nmr¶

Bindings for protocols::nmr namespace

class pyrosetta.rosetta.protocols.nmr.ParaNMRScoreMover¶

Bases: Mover

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

Score pose with para NMR data and print scores and Q-factors to scorefile.

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

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

Assignment operator

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

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.ParaNMRScoreMover) → pyrosetta.rosetta.protocols.moves.Mover¶

Return a clone of the Mover object.

C++: protocols::nmr::ParaNMRScoreMover::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.ParaNMRScoreMover) → pyrosetta.rosetta.protocols.moves.Mover¶

Generates a new Mover object freshly created with the default ctor.

C++: protocols::nmr::ParaNMRScoreMover::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.ParaNMRScoreMover) → str¶

Get the name of this mover

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

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

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

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

Parse tags of XML script

C++: protocols::nmr::ParaNMRScoreMover::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 ParaNMRScoreMover

C++: protocols::nmr::ParaNMRScoreMover::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_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_scorefunction(self: pyrosetta.rosetta.protocols.nmr.ParaNMRScoreMover, sfxn: pyrosetta.rosetta.core.scoring.ScoreFunction) → None¶: C++: protocols::nmr::ParaNMRScoreMover::set_scorefunction(class std::shared_ptr<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_verbose_scorefile(self: pyrosetta.rosetta.protocols.nmr.ParaNMRScoreMover, setting: bool) → None¶: C++: protocols::nmr::ParaNMRScoreMover::set_verbose_scorefile(bool) –> void

show(*args, **kwargs)¶

Overloaded function.

show(self: pyrosetta.rosetta.protocols.moves.Mover) -> None
show(self: pyrosetta.rosetta.protocols.moves.Mover, output: pyrosetta.rosetta.std.ostream) -> None

Outputs details about the Mover, including current settings.

C++: protocols::moves::Mover::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 &

write_calc_values(self: pyrosetta.rosetta.protocols.nmr.ParaNMRScoreMover, setting: bool) → None¶: C++: protocols::nmr::ParaNMRScoreMover::write_calc_values(bool) –> void

write_tensor_info(self: pyrosetta.rosetta.protocols.nmr.ParaNMRScoreMover, setting: bool) → None¶: C++: protocols::nmr::ParaNMRScoreMover::write_tensor_info(bool) –> void

class pyrosetta.rosetta.protocols.nmr.ParaNMRScoreMoverCreator¶

Bases: MoverCreator

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

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

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

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

pyrosetta.rosetta.protocols.nmr.bump_check(rotamer: pyrosetta.rosetta.core.conformation.Residue, resid: int, sf: pyrosetta.rosetta.core.scoring.ScoreFunction, pose: pyrosetta.rosetta.core.pose.Pose, task: pyrosetta.rosetta.core.pack.task.PackerTask, packer_neighbor_graph: pyrosetta.rosetta.utility.graph.Graph) → float¶

computes the bump energy of a spinlabel conformer

C++: protocols::nmr::bump_check(class std::shared_ptr<const class core::conformation::Residue>, unsigned long, const class core::scoring::ScoreFunction &, const class core::pose::Pose &, const class core::pack::task::PackerTask &, class std::shared_ptr<const class utility::graph::Graph>) –> float

pyrosetta.rosetta.protocols.nmr.filter_spinlabel_ensemble_by_packerenergy(pose: pyrosetta.rosetta.core.pose.Pose, spinlabel: pyrosetta.rosetta.core.scoring.nmr.NMRSpinlabel, spinlabel_position: int) → pyrosetta.rosetta.utility.vector1_std_pair_double_numeric_xyzVector_double_t¶

energetic filter for spinlabel ensemble

C++: protocols::nmr::filter_spinlabel_ensemble_by_packerenergy(const class core::pose::Pose &, class core::scoring::nmr::NMRSpinlabel &, const unsigned long) –> class utility::vector1<struct std::pair<double, class numeric::xyzVector<double> >, class std::allocator<struct std::pair<double, class numeric::xyzVector<double> > > >