The Residue on the whole is given as a constant reference, but non-constant access to its data cache is granted.)

C++: core::scoring::methods::EnergyMethod::setup_for_scoring_for_residue(const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class basic::datacache::BasicDataCache &) const –> void

show_additional_info(*args, **kwargs)¶

Overloaded function.

show_additional_info(self: pyrosetta.rosetta.protocols.nmr.pre.PREEnergy, TR: pyrosetta.rosetta.std.ostream, pose: pyrosetta.rosetta.core.pose.Pose) -> None
show_additional_info(self: pyrosetta.rosetta.protocols.nmr.pre.PREEnergy, TR: pyrosetta.rosetta.std.ostream, pose: pyrosetta.rosetta.core.pose.Pose, verbose: bool) -> None

show additional information of the energy method

C++: protocols::nmr::pre::PREEnergy::show_additional_info(std::ostream &, class core::pose::Pose &, bool) const –> void

update_residue_for_packing(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, : core::pose::Pose, resid: int) → None¶

If the pose changes in the middle of a packing (as happens in rotamer trials) and if: an energy method needs to cache data in the pose that corresponds to its current state, then the method must update that data when this function is called. The packer must ensure this function gets called. The default behavior is to do nothing.

C++: core::scoring::methods::EnergyMethod::update_residue_for_packing(class core::pose::Pose &, unsigned long) const –> void

version(self: pyrosetta.rosetta.protocols.nmr.pre.PREEnergy) → int¶

Return the version of the energy method

C++: protocols::nmr::pre::PREEnergy::version() const –> unsigned long

class pyrosetta.rosetta.protocols.nmr.pre.PREEnergyCreator¶

Bases: EnergyMethodCreator

assign(self: pyrosetta.rosetta.protocols.nmr.pre.PREEnergyCreator, : pyrosetta.rosetta.protocols.nmr.pre.PREEnergyCreator) → pyrosetta.rosetta.protocols.nmr.pre.PREEnergyCreator¶: C++: protocols::nmr::pre::PREEnergyCreator::operator=(const class protocols::nmr::pre::PREEnergyCreator &) –> class protocols::nmr::pre::PREEnergyCreator &

create_energy_method(self: pyrosetta.rosetta.protocols.nmr.pre.PREEnergyCreator, : pyrosetta.rosetta.core.scoring.methods.EnergyMethodOptions) → pyrosetta.rosetta.core.scoring.methods.EnergyMethod¶: C++: protocols::nmr::pre::PREEnergyCreator::create_energy_method(const class core::scoring::methods::EnergyMethodOptions &) const –> class std::shared_ptr<class core::scoring::methods::EnergyMethod>

score_types_for_method(self: pyrosetta.rosetta.protocols.nmr.pre.PREEnergyCreator) → pyrosetta.rosetta.utility.vector1_core_scoring_ScoreType¶: C++: protocols::nmr::pre::PREEnergyCreator::score_types_for_method() const –> class utility::vector1<enum core::scoring::ScoreType, class std::allocator<enum core::scoring::ScoreType> >

class pyrosetta.rosetta.protocols.nmr.pre.PREMover¶

Bases: Mover

add_histogram_file(*args, **kwargs)¶

Overloaded function.

add_histogram_file(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover, spinlabel_name: str, histogram_file: str) -> None
add_histogram_file(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover, spinlabel_name: str, histogram_file: str, bin_size: float) -> None

C++: protocols::nmr::pre::PREMover::add_histogram_file(const std::string &, const std::string &, double) –> void

apply(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover, pose: pyrosetta.rosetta.core.pose.Pose) → None¶

Calculate CB-CB distances from PRE rates and append: them as atom pair distance constraints to the pose

C++: protocols::nmr::pre::PREMover::apply(class core::pose::Pose &) –> void

assign(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover, rhs: pyrosetta.rosetta.protocols.nmr.pre.PREMover) → pyrosetta.rosetta.protocols.nmr.pre.PREMover¶

Copy assignment

C++: protocols::nmr::pre::PREMover::operator=(const class protocols::nmr::pre::PREMover &) –> class protocols::nmr::pre::PREMover &

clear_info(self: pyrosetta.rosetta.protocols.moves.Mover) → None¶

Strings container can be used to return miscellaneous info (as std::string) from a mover, such as notes about the results of apply(). The job distributor (Apr 09 vintage) will check this function to see if your protocol wants to add string info to the Job that ran this mover. One way this can be useful is that later, a JobOutputter may include/append this info to an output file.

clear_info is called by jd2 before calling apply

C++: protocols::moves::Mover::clear_info() –> void

clone(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover) → pyrosetta.rosetta.protocols.moves.Mover¶

Make a deep copy of this mover

C++: protocols::nmr::pre::PREMover::clone() const –> class std::shared_ptr<class protocols::moves::Mover>

create(self: pyrosetta.rosetta.protocols.moves.Mover) → pyrosetta.rosetta.protocols.moves.Mover¶: C++: protocols::moves::Mover::create() –> class std::shared_ptr<class protocols::moves::Mover>

fresh_instance(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover) → pyrosetta.rosetta.protocols.moves.Mover¶

Create a fresh instance of this mover

C++: protocols::nmr::pre::PREMover::fresh_instance() const –> class std::shared_ptr<class protocols::moves::Mover>

get_additional_output(self: pyrosetta.rosetta.protocols.moves.Mover) → pyrosetta.rosetta.core.pose.Pose¶

fpd

Mechanism by which a mover may return multiple output poses from a single input pose.

Supported in JD2. Will attempt to grab additional poses until a nullptr is returned.

C++: protocols::moves::Mover::get_additional_output() –> class std::shared_ptr<class core::pose::Pose>

get_current_job(self: pyrosetta.rosetta.protocols.moves.Mover) → protocols::jobdist::BasicJob¶: C++: protocols::moves::Mover::get_current_job() const –> class std::shared_ptr<const class protocols::jobdist::BasicJob>

get_current_tag(self: pyrosetta.rosetta.protocols.moves.Mover) → str¶

A tag is a unique identifier used to identify structures produced: by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag ) sets the tag. This functionality is not intended for use with the 2008 job distributor.

C++: protocols::moves::Mover::get_current_tag() const –> std::string

get_input_pose(self: pyrosetta.rosetta.protocols.moves.Mover) → pyrosetta.rosetta.core.pose.Pose¶: C++: protocols::moves::Mover::get_input_pose() const –> class std::shared_ptr<const class core::pose::Pose>

get_last_move_status(self: pyrosetta.rosetta.protocols.moves.Mover) → pyrosetta.rosetta.protocols.moves.MoverStatus¶

returns status after an apply(). The job distributor (august 08 vintage) will check this function to see if your protocol wants to filter its results - if your protocol wants to say “that run was no good, skip it” then use the protected last_move_status(MoverStatus) to change the value that this function will return.

C++: protocols::moves::Mover::get_last_move_status() const –> enum protocols::moves::MoverStatus

get_name(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover) → str¶

Get the name of this mover

C++: protocols::nmr::pre::PREMover::get_name() const –> std::string

get_native_pose(self: pyrosetta.rosetta.protocols.moves.Mover) → pyrosetta.rosetta.core.pose.Pose¶: C++: protocols::moves::Mover::get_native_pose() const –> class std::shared_ptr<const class core::pose::Pose>

get_pre_data(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover) → pyrosetta.rosetta.core.scoring.nmr.pre.PREData¶

Getter and Setters

Can be null

C++: protocols::nmr::pre::PREMover::get_pre_data() –> class std::shared_ptr<class core::scoring::nmr::pre::PREData>

get_pre_data_file(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover) → str¶: C++: protocols::nmr::pre::PREMover::get_pre_data_file() –> const std::string &

get_scorefunction(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover) → pyrosetta.rosetta.core.scoring.ScoreFunction¶: C++: protocols::nmr::pre::PREMover::get_scorefunction() const –> class std::shared_ptr<const class core::scoring::ScoreFunction>

get_self_ptr(self: pyrosetta.rosetta.protocols.moves.Mover) → pyrosetta.rosetta.protocols.moves.Mover¶: C++: protocols::moves::Mover::get_self_ptr() –> class std::shared_ptr<class protocols::moves::Mover>

get_self_weak_ptr(self: pyrosetta.rosetta.protocols.moves.Mover) → pyrosetta.rosetta.std.weak_ptr_protocols_moves_Mover_t¶: C++: protocols::moves::Mover::get_self_weak_ptr() –> class std::weak_ptr<class protocols::moves::Mover>

get_type(self: pyrosetta.rosetta.protocols.moves.Mover) → str¶: C++: protocols::moves::Mover::get_type() const –> std::string

info(self: pyrosetta.rosetta.protocols.moves.Mover) → pyrosetta.rosetta.std.list_std_string_t¶

non-const accessor

C++: protocols::moves::Mover::info() –> class std::list<std::string, class std::allocator<std::string > > &

last_proposal_density_ratio(self: pyrosetta.rosetta.protocols.moves.Mover) → float¶: C++: protocols::moves::Mover::last_proposal_density_ratio() –> double

minimize_w_pre_csts(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover) → bool¶: C++: protocols::nmr::pre::PREMover::minimize_w_pre_csts() const –> bool

static mover_name() → str¶: C++: protocols::nmr::pre::PREMover::mover_name() –> std::string

static name() → str¶: C++: protocols::moves::Mover::name() –> std::string

parse_my_tag(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover, tag: pyrosetta.rosetta.utility.tag.Tag, datamap: pyrosetta.rosetta.basic.datacache.DataMap) → None¶

Parse tags of XML script

C++: protocols::nmr::pre::PREMover::parse_my_tag(class std::shared_ptr<const class utility::tag::Tag>, class basic::datacache::DataMap &) –> void

provide_citation_info(self: pyrosetta.rosetta.protocols.moves.Mover, : pyrosetta.rosetta.basic.citation_manager.CitationCollectionList) → None¶

Provide citations to the passed CitationCollectionList

Subclasses should add the info for themselves and any other classes they use.

The default implementation of this function does nothing. It may be overriden by movers wishing to provide citation information.

C++: protocols::moves::Mover::provide_citation_info(class basic::citation_manager::CitationCollectionList &) const –> void

static provide_xml_schema(xsd: utility::tag::XMLSchemaDefinition) → None¶

Create XML schema definition for PREMover

C++: protocols::nmr::pre::PREMover::provide_xml_schema(class utility::tag::XMLSchemaDefinition &) –> void

static register_options() → None¶

Overload this static method if you access options within the mover.

These options will end up in -help of your application if users of this mover call register_options. Do this recursively! If you use movers within your mover, call their register_options in your register_options() method.

C++: protocols::moves::Mover::register_options() –> void

reinitialize_for_each_job(self: pyrosetta.rosetta.protocols.moves.Mover) → bool¶

Inform the Job Distributor (August ‘08 vintage) whether this object needs to be freshly regenerated on: each use.

C++: protocols::moves::Mover::reinitialize_for_each_job() const –> bool

reinitialize_for_new_input(self: pyrosetta.rosetta.protocols.moves.Mover) → bool¶

Inform the Job Distributor (August ‘08 vintage) whether this object needs to be regenerated when the input: pose is about to change, (for example, if the Mover has special code on the first apply() that is only valid for that one input pose).

C++: protocols::moves::Mover::reinitialize_for_new_input() const –> bool

reset_status(self: pyrosetta.rosetta.protocols.moves.Mover) → None¶

resets status to SUCCESS, meant to be used before an apply(). The job distributor (august 08 vintage) uses this to ensure non-accumulation of status across apply()s.

C++: protocols::moves::Mover::reset_status() –> void

set_current_job(self: pyrosetta.rosetta.protocols.moves.Mover, job: protocols::jobdist::BasicJob) → None¶: C++: protocols::moves::Mover::set_current_job(class std::shared_ptr<const class protocols::jobdist::BasicJob>) –> void

set_current_tag(self: pyrosetta.rosetta.protocols.moves.Mover, new_tag: str) → None¶: C++: protocols::moves::Mover::set_current_tag(const std::string &) –> void

set_input_pose(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) → None¶

setter for poses contained for rms

C++: protocols::moves::Mover::set_input_pose(class std::shared_ptr<const class core::pose::Pose>) –> void

set_minimize_w_pre_csts(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover, min: bool) → None¶: C++: protocols::nmr::pre::PREMover::set_minimize_w_pre_csts(bool) –> void

set_native_pose(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) → None¶

setter for native poses contained for rms —- we should get rid of this method? it is widely used, but a bit unsafe

C++: protocols::moves::Mover::set_native_pose(class std::shared_ptr<const class core::pose::Pose>) –> void

set_pre_data(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover, pre_data: pyrosetta.rosetta.core.scoring.nmr.pre.PREData) → None¶: C++: protocols::nmr::pre::PREMover::set_pre_data(class std::shared_ptr<class core::scoring::nmr::pre::PREData>) –> void

set_scorefunction(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover, sfxn: pyrosetta.rosetta.core.scoring.ScoreFunction) → None¶: C++: protocols::nmr::pre::PREMover::set_scorefunction(class std::shared_ptr<const class core::scoring::ScoreFunction>) –> void

set_type(self: pyrosetta.rosetta.protocols.moves.Mover, setting: str) → None¶

Set the ‘type’ string

C++: protocols::moves::Mover::set_type(const std::string &) –> void

set_weighted_average(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover, av: bool) → None¶: C++: protocols::nmr::pre::PREMover::set_weighted_average(bool) –> void

show(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover, TR: pyrosetta.rosetta.std.ostream) → None¶: C++: protocols::nmr::pre::PREMover::show(std::ostream &) const –> void

test_move(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) → None¶

: Unit test support function. Apply one move to a given pose.: Allows extra test specific functions to be called before applying

C++: protocols::moves::Mover::test_move(class core::pose::Pose &) –> void

type(*args, **kwargs)¶

Overloaded function.

type(self: pyrosetta.rosetta.protocols.moves.Mover, type_in: str) -> None

Set the ‘type’ string

C++: protocols::moves::Mover::type(const std::string &) –> void

type(self: pyrosetta.rosetta.protocols.moves.Mover) -> str

Get the set ‘type’ string

C++: protocols::moves::Mover::type() const –> const std::string &

weighted_average(self: pyrosetta.rosetta.protocols.nmr.pre.PREMover) → bool¶: C++: protocols::nmr::pre::PREMover::weighted_average() const –> bool

class pyrosetta.rosetta.protocols.nmr.pre.PREMoverCreator¶

Bases: MoverCreator

assign(self: pyrosetta.rosetta.protocols.nmr.pre.PREMoverCreator, : pyrosetta.rosetta.protocols.nmr.pre.PREMoverCreator) → pyrosetta.rosetta.protocols.nmr.pre.PREMoverCreator¶: C++: protocols::nmr::pre::PREMoverCreator::operator=(const class protocols::nmr::pre::PREMoverCreator &) –> class protocols::nmr::pre::PREMoverCreator &

create_mover(self: pyrosetta.rosetta.protocols.nmr.pre.PREMoverCreator) → pyrosetta.rosetta.protocols.moves.Mover¶: C++: protocols::nmr::pre::PREMoverCreator::create_mover() const –> class std::shared_ptr<class protocols::moves::Mover>

keyname(self: pyrosetta.rosetta.protocols.nmr.pre.PREMoverCreator) → str¶: C++: protocols::nmr::pre::PREMoverCreator::keyname() const –> std::string

provide_xml_schema(self: pyrosetta.rosetta.protocols.nmr.pre.PREMoverCreator, xsd: utility::tag::XMLSchemaDefinition) → None¶: C++: protocols::nmr::pre::PREMoverCreator::provide_xml_schema(class utility::tag::XMLSchemaDefinition &) const –> void