jd2¶

Bindings for protocols::jd2 namespace

class pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobInputter¶

Bases: JobInputter

This is the simplest implementation of JobInputter, which reads from -s/-l and AtomTree files.

all_ref_poses(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobInputter) → pyrosetta.rosetta.utility.vector1_std_shared_ptr_core_pose_Pose_t¶

Utility function to allow mutatable (!) access to the reference

poses of the undelying AtomTreeDiff object. Use with caution.

This exists to allow setup on stored reference poses for properties that don’t get saved/restored in PDB format, like covalent constraints for enzyme design.

C++: protocols::jd2::AtomTreeDiffJobInputter::all_ref_poses() const –> const class utility::vector1<class std::shared_ptr<class core::pose::Pose>, class std::allocator<class std::shared_ptr<class core::pose::Pose> > > &

assign(self: pyrosetta.rosetta.protocols.jd2.JobInputter, : pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputter¶: C++: protocols::jd2::JobInputter::operator=(const class protocols::jd2::JobInputter &) –> class protocols::jd2::JobInputter &

fill_jobs(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobInputter, jobs: protocols::jd2::JobsContainer) → None¶

this function determines what jobs exist from -in::file::silent and: -in::file::tags.

C++: protocols::jd2::AtomTreeDiffJobInputter::fill_jobs(class protocols::jd2::JobsContainer &) –> void

get_self_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

Get self owning pointers.

C++: protocols::jd2::JobInputter::get_self_ptr() –> class std::shared_ptr<class protocols::jd2::JobInputter>

get_self_weak_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.std.weak_ptr_protocols_jd2_JobInputter_t¶

Get self weak pointers.

C++: protocols::jd2::JobInputter::get_self_weak_ptr() –> class std::weak_ptr<class protocols::jd2::JobInputter>

input_source(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

Return the type of input source that the AtomTreeDiffJobInputter is currently: using.

Always ATOM_TREE_FILE.

C++: protocols::jd2::AtomTreeDiffJobInputter::input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

static job_inputter_input_source_to_string(source: pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum) → str¶

call this with input_source() to get the input source of a: particular job inputter

C++: protocols::jd2::JobInputter::job_inputter_input_source_to_string(enum protocols::jd2::JobInputterInputSource::Enum) –> std::string

pose_from_job(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobInputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

this function is responsible for filling the pose reference with: the pose indicated by the job. The Job object (within its InnerJob) contains a PoseCOP. This function needs to either fill the pose reference from the InnerJob or, on first demand of a pose from that InnerJob, instantiate the pose, hand off a COP to the InnerJob, and fill the reference. This implementation uses pose_from_pdb

C++: protocols::jd2::AtomTreeDiffJobInputter::pose_from_job(class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) –> void

update_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter, jobs: protocols::jd2::JobsContainer) → None¶

This function is only called by certain JobInputters to update the jobs list after it has already been created.

An example case would be the LargeNstructJobInputter, which uses this function to load additional jobs after the first N have started to come back.

C++: protocols::jd2::JobInputter::update_jobs_list(class std::shared_ptr<class protocols::jd2::JobsContainer>) –> void

updates_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → bool¶

Does this type of JobInputter update the jobs list?

False by default. Override this function in derived classes to make it true.

C++: protocols::jd2::JobInputter::updates_jobs_list() const –> bool

class pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobInputterCreator¶

Bases: JobInputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobInputterCreator, : pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobInputterCreator¶: C++: protocols::jd2::AtomTreeDiffJobInputterCreator::operator=(const class protocols::jd2::AtomTreeDiffJobInputterCreator &) –> class protocols::jd2::AtomTreeDiffJobInputterCreator &

create_JobInputter(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.JobInputter¶: C++: protocols::jd2::AtomTreeDiffJobInputterCreator::create_JobInputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobInputterCreator) → str¶: C++: protocols::jd2::AtomTreeDiffJobInputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobOutputter¶

Bases: FileJobOutputter

this is a middle-layer implementation of JobOutputter for file-based output. It handles scorefile output, as scorefiles are common to file-outputting methods.

add_evaluation(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.PoseEvaluator) → None¶

////////////////////////////// evaluator interface ////////////////////////////////////////////

C++: protocols::jd2::JobOutputter::add_evaluation(class std::shared_ptr<class protocols::evaluation::PoseEvaluator>) –> void

call_output_observers(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

call all output_observers

C++: protocols::jd2::JobOutputter::call_output_observers(const class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) const –> void

clear_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶: C++: protocols::jd2::JobOutputter::clear_evaluators() –> void

evaluate(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, pss: pyrosetta.rosetta.core.io.silent.SilentStruct) → None¶: C++: protocols::jd2::JobOutputter::evaluate(class core::pose::Pose &, std::string, class core::io::silent::SilentStruct &) const –> void

evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator¶: C++: protocols::jd2::JobOutputter::evaluators() const –> class std::shared_ptr<const class protocols::evaluation::MetaPoseEvaluator>

file(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter, job: protocols::jd2::Job, data: str) → None¶

this function takes a string and writes it to disk (separately from Tracer output).

C++: protocols::jd2::FileJobOutputter::file(class std::shared_ptr<const class protocols::jd2::Job>, const std::string &) –> void

filename(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : protocols::jd2::Job) → str¶: C++: protocols::jd2::JobOutputter::filename(class std::shared_ptr<const class protocols::jd2::Job>) const –> std::string

final_pose(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) → None¶

this function outputs the final result of a job.

C++: protocols::jd2::AtomTreeDiffJobOutputter::final_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &) –> void

flush(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

this function is meant to be redefined in child classes to allow for flushing of memory buffers.

Here’s the long version: The SilentFileJobOutputter wanted to buffer output, but needed to guaruntee that the output would be flushed at end of runtime. The original implementation was to A) bend over backward to ensure that the destructor was run (JobOutputter lives inside static JobDistributor, which was previously not destructed because it’s static) and B) flush the buffers in the destructor. This caused a problem because the buffer-flushing tried to use the Tracers, which had already been destructed…boom crash.

New solution: re-forbid use of destructors within the static JobDistributor system, and create a flush function to force this stuff out. So here it is:

C++: protocols::jd2::JobOutputter::flush() –> void

job_has_completed(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobOutputter, job: protocols::jd2::Job) → bool¶

this function is not used for output, but it belongs here since it needs to check the same output locations as the class normally writes to. This class checks wherever output goes to see if the job’s expected output already exists (on disk or whatever). This is the most basic form of checkpointing. The base implementation looks for a pdb with the job’s name already in existence.

C++: protocols::jd2::AtomTreeDiffJobOutputter::job_has_completed(class std::shared_ptr<const class protocols::jd2::Job>) –> bool

other_pose(*args, **kwargs)¶

Overloaded function.

other_pose(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int, score_only: bool) -> None

this function is intended for saving mid-protocol poses; for example the final centroid structure in a combined centroid/fullatom protocol.

C++: protocols::jd2::AtomTreeDiffJobOutputter::other_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &, int, bool) –> void

output_name(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobOutputter, job: protocols::jd2::Job) → str¶

this is the master function for determining the unique output identifier for a job

C++: protocols::jd2::AtomTreeDiffJobOutputter::output_name(class std::shared_ptr<const class protocols::jd2::Job>) –> std::string

scorefile_name(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → pyrosetta.rosetta.utility.file.FileName¶: C++: protocols::jd2::FileJobOutputter::scorefile_name() –> const class utility::file::FileName &

set_defaults(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → None¶: C++: protocols::jd2::FileJobOutputter::set_defaults() –> void

set_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator) → None¶: C++: protocols::jd2::JobOutputter::set_evaluators(const class protocols::evaluation::MetaPoseEvaluator &) –> void

set_precision(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobOutputter, bb_precision: int, sc_precision: int, bondlen_precision: int) → None¶

what precision should the atom_tree_diff be ouput at?

C++: protocols::jd2::AtomTreeDiffJobOutputter::set_precision(int, int, int) –> void

starting_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.core.pose.Pose) → None¶

optionally pass a starting (reference) pose to a JobOutputter for later comparison: purposes and/or as interface for initializing evaluators

C++: protocols::jd2::JobOutputter::starting_pose(const class core::pose::Pose &) –> void

use_input_for_ref(*args, **kwargs)¶

Overloaded function.

use_input_for_ref(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobOutputter) -> None
use_input_for_ref(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobOutputter, use_input: bool) -> None

use input as reference pose?

C++: protocols::jd2::AtomTreeDiffJobOutputter::use_input_for_ref(bool) –> void

write_scorefile(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → bool¶: C++: protocols::jd2::FileJobOutputter::write_scorefile() const –> bool

class pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobOutputterCreator¶

Bases: JobOutputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobOutputterCreator, : pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobOutputterCreator¶: C++: protocols::jd2::AtomTreeDiffJobOutputterCreator::operator=(const class protocols::jd2::AtomTreeDiffJobOutputterCreator &) –> class protocols::jd2::AtomTreeDiffJobOutputterCreator &

create_JobOutputter(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶: C++: protocols::jd2::AtomTreeDiffJobOutputterCreator::create_JobOutputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.AtomTreeDiffJobOutputterCreator) → str¶: C++: protocols::jd2::AtomTreeDiffJobOutputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.BOINCJobDistributor¶

Bases: ShuffleFileSystemJobDistributor

add_batch(*args, **kwargs)¶

Overloaded function.

add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str) -> None
add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str, id: int) -> None

add a new batch ( name will be interpreted as flag_file )

C++: protocols::jd2::JobDistributor::add_batch(const std::string &, unsigned long) –> void

assign(self: pyrosetta.rosetta.protocols.jd2.BOINCJobDistributor, : pyrosetta.rosetta.protocols.jd2.BOINCJobDistributor) → pyrosetta.rosetta.protocols.jd2.BOINCJobDistributor¶: C++: protocols::jd2::BOINCJobDistributor::operator=(const class protocols::jd2::BOINCJobDistributor &) –> class protocols::jd2::BOINCJobDistributor &

checkpoint_clear(self: pyrosetta.rosetta.protocols.jd2.BOINCJobDistributor) → None¶: C++: protocols::jd2::BOINCJobDistributor::checkpoint_clear() –> void

checkpoint_read(self: pyrosetta.rosetta.protocols.jd2.BOINCJobDistributor) → None¶: C++: protocols::jd2::BOINCJobDistributor::checkpoint_read() –> void

checkpoint_write(self: pyrosetta.rosetta.protocols.jd2.BOINCJobDistributor) → None¶: C++: protocols::jd2::BOINCJobDistributor::checkpoint_write() –> void

current_batch_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

what is the current batch number ? — refers to position in batches_

C++: protocols::jd2::JobDistributor::current_batch_id() const –> unsigned long

current_job(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → protocols::jd2::Job¶

Movers may ask their controlling job distributor for information about the current job.: They may also write information to this job for later output, though this use is now discouraged as the addition of the MultiplePoseMover now means that a single job may include several separate trajectories.

C++: protocols::jd2::JobDistributor::current_job() const –> class std::shared_ptr<class protocols::jd2::Job>

current_job_finished(self: pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor) → None¶: C++: protocols::jd2::FileSystemJobDistributor::current_job_finished() –> void

current_job_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

integer access - which job are we on?

C++: protocols::jd2::JobDistributor::current_job_id() const –> unsigned long

current_output_name(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

Movers may ask their controlling job distributor for the output name as defined by the Job and JobOutputter.

C++: protocols::jd2::JobDistributor::current_output_name() const –> std::string

get_current_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

what is the current batch ? — name refers to the flag-file used for this batch

C++: protocols::jd2::JobDistributor::get_current_batch() const –> std::string

static get_instance() → pyrosetta.rosetta.protocols.jd2.JobDistributor¶: C++: protocols::jd2::JobDistributor::get_instance() –> class protocols::jd2::JobDistributor *

get_new_job_id(self: pyrosetta.rosetta.protocols.jd2.BOINCJobDistributor) → int¶: C++: protocols::jd2::BOINCJobDistributor::get_new_job_id() –> unsigned long

go(self: pyrosetta.rosetta.protocols.jd2.BOINCJobDistributor, mover: pyrosetta.rosetta.protocols.moves.Mover) → None¶: C++: protocols::jd2::BOINCJobDistributor::go(class std::shared_ptr<class protocols::moves::Mover>) –> void

static has_been_instantiated() → bool¶

Has the job distributor been instantiated?

Returns true for yes and false for no.

Vikram K. Mulligan (vmullig.edu).

C++: protocols::jd2::JobDistributor::has_been_instantiated() –> bool

job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

JobInputter access

C++: protocols::jd2::JobDistributor::job_inputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

job_inputter_input_source(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

The input source for the current JobInputter.

C++: protocols::jd2::JobDistributor::job_inputter_input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::job_outputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

mark_current_job_id_for_repetition(self: pyrosetta.rosetta.protocols.jd2.ShuffleFileSystemJobDistributor) → None¶: C++: protocols::jd2::ShuffleFileSystemJobDistributor::mark_current_job_id_for_repetition() –> void

mpi_finalize(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, finalize: bool) → None¶

should the go() function call MPI_finalize()? It probably should, this is true by default.

C++: protocols::jd2::JobDistributor::mpi_finalize(bool) –> void

next_random_job(self: pyrosetta.rosetta.protocols.jd2.ShuffleFileSystemJobDistributor) → int¶: C++: protocols::jd2::ShuffleFileSystemJobDistributor::next_random_job() –> unsigned long

remove_bad_inputs_from_job_list(self: pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor) → None¶: C++: protocols::jd2::FileSystemJobDistributor::remove_bad_inputs_from_job_list() –> void

restart(self: pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor) → None¶: C++: protocols::jd2::FileSystemJobDistributor::restart() –> void

set_job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_inputter: pyrosetta.rosetta.protocols.jd2.JobInputter) → None¶

Set the JobInputter and reset the Job list – this is not something you want to do: after go() has been called, but before it has returned.

C++: protocols::jd2::JobDistributor::set_job_inputter(class std::shared_ptr<class protocols::jd2::JobInputter>) –> void

set_job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_outputter: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::set_job_outputter(const class std::shared_ptr<class protocols::jd2::JobOutputter> &) –> void

total_nr_jobs(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶: C++: protocols::jd2::JobDistributor::total_nr_jobs() const –> unsigned long

class pyrosetta.rosetta.protocols.jd2.BatchJobInputter¶

Bases: JobInputter

This is the simplest implementation of JobInputter, which reads from -s/-l and Batch files.

assign(self: pyrosetta.rosetta.protocols.jd2.BatchJobInputter, : pyrosetta.rosetta.protocols.jd2.BatchJobInputter) → pyrosetta.rosetta.protocols.jd2.BatchJobInputter¶: C++: protocols::jd2::BatchJobInputter::operator=(const class protocols::jd2::BatchJobInputter &) –> class protocols::jd2::BatchJobInputter &

fill_jobs(self: pyrosetta.rosetta.protocols.jd2.BatchJobInputter, jobs: pyrosetta.rosetta.protocols.jd2.JobsContainer) → None¶

this function determines what jobs exist from -in::file::silent and: -in::file::tags.

C++: protocols::jd2::BatchJobInputter::fill_jobs(class protocols::jd2::JobsContainer &) –> void

get_self_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

Get self owning pointers.

C++: protocols::jd2::JobInputter::get_self_ptr() –> class std::shared_ptr<class protocols::jd2::JobInputter>

get_self_weak_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.std.weak_ptr_protocols_jd2_JobInputter_t¶

Get self weak pointers.

C++: protocols::jd2::JobInputter::get_self_weak_ptr() –> class std::weak_ptr<class protocols::jd2::JobInputter>

input_source(self: pyrosetta.rosetta.protocols.jd2.BatchJobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

Return the type of input source that the BatchJobInputter is currently: using.

The input source for the current batch.

C++: protocols::jd2::BatchJobInputter::input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

static job_inputter_input_source_to_string(source: pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum) → str¶

call this with input_source() to get the input source of a: particular job inputter

C++: protocols::jd2::JobInputter::job_inputter_input_source_to_string(enum protocols::jd2::JobInputterInputSource::Enum) –> std::string

pose_from_job(self: pyrosetta.rosetta.protocols.jd2.BatchJobInputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

this function is responsible for filling the pose reference with: the pose indicated by the job. The Job object (within its InnerJob) contains a PoseCOP. This function needs to either fill the pose reference from the InnerJob or, on first demand of a pose from that InnerJob, instantiate the pose, hand off a COP to the InnerJob, and fill the reference. This implementation uses pose_from_pdb

C++: protocols::jd2::BatchJobInputter::pose_from_job(class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) –> void

update_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter, jobs: protocols::jd2::JobsContainer) → None¶

This function is only called by certain JobInputters to update the jobs list after it has already been created.

An example case would be the LargeNstructJobInputter, which uses this function to load additional jobs after the first N have started to come back.

C++: protocols::jd2::JobInputter::update_jobs_list(class std::shared_ptr<class protocols::jd2::JobsContainer>) –> void

updates_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → bool¶

Does this type of JobInputter update the jobs list?

False by default. Override this function in derived classes to make it true.

C++: protocols::jd2::JobInputter::updates_jobs_list() const –> bool

class pyrosetta.rosetta.protocols.jd2.CompareTags¶: Bases: pybind11_object

class pyrosetta.rosetta.protocols.jd2.DebugOut_MpiFileBuffer¶

Bases: MpiFileBuffer

assign(self: pyrosetta.rosetta.protocols.jd2.DebugOut_MpiFileBuffer, : pyrosetta.rosetta.protocols.jd2.DebugOut_MpiFileBuffer) → pyrosetta.rosetta.protocols.jd2.DebugOut_MpiFileBuffer¶: C++: protocols::jd2::DebugOut_MpiFileBuffer::operator=(const class protocols::jd2::DebugOut_MpiFileBuffer &) –> class protocols::jd2::DebugOut_MpiFileBuffer &

block_file(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer, filename: str) → None¶: C++: protocols::jd2::MpiFileBuffer::block_file(const std::string &) –> void

close_file(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer, fname: str) → bool¶: C++: protocols::jd2::MpiFileBuffer::close_file(std::string) –> bool

garbage_collection(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer) → None¶: C++: protocols::jd2::MpiFileBuffer::garbage_collection() –> void

release_file(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer, filename: str) → None¶: C++: protocols::jd2::MpiFileBuffer::release_file(std::string) –> void

run(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer) → None¶: C++: protocols::jd2::MpiFileBuffer::run() –> void

set_SlaveCanOpenFile(*args, **kwargs)¶

Overloaded function.

set_SlaveCanOpenFile(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer) -> None
set_SlaveCanOpenFile(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer, setting: bool) -> None

C++: protocols::jd2::MpiFileBuffer::set_SlaveCanOpenFile(bool) –> void

stop(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer) → None¶: C++: protocols::jd2::MpiFileBuffer::stop() –> void

class pyrosetta.rosetta.protocols.jd2.EmptyPoseJobInputter¶

Bases: JobInputter

This is the simplest implementation of JobInputter

assign(self: pyrosetta.rosetta.protocols.jd2.EmptyPoseJobInputter, : pyrosetta.rosetta.protocols.jd2.EmptyPoseJobInputter) → pyrosetta.rosetta.protocols.jd2.EmptyPoseJobInputter¶: C++: protocols::jd2::EmptyPoseJobInputter::operator=(const class protocols::jd2::EmptyPoseJobInputter &) –> class protocols::jd2::EmptyPoseJobInputter &

fill_jobs(self: pyrosetta.rosetta.protocols.jd2.EmptyPoseJobInputter, jobs: pyrosetta.rosetta.protocols.jd2.JobsContainer) → None¶

this function determines what jobs exist

C++: protocols::jd2::EmptyPoseJobInputter::fill_jobs(class protocols::jd2::JobsContainer &) –> void

get_self_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

Get self owning pointers.

C++: protocols::jd2::JobInputter::get_self_ptr() –> class std::shared_ptr<class protocols::jd2::JobInputter>

get_self_weak_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.std.weak_ptr_protocols_jd2_JobInputter_t¶

Get self weak pointers.

C++: protocols::jd2::JobInputter::get_self_weak_ptr() –> class std::weak_ptr<class protocols::jd2::JobInputter>

input_source(self: pyrosetta.rosetta.protocols.jd2.EmptyPoseJobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

Return the type of input source that the EmptyPoseJobInputter is currently: using.

Always POSE.

C++: protocols::jd2::EmptyPoseJobInputter::input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

static job_inputter_input_source_to_string(source: pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum) → str¶

call this with input_source() to get the input source of a: particular job inputter

C++: protocols::jd2::JobInputter::job_inputter_input_source_to_string(enum protocols::jd2::JobInputterInputSource::Enum) –> std::string

pose_from_job(self: pyrosetta.rosetta.protocols.jd2.EmptyPoseJobInputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

this function is responsible for filling the pose reference with: the pose indicated by the job. The Job object (within its InnerJob) contains a PoseCOP. This function needs to either fill the pose reference from the InnerJob or, on first demand of a pose from that InnerJob, instantiate the pose, hand off a COP to the InnerJob, and fill the reference.

C++: protocols::jd2::EmptyPoseJobInputter::pose_from_job(class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) –> void

update_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter, jobs: protocols::jd2::JobsContainer) → None¶

This function is only called by certain JobInputters to update the jobs list after it has already been created.

An example case would be the LargeNstructJobInputter, which uses this function to load additional jobs after the first N have started to come back.

C++: protocols::jd2::JobInputter::update_jobs_list(class std::shared_ptr<class protocols::jd2::JobsContainer>) –> void

updates_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → bool¶

Does this type of JobInputter update the jobs list?

False by default. Override this function in derived classes to make it true.

C++: protocols::jd2::JobInputter::updates_jobs_list() const –> bool

class pyrosetta.rosetta.protocols.jd2.EmptyPoseJobInputterCreator¶

Bases: JobInputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.EmptyPoseJobInputterCreator, : pyrosetta.rosetta.protocols.jd2.EmptyPoseJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.EmptyPoseJobInputterCreator¶: C++: protocols::jd2::EmptyPoseJobInputterCreator::operator=(const class protocols::jd2::EmptyPoseJobInputterCreator &) –> class protocols::jd2::EmptyPoseJobInputterCreator &

create_JobInputter(self: pyrosetta.rosetta.protocols.jd2.EmptyPoseJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.JobInputter¶: C++: protocols::jd2::EmptyPoseJobInputterCreator::create_JobInputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.EmptyPoseJobInputterCreator) → str¶: C++: protocols::jd2::EmptyPoseJobInputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.EnsembleJobInputter¶

Bases: PDBJobInputter

A Job Inputter for distributing a job based on a set of input structures that make up an ensemble: Two modes. Seed Ensemble and Grid Ensemble.

Randomly choose the starting files using the list of structures given by -s and -l

-jd2:seed_ensemble_weights (RealVector)

Will give weights to the input PDBs and trigger seed_ensemble mode and the JI. We then use the weighted sampler to choose the input pdb for

each nstruct. The weights could be the size of the cluster, the energy, that you like some structure better, etc. Must match number of inputs.

-jd2:seed_ensemble_weight_file (File)

A file specifying weights to use for each input structure. Enables seed_ensemble mode and the JI. Two columns. basename with extension (or

relative path or full path), weight. Any not given in file will be set to 0 by default. Can give a line that is [ALL weight] to set all input pdbs to a given weight. Used for example, to upweight a specific structure:

Example:

#name weight ALL 1 awesome_model.pdb 3

-jd2:seed_ensemble (Bool)

Enable seed ensemble mode, but simply randomly choose the input pdb for each nstruct. For seed ensemble mode, the number of input pdbs can

be larger than nstruct.

Use the input files given in -s and -l and nstruct to cover a grid.

-in:jd2:grid_ensemble (Bool)

Will enable the basic component of the JI. Here, instead of sampling nstruct for every input pdb, we only sample nstruct no matter the number

of input PDBs (with nstruct split as evenly as possible over the input PDBs).

assign(self: pyrosetta.rosetta.protocols.jd2.EnsembleJobInputter, : pyrosetta.rosetta.protocols.jd2.EnsembleJobInputter) → pyrosetta.rosetta.protocols.jd2.EnsembleJobInputter¶: C++: protocols::jd2::EnsembleJobInputter::operator=(const class protocols::jd2::EnsembleJobInputter &) –> class protocols::jd2::EnsembleJobInputter &

fill_jobs(self: pyrosetta.rosetta.protocols.jd2.EnsembleJobInputter, jobs: pyrosetta.rosetta.protocols.jd2.JobsContainer) → None¶

this function determines what jobs exist from -s/-l

C++: protocols::jd2::EnsembleJobInputter::fill_jobs(class protocols::jd2::JobsContainer &) –> void

get_self_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

Get self owning pointers.

C++: protocols::jd2::JobInputter::get_self_ptr() –> class std::shared_ptr<class protocols::jd2::JobInputter>

get_self_weak_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.std.weak_ptr_protocols_jd2_JobInputter_t¶

Get self weak pointers.

C++: protocols::jd2::JobInputter::get_self_weak_ptr() –> class std::weak_ptr<class protocols::jd2::JobInputter>

input_source(self: pyrosetta.rosetta.protocols.jd2.PDBJobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

Return the type of input source that the PDBJobInputter is currently: using.

Always PDB_FILE.

C++: protocols::jd2::PDBJobInputter::input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

static job_inputter_input_source_to_string(source: pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum) → str¶

call this with input_source() to get the input source of a: particular job inputter

C++: protocols::jd2::JobInputter::job_inputter_input_source_to_string(enum protocols::jd2::JobInputterInputSource::Enum) –> std::string

pose_from_job(self: pyrosetta.rosetta.protocols.jd2.PDBJobInputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

this function is responsible for filling the pose reference with the pose indicated by the job. The Job object (within its InnerJob) contains a PoseCOP. This function needs to either fill the pose reference from the InnerJob or, on first demand of a pose from that InnerJob, instantiate the pose, hand off a COP to the InnerJob, and fill the reference. This implementation uses pose_from_pdb

C++: protocols::jd2::PDBJobInputter::pose_from_job(class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) –> void

update_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter, jobs: protocols::jd2::JobsContainer) → None¶

This function is only called by certain JobInputters to update the jobs list after it has already been created.

An example case would be the LargeNstructJobInputter, which uses this function to load additional jobs after the first N have started to come back.

C++: protocols::jd2::JobInputter::update_jobs_list(class std::shared_ptr<class protocols::jd2::JobsContainer>) –> void

updates_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → bool¶

Does this type of JobInputter update the jobs list?

False by default. Override this function in derived classes to make it true.

C++: protocols::jd2::JobInputter::updates_jobs_list() const –> bool

class pyrosetta.rosetta.protocols.jd2.EnsembleJobInputterCreator¶

Bases: JobInputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.EnsembleJobInputterCreator, : pyrosetta.rosetta.protocols.jd2.EnsembleJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.EnsembleJobInputterCreator¶: C++: protocols::jd2::EnsembleJobInputterCreator::operator=(const class protocols::jd2::EnsembleJobInputterCreator &) –> class protocols::jd2::EnsembleJobInputterCreator &

create_JobInputter(self: pyrosetta.rosetta.protocols.jd2.EnsembleJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.JobInputter¶: C++: protocols::jd2::EnsembleJobInputterCreator::create_JobInputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.EnsembleJobInputterCreator) → str¶: C++: protocols::jd2::EnsembleJobInputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.FileJobOutputter¶

Bases: JobOutputter

this is a middle-layer implementation of JobOutputter for file-based output. It handles scorefile output, as scorefiles are common to file-outputting methods.

add_evaluation(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.PoseEvaluator) → None¶

////////////////////////////// evaluator interface ////////////////////////////////////////////

C++: protocols::jd2::JobOutputter::add_evaluation(class std::shared_ptr<class protocols::evaluation::PoseEvaluator>) –> void

call_output_observers(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

call all output_observers

C++: protocols::jd2::JobOutputter::call_output_observers(const class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) const –> void

clear_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶: C++: protocols::jd2::JobOutputter::clear_evaluators() –> void

evaluate(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, pss: pyrosetta.rosetta.core.io.silent.SilentStruct) → None¶: C++: protocols::jd2::JobOutputter::evaluate(class core::pose::Pose &, std::string, class core::io::silent::SilentStruct &) const –> void

evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator¶: C++: protocols::jd2::JobOutputter::evaluators() const –> class std::shared_ptr<const class protocols::evaluation::MetaPoseEvaluator>

file(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter, job: protocols::jd2::Job, data: str) → None¶

this function takes a string and writes it to disk (separately from Tracer output).

C++: protocols::jd2::FileJobOutputter::file(class std::shared_ptr<const class protocols::jd2::Job>, const std::string &) –> void

filename(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : protocols::jd2::Job) → str¶: C++: protocols::jd2::JobOutputter::filename(class std::shared_ptr<const class protocols::jd2::Job>) const –> std::string

final_pose(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) → None¶

this function outputs the final result of a job.

C++: protocols::jd2::FileJobOutputter::final_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &) –> void

flush(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

this function is meant to be redefined in child classes to allow for flushing of memory buffers.

Here’s the long version: The SilentFileJobOutputter wanted to buffer output, but needed to guaruntee that the output would be flushed at end of runtime. The original implementation was to A) bend over backward to ensure that the destructor was run (JobOutputter lives inside static JobDistributor, which was previously not destructed because it’s static) and B) flush the buffers in the destructor. This caused a problem because the buffer-flushing tried to use the Tracers, which had already been destructed…boom crash.

New solution: re-forbid use of destructors within the static JobDistributor system, and create a flush function to force this stuff out. So here it is:

C++: protocols::jd2::JobOutputter::flush() –> void

job_has_completed(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter, job: protocols::jd2::Job) → bool¶

this function is not used for output, but it belongs here since it needs to check the same output locations as the class normally writes to. This class checks wherever output goes to see if the job’s expected output already exists (on disk or whatever). This is the most basic form of checkpointing. The base implementation looks for a pdb with the job’s name already in existence.

C++: protocols::jd2::FileJobOutputter::job_has_completed(class std::shared_ptr<const class protocols::jd2::Job>) –> bool

other_pose(*args, **kwargs)¶

Overloaded function.

other_pose(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int, score_only: bool) -> None

this function is intended for saving mid-protocol poses; for example the final centroid structure in a combined centroid/fullatom protocol.

C++: protocols::jd2::FileJobOutputter::other_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &, int, bool) –> void

output_name(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter, job: protocols::jd2::Job) → str¶

this is the master function for determining the unique output identifier for a job

C++: protocols::jd2::FileJobOutputter::output_name(class std::shared_ptr<const class protocols::jd2::Job>) –> std::string

scorefile_name(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → pyrosetta.rosetta.utility.file.FileName¶: C++: protocols::jd2::FileJobOutputter::scorefile_name() –> const class utility::file::FileName &

set_defaults(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → None¶: C++: protocols::jd2::FileJobOutputter::set_defaults() –> void

set_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator) → None¶: C++: protocols::jd2::JobOutputter::set_evaluators(const class protocols::evaluation::MetaPoseEvaluator &) –> void

starting_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.core.pose.Pose) → None¶

optionally pass a starting (reference) pose to a JobOutputter for later comparison: purposes and/or as interface for initializing evaluators

C++: protocols::jd2::JobOutputter::starting_pose(const class core::pose::Pose &) –> void

write_scorefile(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → bool¶: C++: protocols::jd2::FileJobOutputter::write_scorefile() const –> bool

class pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor¶

Bases: JobDistributor

add_batch(*args, **kwargs)¶

Overloaded function.

add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str) -> None
add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str, id: int) -> None

add a new batch ( name will be interpreted as flag_file )

C++: protocols::jd2::JobDistributor::add_batch(const std::string &, unsigned long) –> void

assign(self: pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor, : pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor) → pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor¶: C++: protocols::jd2::FileSystemJobDistributor::operator=(const class protocols::jd2::FileSystemJobDistributor &) –> class protocols::jd2::FileSystemJobDistributor &

current_batch_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

what is the current batch number ? — refers to position in batches_

C++: protocols::jd2::JobDistributor::current_batch_id() const –> unsigned long

current_job(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → protocols::jd2::Job¶

Movers may ask their controlling job distributor for information about the current job.: They may also write information to this job for later output, though this use is now discouraged as the addition of the MultiplePoseMover now means that a single job may include several separate trajectories.

C++: protocols::jd2::JobDistributor::current_job() const –> class std::shared_ptr<class protocols::jd2::Job>

current_job_finished(self: pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor) → None¶: C++: protocols::jd2::FileSystemJobDistributor::current_job_finished() –> void

current_job_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

integer access - which job are we on?

C++: protocols::jd2::JobDistributor::current_job_id() const –> unsigned long

current_output_name(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

Movers may ask their controlling job distributor for the output name as defined by the Job and JobOutputter.

C++: protocols::jd2::JobDistributor::current_output_name() const –> std::string

get_current_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

what is the current batch ? — name refers to the flag-file used for this batch

C++: protocols::jd2::JobDistributor::get_current_batch() const –> std::string

static get_instance() → pyrosetta.rosetta.protocols.jd2.JobDistributor¶: C++: protocols::jd2::JobDistributor::get_instance() –> class protocols::jd2::JobDistributor *

get_new_job_id(self: pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor) → int¶: C++: protocols::jd2::FileSystemJobDistributor::get_new_job_id() –> unsigned long

go(self: pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor, mover: pyrosetta.rosetta.protocols.moves.Mover) → None¶: C++: protocols::jd2::FileSystemJobDistributor::go(class std::shared_ptr<class protocols::moves::Mover>) –> void

static has_been_instantiated() → bool¶

Has the job distributor been instantiated?

Returns true for yes and false for no.

Vikram K. Mulligan (vmullig.edu).

C++: protocols::jd2::JobDistributor::has_been_instantiated() –> bool

job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

JobInputter access

C++: protocols::jd2::JobDistributor::job_inputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

job_inputter_input_source(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

The input source for the current JobInputter.

C++: protocols::jd2::JobDistributor::job_inputter_input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::job_outputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

mark_current_job_id_for_repetition(self: pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor) → None¶: C++: protocols::jd2::FileSystemJobDistributor::mark_current_job_id_for_repetition() –> void

mpi_finalize(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, finalize: bool) → None¶

should the go() function call MPI_finalize()? It probably should, this is true by default.

C++: protocols::jd2::JobDistributor::mpi_finalize(bool) –> void

remove_bad_inputs_from_job_list(self: pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor) → None¶: C++: protocols::jd2::FileSystemJobDistributor::remove_bad_inputs_from_job_list() –> void

restart(self: pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor) → None¶: C++: protocols::jd2::FileSystemJobDistributor::restart() –> void

set_job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_inputter: pyrosetta.rosetta.protocols.jd2.JobInputter) → None¶

Set the JobInputter and reset the Job list – this is not something you want to do: after go() has been called, but before it has returned.

C++: protocols::jd2::JobDistributor::set_job_inputter(class std::shared_ptr<class protocols::jd2::JobInputter>) –> void

set_job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_outputter: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::set_job_outputter(const class std::shared_ptr<class protocols::jd2::JobOutputter> &) –> void

total_nr_jobs(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶: C++: protocols::jd2::JobDistributor::total_nr_jobs() const –> unsigned long

class pyrosetta.rosetta.protocols.jd2.InnerJob¶

Bases: pybind11_object

The InnerJob class is responsible for knowing input requirements for a given job - how many nstruct, and what the input is. InnerJobs are relatively heavy; there is no need to duplicate a series of InnerJobs for each index into nstruct. The companion Job class handles the nstruct index and has a pointer to an InnerJob (which is shared across many Jobs). InnerJob also holds a PoseOP to maintain the unmodified input pose for that job.

bad(self: pyrosetta.rosetta.protocols.jd2.InnerJob) → bool¶: C++: protocols::jd2::InnerJob::bad() const –> bool

clone(self: pyrosetta.rosetta.protocols.jd2.InnerJob) → pyrosetta.rosetta.protocols.jd2.InnerJob¶

Return an owning pointer to a copy of this object.

C++: protocols::jd2::InnerJob::clone() const –> class std::shared_ptr<class protocols::jd2::InnerJob>

get_pose(self: pyrosetta.rosetta.protocols.jd2.InnerJob) → pyrosetta.rosetta.core.pose.Pose¶

return a COP to the input pose: DO NOT USE OUTSIDE OF JD2 NAMESPACE

C++: protocols::jd2::InnerJob::get_pose() const –> class std::shared_ptr<const class core::pose::Pose>

input_tag(self: pyrosetta.rosetta.protocols.jd2.InnerJob) → str¶

return the input tag (a string of space separated PDB filenames)

C++: protocols::jd2::InnerJob::input_tag() const –> const std::string &

nstruct_max(self: pyrosetta.rosetta.protocols.jd2.InnerJob) → int¶: C++: protocols::jd2::InnerJob::nstruct_max() const –> unsigned long

optional_output_name(*args, **kwargs)¶

Overloaded function.

optional_output_name(self: pyrosetta.rosetta.protocols.jd2.InnerJob) -> str

returns a job name controlled by the mover. Must be turned with the optional_output_name out flag. This flag is typically used in conjuction with a mover

C++: protocols::jd2::InnerJob::optional_output_name() const –> const std::string &

optional_output_name(self: pyrosetta.rosetta.protocols.jd2.InnerJob, output_name: str) -> None

sets a job name controlled by the mover

C++: protocols::jd2::InnerJob::optional_output_name(std::string) –> void

same(self: pyrosetta.rosetta.protocols.jd2.InnerJob, other: pyrosetta.rosetta.protocols.jd2.InnerJob) → bool¶

returns true if this is the same as other;: does not call other.same()

C++: protocols::jd2::InnerJob::same(const class protocols::jd2::InnerJob &) const –> bool

set_bad(*args, **kwargs)¶

Overloaded function.

set_bad(self: pyrosetta.rosetta.protocols.jd2.InnerJob) -> None
set_bad(self: pyrosetta.rosetta.protocols.jd2.InnerJob, value: bool) -> None

C++: protocols::jd2::InnerJob::set_bad(bool) –> void

show(self: pyrosetta.rosetta.protocols.jd2.InnerJob, out: pyrosetta.rosetta.std.ostream) → None¶: C++: protocols::jd2::InnerJob::show(std::ostream &) const –> void

class pyrosetta.rosetta.protocols.jd2.InnerMultiThreadingJob¶

Bases: InnerJob

alignments(self: pyrosetta.rosetta.protocols.jd2.InnerMultiThreadingJob) → pyrosetta.rosetta.utility.vector1_core_sequence_SequenceAlignment¶: C++: protocols::jd2::InnerMultiThreadingJob::alignments() const –> const class utility::vector1<class core::sequence::SequenceAlignment, class std::allocator<class core::sequence::SequenceAlignment> > &

bad(self: pyrosetta.rosetta.protocols.jd2.InnerJob) → bool¶: C++: protocols::jd2::InnerJob::bad() const –> bool

clone(self: pyrosetta.rosetta.protocols.jd2.InnerJob) → pyrosetta.rosetta.protocols.jd2.InnerJob¶

Return an owning pointer to a copy of this object.

C++: protocols::jd2::InnerJob::clone() const –> class std::shared_ptr<class protocols::jd2::InnerJob>

get_pose(self: pyrosetta.rosetta.protocols.jd2.InnerJob) → pyrosetta.rosetta.core.pose.Pose¶

return a COP to the input pose: DO NOT USE OUTSIDE OF JD2 NAMESPACE

C++: protocols::jd2::InnerJob::get_pose() const –> class std::shared_ptr<const class core::pose::Pose>

input_tag(self: pyrosetta.rosetta.protocols.jd2.InnerJob) → str¶

return the input tag (a string of space separated PDB filenames)

C++: protocols::jd2::InnerJob::input_tag() const –> const std::string &

nstruct_max(self: pyrosetta.rosetta.protocols.jd2.InnerJob) → int¶: C++: protocols::jd2::InnerJob::nstruct_max() const –> unsigned long

optional_output_name(*args, **kwargs)¶

Overloaded function.

optional_output_name(self: pyrosetta.rosetta.protocols.jd2.InnerJob) -> str

returns a job name controlled by the mover. Must be turned with the optional_output_name out flag. This flag is typically used in conjuction with a mover

C++: protocols::jd2::InnerJob::optional_output_name() const –> const std::string &

optional_output_name(self: pyrosetta.rosetta.protocols.jd2.InnerJob, output_name: str) -> None

sets a job name controlled by the mover

C++: protocols::jd2::InnerJob::optional_output_name(std::string) –> void

same(self: pyrosetta.rosetta.protocols.jd2.InnerJob, other: pyrosetta.rosetta.protocols.jd2.InnerJob) → bool¶

returns true if this is the same as other;: does not call other.same()

C++: protocols::jd2::InnerJob::same(const class protocols::jd2::InnerJob &) const –> bool

set_bad(*args, **kwargs)¶

Overloaded function.

set_bad(self: pyrosetta.rosetta.protocols.jd2.InnerJob) -> None
set_bad(self: pyrosetta.rosetta.protocols.jd2.InnerJob, value: bool) -> None

C++: protocols::jd2::InnerJob::set_bad(bool) –> void

show(self: pyrosetta.rosetta.protocols.jd2.InnerJob, out: pyrosetta.rosetta.std.ostream) → None¶: C++: protocols::jd2::InnerJob::show(std::ostream &) const –> void

template_poses(self: pyrosetta.rosetta.protocols.jd2.InnerMultiThreadingJob) → pyrosetta.rosetta.utility.vector1_core_pose_Pose¶: C++: protocols::jd2::InnerMultiThreadingJob::template_poses() const –> const class utility::vector1<class core::pose::Pose, class std::allocator<class core::pose::Pose> > &

class pyrosetta.rosetta.protocols.jd2.JD2Failure¶

Bases: Exception

A catchable exception which represents that some issue has occured during the JD2 run. This isn’t an error in itself, but represents that JD2 caught another error and then continued, raising this exception after the remaining jobs had a chance to continue.

add_msg(self: pyrosetta.rosetta.utility.excn.Exception, str: str) → None¶: C++: utility::excn::Exception::add_msg(const std::string &) –> void

assign(self: pyrosetta.rosetta.protocols.jd2.JD2Failure, : pyrosetta.rosetta.protocols.jd2.JD2Failure) → pyrosetta.rosetta.protocols.jd2.JD2Failure¶: C++: protocols::jd2::JD2Failure::operator=(const class protocols::jd2::JD2Failure &) –> class protocols::jd2::JD2Failure &

crash_log(self: pyrosetta.rosetta.protocols.jd2.JD2Failure) → None¶

The crash log should already be generated from the underlying error.

C++: protocols::jd2::JD2Failure::crash_log() const –> void

display(self: pyrosetta.rosetta.protocols.jd2.JD2Failure) → None¶: C++: protocols::jd2::JD2Failure::display() const –> void

file(self: pyrosetta.rosetta.utility.excn.Exception) → str¶: C++: utility::excn::Exception::file() –> const std::string &

line(self: pyrosetta.rosetta.utility.excn.Exception) → int¶: C++: utility::excn::Exception::line() –> int

msg(*args, **kwargs)¶

Overloaded function.

msg(self: pyrosetta.rosetta.utility.excn.Exception) -> str

Will return a formatted message (with file/line information)

C++: utility::excn::Exception::msg() const –> std::string

msg(self: pyrosetta.rosetta.utility.excn.Exception, m: str) -> None

Will set the raw message.

C++: utility::excn::Exception::msg(const std::string &) –> void

prepend_to_msg(self: pyrosetta.rosetta.utility.excn.Exception, str: str) → None¶: C++: utility::excn::Exception::prepend_to_msg(const std::string &) –> void

raw_msg(self: pyrosetta.rosetta.utility.excn.Exception) → str¶

Will return the raw message (without file/line information)

C++: utility::excn::Exception::raw_msg() const –> std::string

show(self: pyrosetta.rosetta.utility.excn.Exception, : pyrosetta.rosetta.std.ostream) → None¶: C++: utility::excn::Exception::show(std::ostream &) const –> void

traceback(self: pyrosetta.rosetta.utility.excn.Exception) → str¶: C++: utility::excn::Exception::traceback() –> const std::string &

what(self: pyrosetta.rosetta.std.exception) → str¶: C++: std::exception::what() const –> const char *

class pyrosetta.rosetta.protocols.jd2.Job¶

Bases: pybind11_object

The Job class is directly used by the job distributor. It contains an index into nstruct and a lightweight pointer to an InnerJob (to share those heavier classes). It also directly contains job-associated output data. The idea here is that your scores, etc are associated with the job, not with a particular pose within that running job. Thus, the Job object is a better place to store them than the pose.

add_string(self: pyrosetta.rosetta.protocols.jd2.Job, string_in: str) → None¶

add an output string

C++: protocols::jd2::Job::add_string(const std::string &) –> void

add_string_real_pair(self: pyrosetta.rosetta.protocols.jd2.Job, string_in: str, real_in: float) → None¶

add a string/real pair

C++: protocols::jd2::Job::add_string_real_pair(const std::string &, const double) –> void

add_string_string_pair(self: pyrosetta.rosetta.protocols.jd2.Job, string1: str, string2: str) → None¶

add a string/string pair

C++: protocols::jd2::Job::add_string_string_pair(const std::string &, const std::string &) –> void

add_strings(self: pyrosetta.rosetta.protocols.jd2.Job, : pyrosetta.rosetta.std.list_std_string_t) → None¶

add output strings

C++: protocols::jd2::Job::add_strings(const class std::list<std::string, class std::allocator<std::string > > &) –> void

bad(self: pyrosetta.rosetta.protocols.jd2.Job) → bool¶: C++: protocols::jd2::Job::bad() const –> bool

call_output_observers(self: pyrosetta.rosetta.protocols.jd2.Job, pose: pyrosetta.rosetta.core.pose.Pose) → None¶: C++: protocols::jd2::Job::call_output_observers(const class core::pose::Pose &) –> void

can_be_deleted(self: pyrosetta.rosetta.protocols.jd2.Job) → bool¶

Returns true iff this job can be deleted to free up memory.

Should only be true if the job has completed, is bad, or has failed.

C++: protocols::jd2::Job::can_be_deleted() const –> bool

clear_output(self: pyrosetta.rosetta.protocols.jd2.Job) → None¶

Delete the output strings, string/string pairs, and string/real pairs.

C++: protocols::jd2::Job::clear_output() –> void

clone(self: pyrosetta.rosetta.protocols.jd2.Job) → pyrosetta.rosetta.protocols.jd2.Job¶

Return an owning pointer to a copy of this object.

C++: protocols::jd2::Job::clone() const –> class std::shared_ptr<class protocols::jd2::Job>

completed(self: pyrosetta.rosetta.protocols.jd2.Job) → bool¶: C++: protocols::jd2::Job::completed() const –> bool

copy_without_output(self: pyrosetta.rosetta.protocols.jd2.Job) → pyrosetta.rosetta.protocols.jd2.Job¶

returns a copy of this object whose “output fields” are zeroed: out. Used by the JobDistributor in cases where the job fails and must be retried to prevent accumulation of Job state after a failure. This implementation was chosen over a clear_all_output function to prevent mover A from deleting mover B’s hard work! You probably should not be trying to call this function. The exception: If you want an intermediate-output pose (not the final pose) to not have the aggregated accessory data in the “real” Job object.

C++: protocols::jd2::Job::copy_without_output() const –> class std::shared_ptr<class protocols::jd2::Job>

elapsed_time(self: pyrosetta.rosetta.protocols.jd2.Job) → int¶: C++: protocols::jd2::Job::elapsed_time() const –> unsigned long

end_time(self: pyrosetta.rosetta.protocols.jd2.Job) → int¶: C++: protocols::jd2::Job::end_time() const –> unsigned long

end_timing(self: pyrosetta.rosetta.protocols.jd2.Job) → None¶: C++: protocols::jd2::Job::end_timing() –> void

get_pose(*args, **kwargs)¶

Overloaded function.

get_pose(self: pyrosetta.rosetta.protocols.jd2.Job) -> pyrosetta.rosetta.core.pose.Pose

return a COP to the input pose

C++: protocols::jd2::Job::get_pose() const –> class std::shared_ptr<const class core::pose::Pose>

get_pose(self: pyrosetta.rosetta.protocols.jd2.Job, : pyrosetta.rosetta.core.pose.Pose) -> None

in-place copy of input pose

C++: protocols::jd2::Job::get_pose(class core::pose::Pose &) const –> void

get_string_real_pairs(self: pyrosetta.rosetta.protocols.jd2.Job) → pyrosetta.rosetta.std.map_std_string_double¶: C++: protocols::jd2::Job::get_string_real_pairs() –> class std::map<std::string, double, struct std::less<std::string >, class std::allocator<struct std::pair<const std::string, double> > > &

get_string_string_pairs(self: pyrosetta.rosetta.protocols.jd2.Job) → pyrosetta.rosetta.std.map_std_string_std_string¶: C++: protocols::jd2::Job::get_string_string_pairs() –> class std::map<std::string, std::string, struct std::less<std::string >, class std::allocator<struct std::pair<const std::string, std::string > > > &

get_strings(self: pyrosetta.rosetta.protocols.jd2.Job) → pyrosetta.rosetta.std.list_std_string_t¶: C++: protocols::jd2::Job::get_strings() –> class std::list<std::string, class std::allocator<std::string > > &

inner_job(self: pyrosetta.rosetta.protocols.jd2.Job) → pyrosetta.rosetta.protocols.jd2.InnerJob¶

access to inner-job … use is discouraged - use sparingly!: — DO NOT use my_job->inner_job()->get_pose() INSTEAD use my_job->get_pose()

C++: protocols::jd2::Job::inner_job() const –> class std::shared_ptr<const class protocols::jd2::InnerJob>

inner_job_nonconst(self: pyrosetta.rosetta.protocols.jd2.Job) → pyrosetta.rosetta.protocols.jd2.InnerJob¶

nonconst access is intended only for the JobInputter to load poses into the InnerJob, and the Parser to add constraints, and the JobDistributor to delete completed inputs (recycle memory)

C++: protocols::jd2::Job::inner_job_nonconst() –> class std::shared_ptr<class protocols::jd2::InnerJob>

input_tag(self: pyrosetta.rosetta.protocols.jd2.Job) → str¶

return the input tag (a short string, generally)

C++: protocols::jd2::Job::input_tag() const –> const std::string &

nstruct_index(self: pyrosetta.rosetta.protocols.jd2.Job) → int¶: C++: protocols::jd2::Job::nstruct_index() const –> unsigned long

nstruct_max(self: pyrosetta.rosetta.protocols.jd2.Job) → int¶: C++: protocols::jd2::Job::nstruct_max() const –> unsigned long

set_bad(*args, **kwargs)¶

Overloaded function.

set_bad(self: pyrosetta.rosetta.protocols.jd2.Job) -> None
set_bad(self: pyrosetta.rosetta.protocols.jd2.Job, value: bool) -> None

C++: protocols::jd2::Job::set_bad(bool) –> void

set_can_be_deleted(*args, **kwargs)¶

Overloaded function.

set_can_be_deleted(self: pyrosetta.rosetta.protocols.jd2.Job) -> None
set_can_be_deleted(self: pyrosetta.rosetta.protocols.jd2.Job, value: bool) -> None

Set whether this job can be deleted to free up memory.

C++: protocols::jd2::Job::set_can_be_deleted(bool) –> void

set_completed(*args, **kwargs)¶

Overloaded function.

set_completed(self: pyrosetta.rosetta.protocols.jd2.Job) -> None
set_completed(self: pyrosetta.rosetta.protocols.jd2.Job, value: bool) -> None

C++: protocols::jd2::Job::set_completed(bool) –> void

set_status_prefix(self: pyrosetta.rosetta.protocols.jd2.Job, prefix: str) → None¶: C++: protocols::jd2::Job::set_status_prefix(std::string) –> void

show(self: pyrosetta.rosetta.protocols.jd2.Job, out: pyrosetta.rosetta.std.ostream) → None¶: C++: protocols::jd2::Job::show(std::ostream &) const –> void

start_time(self: pyrosetta.rosetta.protocols.jd2.Job) → int¶: C++: protocols::jd2::Job::start_time() const –> unsigned long

start_timing(self: pyrosetta.rosetta.protocols.jd2.Job) → None¶: C++: protocols::jd2::Job::start_timing() –> void

status_prefix(self: pyrosetta.rosetta.protocols.jd2.Job) → str¶: C++: protocols::jd2::Job::status_prefix() const –> const std::string &

timestamp(self: pyrosetta.rosetta.protocols.jd2.Job) → str¶: C++: protocols::jd2::Job::timestamp() const –> std::string

to_do(self: pyrosetta.rosetta.protocols.jd2.Job) → bool¶: C++: protocols::jd2::Job::to_do() const –> bool

class pyrosetta.rosetta.protocols.jd2.JobDistributor¶

Bases: pybind11_object

add_batch(*args, **kwargs)¶

Overloaded function.

add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str) -> None
add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str, id: int) -> None

add a new batch ( name will be interpreted as flag_file )

C++: protocols::jd2::JobDistributor::add_batch(const std::string &, unsigned long) –> void

assign(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobDistributor¶: C++: protocols::jd2::JobDistributor::operator=(const class protocols::jd2::JobDistributor &) –> class protocols::jd2::JobDistributor &

current_batch_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

what is the current batch number ? — refers to position in batches_

C++: protocols::jd2::JobDistributor::current_batch_id() const –> unsigned long

current_job(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → protocols::jd2::Job¶

Movers may ask their controlling job distributor for information about the current job.: They may also write information to this job for later output, though this use is now discouraged as the addition of the MultiplePoseMover now means that a single job may include several separate trajectories.

C++: protocols::jd2::JobDistributor::current_job() const –> class std::shared_ptr<class protocols::jd2::Job>

current_job_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

integer access - which job are we on?

C++: protocols::jd2::JobDistributor::current_job_id() const –> unsigned long

current_output_name(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

Movers may ask their controlling job distributor for the output name as defined by the Job and JobOutputter.

C++: protocols::jd2::JobDistributor::current_output_name() const –> std::string

get_current_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

what is the current batch ? — name refers to the flag-file used for this batch

C++: protocols::jd2::JobDistributor::get_current_batch() const –> std::string

static get_instance() → pyrosetta.rosetta.protocols.jd2.JobDistributor¶: C++: protocols::jd2::JobDistributor::get_instance() –> class protocols::jd2::JobDistributor *

go(*args, **kwargs)¶

Overloaded function.

go(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, mover: pyrosetta.rosetta.protocols.moves.Mover) -> None

This may be overridden by derived classes. Default implementation invokes go_main.

C++: protocols::jd2::JobDistributor::go(class std::shared_ptr<class protocols::moves::Mover>) –> void

go(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, mover: pyrosetta.rosetta.protocols.moves.Mover, jo: pyrosetta.rosetta.protocols.jd2.JobOutputter) -> None

invokes go, after setting JobOutputter

C++: protocols::jd2::JobDistributor::go(class std::shared_ptr<class protocols::moves::Mover>, class std::shared_ptr<class protocols::jd2::JobOutputter>) –> void

go(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, mover: pyrosetta.rosetta.protocols.moves.Mover, ji: pyrosetta.rosetta.protocols.jd2.JobInputter) -> None

invokes go, after setting JobInputter

C++: protocols::jd2::JobDistributor::go(class std::shared_ptr<class protocols::moves::Mover>, class std::shared_ptr<class protocols::jd2::JobInputter>) –> void

go(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, mover: pyrosetta.rosetta.protocols.moves.Mover, ji: pyrosetta.rosetta.protocols.jd2.JobInputter, jo: pyrosetta.rosetta.protocols.jd2.JobOutputter) -> None

invokes go, after setting JobInputter and JobOutputter

C++: protocols::jd2::JobDistributor::go(class std::shared_ptr<class protocols::moves::Mover>, class std::shared_ptr<class protocols::jd2::JobInputter>, class std::shared_ptr<class protocols::jd2::JobOutputter>) –> void

static has_been_instantiated() → bool¶

Has the job distributor been instantiated?

Returns true for yes and false for no.

Vikram K. Mulligan (vmullig.edu).

C++: protocols::jd2::JobDistributor::has_been_instantiated() –> bool

job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

JobInputter access

C++: protocols::jd2::JobDistributor::job_inputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

job_inputter_input_source(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

The input source for the current JobInputter.

C++: protocols::jd2::JobDistributor::job_inputter_input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::job_outputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

mpi_finalize(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, finalize: bool) → None¶

should the go() function call MPI_finalize()? It probably should, this is true by default.

C++: protocols::jd2::JobDistributor::mpi_finalize(bool) –> void

restart(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → None¶: C++: protocols::jd2::JobDistributor::restart() –> void

set_job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_inputter: pyrosetta.rosetta.protocols.jd2.JobInputter) → None¶

Set the JobInputter and reset the Job list – this is not something you want to do: after go() has been called, but before it has returned.

C++: protocols::jd2::JobDistributor::set_job_inputter(class std::shared_ptr<class protocols::jd2::JobInputter>) –> void

set_job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_outputter: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::set_job_outputter(const class std::shared_ptr<class protocols::jd2::JobOutputter> &) –> void

total_nr_jobs(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶: C++: protocols::jd2::JobDistributor::total_nr_jobs() const –> unsigned long

class pyrosetta.rosetta.protocols.jd2.JobDistributorFactory¶

Bases: pybind11_object

static create_job_distributor() → pyrosetta.rosetta.protocols.jd2.JobDistributor¶: C++: protocols::jd2::JobDistributorFactory::create_job_distributor() –> class protocols::jd2::JobDistributor *

static create_job_inputter() → pyrosetta.rosetta.protocols.jd2.JobInputter¶: C++: protocols::jd2::JobDistributorFactory::create_job_inputter() –> class std::shared_ptr<class protocols::jd2::JobInputter>

static create_job_outputter(*args, **kwargs)¶

Overloaded function.

create_job_outputter() -> pyrosetta.rosetta.protocols.jd2.JobOutputter

C++: protocols::jd2::JobDistributorFactory::create_job_outputter() –> class std::shared_ptr<class protocols::jd2::JobOutputter>

create_job_outputter(default_jobout: pyrosetta.rosetta.protocols.jd2.JobOutputter) -> pyrosetta.rosetta.protocols.jd2.JobOutputter

C++: protocols::jd2::JobDistributorFactory::create_job_outputter(class std::shared_ptr<class protocols::jd2::JobOutputter>) –> class std::shared_ptr<class protocols::jd2::JobOutputter>

static create_parser() → protocols::rosetta_scripts::RosettaScriptsParser¶: C++: protocols::jd2::JobDistributorFactory::create_parser() –> class std::shared_ptr<class protocols::rosetta_scripts::RosettaScriptsParser>

class pyrosetta.rosetta.protocols.jd2.JobInputter¶

Bases: pybind11_object

The %JobInputter class is responsible for - determining what jobs exist, and - taking a job object and returning the starting pose associated with that job.

NOTE: your JobInputter should order Job objects in the Jobs vector to have as few “transitions” between inputs as possible (group all Jobs of the same input next to each other). This improves efficiency of the “FAIL_BAD_INPUT” functionality. I said “should”, not “must” on purpose.

assign(self: pyrosetta.rosetta.protocols.jd2.JobInputter, : pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputter¶: C++: protocols::jd2::JobInputter::operator=(const class protocols::jd2::JobInputter &) –> class protocols::jd2::JobInputter &

fill_jobs(self: pyrosetta.rosetta.protocols.jd2.JobInputter, jobs: protocols::jd2::JobsContainer) → None¶

this function determines what jobs exist. This function neither knows nor: cares what jobs are already complete on disk/memory - it just figures out what ones should exist given the input. NOTE: your JobInputter should order Job objects in the Jobs vector to have as few “transitions” between inputs as possible (group all Jobs of the same input next to each other). This improves efficiency of the “FAIL_BAD_INPUT” functionality. Note I (Brave Sir Steven) said “should”, not “must”.

C++: protocols::jd2::JobInputter::fill_jobs(class protocols::jd2::JobsContainer &) –> void

get_self_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

Get self owning pointers.

C++: protocols::jd2::JobInputter::get_self_ptr() –> class std::shared_ptr<class protocols::jd2::JobInputter>

get_self_weak_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.std.weak_ptr_protocols_jd2_JobInputter_t¶

Get self weak pointers.

C++: protocols::jd2::JobInputter::get_self_weak_ptr() –> class std::weak_ptr<class protocols::jd2::JobInputter>

input_source(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

return the type of input source that the JobInputter is currently: using

C++: protocols::jd2::JobInputter::input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

static job_inputter_input_source_to_string(source: pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum) → str¶

call this with input_source() to get the input source of a: particular job inputter

C++: protocols::jd2::JobInputter::job_inputter_input_source_to_string(enum protocols::jd2::JobInputterInputSource::Enum) –> std::string

pose_from_job(self: pyrosetta.rosetta.protocols.jd2.JobInputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

this function is responsible for returning the starting pose to use for: the input job. The Job object (within its InnerJob) contains a PoseCOP. This function needs to either create a new Pose from the InnerJob Pose or, on first demand of a pose from that InnerJob, instantiate the pose, hand off a COP to the InnerJob, and fill the reference.

C++: protocols::jd2::JobInputter::pose_from_job(class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) –> void

update_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter, jobs: protocols::jd2::JobsContainer) → None¶

This function is only called by certain JobInputters to update the jobs list after it has already been created.

An example case would be the LargeNstructJobInputter, which uses this function to load additional jobs after the first N have started to come back.

C++: protocols::jd2::JobInputter::update_jobs_list(class std::shared_ptr<class protocols::jd2::JobsContainer>) –> void

updates_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → bool¶

Does this type of JobInputter update the jobs list?

False by default. Override this function in derived classes to make it true.

C++: protocols::jd2::JobInputter::updates_jobs_list() const –> bool

class pyrosetta.rosetta.protocols.jd2.JobInputterCreator¶

Bases: pybind11_object

Abstract base class for a JobInputter factory; the Creator class is responsible for creating a particular mover class.

assign(self: pyrosetta.rosetta.protocols.jd2.JobInputterCreator, : pyrosetta.rosetta.protocols.jd2.JobInputterCreator) → pyrosetta.rosetta.protocols.jd2.JobInputterCreator¶: C++: protocols::jd2::JobInputterCreator::operator=(const class protocols::jd2::JobInputterCreator &) –> class protocols::jd2::JobInputterCreator &

create_JobInputter(self: pyrosetta.rosetta.protocols.jd2.JobInputterCreator) → pyrosetta.rosetta.protocols.jd2.JobInputter¶: C++: protocols::jd2::JobInputterCreator::create_JobInputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.JobInputterCreator) → str¶: C++: protocols::jd2::JobInputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.JobInputterFactory¶

Bases: SingletonBase_protocols_jd2_JobInputterFactory_t

factory_register(self: pyrosetta.rosetta.protocols.jd2.JobInputterFactory, creator: pyrosetta.rosetta.protocols.jd2.JobInputterCreator) → None¶: C++: protocols::jd2::JobInputterFactory::factory_register(class std::shared_ptr<class protocols::jd2::JobInputterCreator>) –> void

static get_instance() → protocols::jd2::JobInputterFactory¶: C++: utility::SingletonBase<protocols::jd2::JobInputterFactory>::get_instance() –> class protocols::jd2::JobInputterFactory *

get_new_JobInputter(self: pyrosetta.rosetta.protocols.jd2.JobInputterFactory) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

return JobInputter defined by input parameters (contained in option system and #defines for MPI, etc)

C++: protocols::jd2::JobInputterFactory::get_new_JobInputter() –> class std::shared_ptr<class protocols::jd2::JobInputter>

class pyrosetta.rosetta.protocols.jd2.JobOutputter¶

Bases: pybind11_object

the JobOutputter class is responsible for dealing with output, as well as determining what jobs have already been output and what sort of name is associated with a job. Derived classes will be responsible for output such as PDBS, PDBS.tar.gz and silent files.

add_evaluation(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.PoseEvaluator) → None¶

////////////////////////////// evaluator interface ////////////////////////////////////////////

C++: protocols::jd2::JobOutputter::add_evaluation(class std::shared_ptr<class protocols::evaluation::PoseEvaluator>) –> void

call_output_observers(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

call all output_observers

C++: protocols::jd2::JobOutputter::call_output_observers(const class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) const –> void

clear_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶: C++: protocols::jd2::JobOutputter::clear_evaluators() –> void

evaluate(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, pss: pyrosetta.rosetta.core.io.silent.SilentStruct) → None¶: C++: protocols::jd2::JobOutputter::evaluate(class core::pose::Pose &, std::string, class core::io::silent::SilentStruct &) const –> void

evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator¶: C++: protocols::jd2::JobOutputter::evaluators() const –> class std::shared_ptr<const class protocols::evaluation::MetaPoseEvaluator>

file(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, job: protocols::jd2::Job, data: str) → None¶

this function takes a string and writes it to disk (separately from Tracer output).: use some sort of extention option system - default .dat? .data?

C++: protocols::jd2::JobOutputter::file(class std::shared_ptr<const class protocols::jd2::Job>, const std::string &) –> void

filename(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : protocols::jd2::Job) → str¶: C++: protocols::jd2::JobOutputter::filename(class std::shared_ptr<const class protocols::jd2::Job>) const –> std::string

final_pose(*args, **kwargs)¶

Overloaded function.

final_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose) -> None
final_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) -> None

this function outputs the final result of a job.

C++: protocols::jd2::JobOutputter::final_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &) –> void

flush(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

this function is meant to be redefined in child classes to allow for flushing of memory buffers.

Here’s the long version: The SilentFileJobOutputter wanted to buffer output, but needed to guaruntee that the output would be flushed at end of runtime. The original implementation was to A) bend over backward to ensure that the destructor was run (JobOutputter lives inside static JobDistributor, which was previously not destructed because it’s static) and B) flush the buffers in the destructor. This caused a problem because the buffer-flushing tried to use the Tracers, which had already been destructed…boom crash.

New solution: re-forbid use of destructors within the static JobDistributor system, and create a flush function to force this stuff out. So here it is:

C++: protocols::jd2::JobOutputter::flush() –> void

job_has_completed(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, job: protocols::jd2::Job) → bool¶

this function is not used for output, but it belongs here since it needs to check: the same output locations as the class normally writes to. This class checks wherever output goes to see if the job’s expected output already exists (on disk or whatever). This is the most basic form of checkpointing.

C++: protocols::jd2::JobOutputter::job_has_completed(class std::shared_ptr<const class protocols::jd2::Job>) –> bool

other_pose(*args, **kwargs)¶

Overloaded function.

other_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int, score_only: bool) -> None

this function is intended for saving mid-protocol poses; for example the final: centroid structure before the fullatom stage begins in a combined centroid / fullatom protocol.

C++: protocols::jd2::JobOutputter::other_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &, int, bool) –> void

output_name(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, job: protocols::jd2::Job) → str¶

this is the master function for determining the unique output identifier for a: job - should this be defined in the base class?

C++: protocols::jd2::JobOutputter::output_name(class std::shared_ptr<const class protocols::jd2::Job>) –> std::string

set_defaults(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶: C++: protocols::jd2::JobOutputter::set_defaults() –> void

set_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator) → None¶: C++: protocols::jd2::JobOutputter::set_evaluators(const class protocols::evaluation::MetaPoseEvaluator &) –> void

starting_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.core.pose.Pose) → None¶

optionally pass a starting (reference) pose to a JobOutputter for later comparison: purposes and/or as interface for initializing evaluators

C++: protocols::jd2::JobOutputter::starting_pose(const class core::pose::Pose &) –> void

class pyrosetta.rosetta.protocols.jd2.JobOutputterCreator¶

Bases: pybind11_object

Abstract base class for a JobOutputter factory; the Creator class is responsible for creating a particular mover class.

assign(self: pyrosetta.rosetta.protocols.jd2.JobOutputterCreator, : pyrosetta.rosetta.protocols.jd2.JobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.JobOutputterCreator¶: C++: protocols::jd2::JobOutputterCreator::operator=(const class protocols::jd2::JobOutputterCreator &) –> class protocols::jd2::JobOutputterCreator &

create_JobOutputter(self: pyrosetta.rosetta.protocols.jd2.JobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶: C++: protocols::jd2::JobOutputterCreator::create_JobOutputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.JobOutputterCreator) → str¶: C++: protocols::jd2::JobOutputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.JobOutputterFactory¶

Bases: SingletonBase_protocols_jd2_JobOutputterFactory_t

factory_register(self: pyrosetta.rosetta.protocols.jd2.JobOutputterFactory, creator: pyrosetta.rosetta.protocols.jd2.JobOutputterCreator) → None¶: C++: protocols::jd2::JobOutputterFactory::factory_register(class std::shared_ptr<class protocols::jd2::JobOutputterCreator>) –> void

static get_instance() → protocols::jd2::JobOutputterFactory¶: C++: utility::SingletonBase<protocols::jd2::JobOutputterFactory>::get_instance() –> class protocols::jd2::JobOutputterFactory *

get_new_JobOutputter(*args, **kwargs)¶

Overloaded function.

get_new_JobOutputter(self: pyrosetta.rosetta.protocols.jd2.JobOutputterFactory) -> pyrosetta.rosetta.protocols.jd2.JobOutputter

return JobOutputter defined by output parameters (contained in option system and #defines for MPI, etc)

C++: protocols::jd2::JobOutputterFactory::get_new_JobOutputter() –> class std::shared_ptr<class protocols::jd2::JobOutputter>

get_new_JobOutputter(self: pyrosetta.rosetta.protocols.jd2.JobOutputterFactory, default_jobout: pyrosetta.rosetta.protocols.jd2.JobOutputter) -> pyrosetta.rosetta.protocols.jd2.JobOutputter

return JobOutputter defined by output parameters (contained in option system and #defines for MPI, etc). The difference is that if the option system, etc, says nothing about output (which as of this writing defaults to PDBJobOutputter), this function leaves the input Outputter unchanged. This allows overriding the default outputter choice in your executable (without abusing the mutability of the options system)

C++: protocols::jd2::JobOutputterFactory::get_new_JobOutputter(class std::shared_ptr<class protocols::jd2::JobOutputter>) –> class std::shared_ptr<class protocols::jd2::JobOutputter>

class pyrosetta.rosetta.protocols.jd2.JobOutputterObserver¶

Bases: pybind11_object

add_values_to_job(self: pyrosetta.rosetta.protocols.jd2.JobOutputterObserver, pose: pyrosetta.rosetta.core.pose.Pose, : protocols::jd2::Job) → None¶: C++: protocols::jd2::JobOutputterObserver::add_values_to_job(const class core::pose::Pose &, class protocols::jd2::Job &) const –> void

assign(self: pyrosetta.rosetta.protocols.jd2.JobOutputterObserver, : pyrosetta.rosetta.protocols.jd2.JobOutputterObserver) → pyrosetta.rosetta.protocols.jd2.JobOutputterObserver¶: C++: protocols::jd2::JobOutputterObserver::operator=(const class protocols::jd2::JobOutputterObserver &) –> class protocols::jd2::JobOutputterObserver &

class pyrosetta.rosetta.protocols.jd2.JobsContainer¶

Bases: pybind11_object

The JobsContainer class contains a list of JobsOPs. It permits the list to be versatile – for example, if one wishes to load only a subset of jobs into memory at any given time.

assign(self: pyrosetta.rosetta.protocols.jd2.JobsContainer, : pyrosetta.rosetta.protocols.jd2.JobsContainer) → pyrosetta.rosetta.protocols.jd2.JobsContainer¶: C++: protocols::jd2::JobsContainer::operator=(const class protocols::jd2::JobsContainer &) –> class protocols::jd2::JobsContainer &

back(self: pyrosetta.rosetta.protocols.jd2.JobsContainer) → protocols::jd2::Job¶

Access the last element.

C++: protocols::jd2::JobsContainer::back() –> class std::shared_ptr<class protocols::jd2::Job>

can_be_deleted(self: pyrosetta.rosetta.protocols.jd2.JobsContainer, index: int) → bool¶

Can the job with the given index be deleted?

C++: protocols::jd2::JobsContainer::can_be_deleted(const unsigned long) const –> bool

clear(self: pyrosetta.rosetta.protocols.jd2.JobsContainer) → None¶

Clear the jobs list

C++: protocols::jd2::JobsContainer::clear() –> void

erase(self: pyrosetta.rosetta.protocols.jd2.JobsContainer, index: int) → None¶

Erase an element in the jobs list

C++: protocols::jd2::JobsContainer::erase(const unsigned long) –> void

force_job_purging(self: pyrosetta.rosetta.protocols.jd2.JobsContainer) → bool¶

Get whether or not this JobsContainer forces job purging when higher-numbered jobs are requested.

If true, and if a job inputter is used that limits the number of jobs in memory at any given time, then when a higher job index is requested than exists in memory, the JobsContainer will force job purging until that job exists in memory. If false (the default), then only deletable jobs will be purged, and the job inputter can attempt to add jobs up to the requested job (which might fail, if the requested job’s number is too high).

C++: protocols::jd2::JobsContainer::force_job_purging() const –> bool

get_loaded_job_indices(self: pyrosetta.rosetta.protocols.jd2.JobsContainer, output: pyrosetta.rosetta.utility.vector1_unsigned_long) → None¶

Get a list of job indices currently in memory.

The output vector is cleared and populated with the current job indices in memory.

C++: protocols::jd2::JobsContainer::get_loaded_job_indices(class utility::vector1<unsigned long, class std::allocator<unsigned long> > &) const –> void

get_self_ptr(self: pyrosetta.rosetta.protocols.jd2.JobsContainer) → pyrosetta.rosetta.protocols.jd2.JobsContainer¶

Get self owning pointers.

C++: protocols::jd2::JobsContainer::get_self_ptr() –> class std::shared_ptr<class protocols::jd2::JobsContainer>

has_job(self: pyrosetta.rosetta.protocols.jd2.JobsContainer, index: int) → bool¶

Does the job with the given index exist in the currently-loaded list of jobs?

C++: protocols::jd2::JobsContainer::has_job(const unsigned long) const –> bool

highest_job_index(self: pyrosetta.rosetta.protocols.jd2.JobsContainer) → int¶

Return the index of the highest job currently loaded in memory.

C++: protocols::jd2::JobsContainer::highest_job_index() const –> unsigned long

push_back(self: pyrosetta.rosetta.protocols.jd2.JobsContainer, new_job: protocols::jd2::Job) → None¶

Add a job to the list of jobs.

C++: protocols::jd2::JobsContainer::push_back(class std::shared_ptr<class protocols::jd2::Job>) –> void

set_all_current_jobs_as_deletable(self: pyrosetta.rosetta.protocols.jd2.JobsContainer) → None¶

Mark all jobs currently in memory as deletable.

This will result in all jobs being purged the next time a higher-index job is requeted.

C++: protocols::jd2::JobsContainer::set_all_current_jobs_as_deletable() –> void

set_force_job_purging(*args, **kwargs)¶

Overloaded function.

set_force_job_purging(self: pyrosetta.rosetta.protocols.jd2.JobsContainer) -> None
set_force_job_purging(self: pyrosetta.rosetta.protocols.jd2.JobsContainer, val: bool) -> None

Set whether or not this JobsContainer forces job purging when higher-numbered jobs are requested.

If true, and if a job inputter is used that limits the number of jobs in memory at any given time, then when a higher job index is requested than exists in memory, the JobsContainer will force job purging until that job exists in memory. If false (the default), then only deletable jobs will be purged, and the job inputter can attempt to add jobs up to the requested job (which might fail, if the requested job’s number is too high).

C++: protocols::jd2::JobsContainer::set_force_job_purging(const bool) –> void

set_job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobsContainer, jobinputter: pyrosetta.rosetta.protocols.jd2.JobInputter) → None¶

Set the job inputter.

Needed if the job list is to be updated by the job inputter.

C++: protocols::jd2::JobsContainer::set_job_inputter(class std::shared_ptr<class protocols::jd2::JobInputter>) –> void

set_total_jobs(self: pyrosetta.rosetta.protocols.jd2.JobsContainer, total_jobs: int) → None¶

Set the total number of jobs.

This overrides whatever the length of the joblist_ is.

C++: protocols::jd2::JobsContainer::set_total_jobs(const unsigned long) –> void

shuffle(self: pyrosetta.rosetta.protocols.jd2.JobsContainer) → None¶

Randomize the order of elements (the map keys)

C++: protocols::jd2::JobsContainer::shuffle() –> void

size(self: pyrosetta.rosetta.protocols.jd2.JobsContainer) → int¶

Get the total number of jobs.

Might not be the number in the joblist_ map, if we’re only holding a subset in memory at any given time.

C++: protocols::jd2::JobsContainer::size() const –> unsigned long

class pyrosetta.rosetta.protocols.jd2.LargeNstructJobInputter¶

Bases: JobInputter

This is an implementation of JobInputter for cases where it’s not possible to list all jobs at once.

assign(self: pyrosetta.rosetta.protocols.jd2.LargeNstructJobInputter, : pyrosetta.rosetta.protocols.jd2.LargeNstructJobInputter) → pyrosetta.rosetta.protocols.jd2.LargeNstructJobInputter¶: C++: protocols::jd2::LargeNstructJobInputter::operator=(const class protocols::jd2::LargeNstructJobInputter &) –> class protocols::jd2::LargeNstructJobInputter &

fill_jobs(self: pyrosetta.rosetta.protocols.jd2.LargeNstructJobInputter, jobs: pyrosetta.rosetta.protocols.jd2.JobsContainer) → None¶

This function determines what jobs exist.

Unlike the GenericJobInputter, this version only ever has a subset of total jobs in

memory at any given time.

C++: protocols::jd2::LargeNstructJobInputter::fill_jobs(class protocols::jd2::JobsContainer &) –> void

get_self_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

Get self owning pointers.

C++: protocols::jd2::JobInputter::get_self_ptr() –> class std::shared_ptr<class protocols::jd2::JobInputter>

get_self_weak_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.std.weak_ptr_protocols_jd2_JobInputter_t¶

Get self weak pointers.

C++: protocols::jd2::JobInputter::get_self_weak_ptr() –> class std::weak_ptr<class protocols::jd2::JobInputter>

input_source(self: pyrosetta.rosetta.protocols.jd2.LargeNstructJobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

Return the type of input source that the LargeNstructJobInputter is currently: using.

Always POSE.

C++: protocols::jd2::LargeNstructJobInputter::input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

static job_inputter_input_source_to_string(source: pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum) → str¶

call this with input_source() to get the input source of a: particular job inputter

C++: protocols::jd2::JobInputter::job_inputter_input_source_to_string(enum protocols::jd2::JobInputterInputSource::Enum) –> std::string

pose_from_job(self: pyrosetta.rosetta.protocols.jd2.LargeNstructJobInputter, pose: pyrosetta.rosetta.core.pose.Pose, job: pyrosetta.rosetta.protocols.jd2.Job) → None¶

this function is responsible for filling the pose reference with: the pose indicated by the job. The Job object (within its InnerJob) contains a PoseCOP. This function needs to either fill the pose reference from the InnerJob or, on first demand of a pose from that InnerJob, instantiate the pose, hand off a COP to the InnerJob, and fill the reference.

C++: protocols::jd2::LargeNstructJobInputter::pose_from_job(class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) –> void

update_jobs_list(self: pyrosetta.rosetta.protocols.jd2.LargeNstructJobInputter, jobs: pyrosetta.rosetta.protocols.jd2.JobsContainer) → None¶

This function is only called by certain JobInputters to update the jobs list after it has already been created.

An example case would be the LargeNstructJobInputter, which uses this function to load additional jobs after the first N have started to come back.

C++: protocols::jd2::LargeNstructJobInputter::update_jobs_list(class std::shared_ptr<class protocols::jd2::JobsContainer>) –> void

updates_jobs_list(self: pyrosetta.rosetta.protocols.jd2.LargeNstructJobInputter) → bool¶

Does this type of JobInputter update the jobs list?

False by default. Override this function in derived classes to make it true. The LargeNstructJobInputter overrides this, and returns true.

C++: protocols::jd2::LargeNstructJobInputter::updates_jobs_list() const –> bool

class pyrosetta.rosetta.protocols.jd2.LargeNstructJobInputterCreator¶

Bases: JobInputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.LargeNstructJobInputterCreator, : pyrosetta.rosetta.protocols.jd2.LargeNstructJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.LargeNstructJobInputterCreator¶: C++: protocols::jd2::LargeNstructJobInputterCreator::operator=(const class protocols::jd2::LargeNstructJobInputterCreator &) –> class protocols::jd2::LargeNstructJobInputterCreator &

create_JobInputter(self: pyrosetta.rosetta.protocols.jd2.LargeNstructJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.JobInputter¶: C++: protocols::jd2::LargeNstructJobInputterCreator::create_JobInputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.LargeNstructJobInputterCreator) → str¶: C++: protocols::jd2::LargeNstructJobInputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.LazySilentFileJobInputter¶

Bases: JobInputter

assign(self: pyrosetta.rosetta.protocols.jd2.LazySilentFileJobInputter, : pyrosetta.rosetta.protocols.jd2.LazySilentFileJobInputter) → pyrosetta.rosetta.protocols.jd2.LazySilentFileJobInputter¶: C++: protocols::jd2::LazySilentFileJobInputter::operator=(const class protocols::jd2::LazySilentFileJobInputter &) –> class protocols::jd2::LazySilentFileJobInputter &

fill_jobs(self: pyrosetta.rosetta.protocols.jd2.LazySilentFileJobInputter, jobs: pyrosetta.rosetta.protocols.jd2.JobsContainer) → None¶: C++: protocols::jd2::LazySilentFileJobInputter::fill_jobs(class protocols::jd2::JobsContainer &) –> void

get_self_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

Get self owning pointers.

C++: protocols::jd2::JobInputter::get_self_ptr() –> class std::shared_ptr<class protocols::jd2::JobInputter>

get_self_weak_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.std.weak_ptr_protocols_jd2_JobInputter_t¶

Get self weak pointers.

C++: protocols::jd2::JobInputter::get_self_weak_ptr() –> class std::weak_ptr<class protocols::jd2::JobInputter>

input_source(self: pyrosetta.rosetta.protocols.jd2.LazySilentFileJobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶: C++: protocols::jd2::LazySilentFileJobInputter::input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

static job_inputter_input_source_to_string(source: pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum) → str¶

call this with input_source() to get the input source of a: particular job inputter

C++: protocols::jd2::JobInputter::job_inputter_input_source_to_string(enum protocols::jd2::JobInputterInputSource::Enum) –> std::string

pose_from_job(self: pyrosetta.rosetta.protocols.jd2.LazySilentFileJobInputter, pose: pyrosetta.rosetta.core.pose.Pose, job: pyrosetta.rosetta.protocols.jd2.Job) → None¶: C++: protocols::jd2::LazySilentFileJobInputter::pose_from_job(class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) –> void

silent_file_data(self: pyrosetta.rosetta.protocols.jd2.LazySilentFileJobInputter) → pyrosetta.rosetta.core.io.silent.SilentFileData¶: C++: protocols::jd2::LazySilentFileJobInputter::silent_file_data() const –> const class core::io::silent::SilentFileData &

struct_from_job(self: pyrosetta.rosetta.protocols.jd2.LazySilentFileJobInputter, job: pyrosetta.rosetta.protocols.jd2.Job) → pyrosetta.rosetta.core.io.silent.SilentStruct¶: C++: protocols::jd2::LazySilentFileJobInputter::struct_from_job(class std::shared_ptr<class protocols::jd2::Job>) –> const class core::io::silent::SilentStruct &

update_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter, jobs: protocols::jd2::JobsContainer) → None¶

This function is only called by certain JobInputters to update the jobs list after it has already been created.

An example case would be the LargeNstructJobInputter, which uses this function to load additional jobs after the first N have started to come back.

C++: protocols::jd2::JobInputter::update_jobs_list(class std::shared_ptr<class protocols::jd2::JobsContainer>) –> void

updates_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → bool¶

Does this type of JobInputter update the jobs list?

False by default. Override this function in derived classes to make it true.

C++: protocols::jd2::JobInputter::updates_jobs_list() const –> bool

class pyrosetta.rosetta.protocols.jd2.LazySilentFileJobInputterCreator¶

Bases: JobInputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.LazySilentFileJobInputterCreator, : pyrosetta.rosetta.protocols.jd2.LazySilentFileJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.LazySilentFileJobInputterCreator¶: C++: protocols::jd2::LazySilentFileJobInputterCreator::operator=(const class protocols::jd2::LazySilentFileJobInputterCreator &) –> class protocols::jd2::LazySilentFileJobInputterCreator &

create_JobInputter(self: pyrosetta.rosetta.protocols.jd2.LazySilentFileJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.JobInputter¶: C++: protocols::jd2::LazySilentFileJobInputterCreator::create_JobInputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.LazySilentFileJobInputterCreator) → str¶: C++: protocols::jd2::LazySilentFileJobInputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.MPIFileBufJobDistributor¶

Bases: JobDistributor

This JobDistributor is intended for machines where you have a large number of processors. two dedicated processes are used to handle JobDistribution and File-IO. all other processes (higher rank ) are used for computation. the file_buf_rank_ process runs the MpiFileBuffer which is at the receiving end of all ozstream output that is rerouted via MPI from the slave nodes. This means all slaves write to the same file without FileSystem congestion and interlacing in the file – IO is handled from a single dedicated process The other dedicated process (master_rank) runs the actual JobDistributor and is only used to distribute jobs to slaves and receive their notification of successful or failed execution in case you have only a small number of processors you can put say 10 MPI processes on 8 processors to get optimal CPU usage.

add_batch(*args, **kwargs)¶

Overloaded function.

add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str) -> None
add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str, id: int) -> None

add a new batch ( name will be interpreted as flag_file )

C++: protocols::jd2::JobDistributor::add_batch(const std::string &, unsigned long) –> void

assign(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobDistributor¶: C++: protocols::jd2::JobDistributor::operator=(const class protocols::jd2::JobDistributor &) –> class protocols::jd2::JobDistributor &

current_batch_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

what is the current batch number ? — refers to position in batches_

C++: protocols::jd2::JobDistributor::current_batch_id() const –> unsigned long

current_job(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → protocols::jd2::Job¶

Movers may ask their controlling job distributor for information about the current job.: They may also write information to this job for later output, though this use is now discouraged as the addition of the MultiplePoseMover now means that a single job may include several separate trajectories.

C++: protocols::jd2::JobDistributor::current_job() const –> class std::shared_ptr<class protocols::jd2::Job>

current_job_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

integer access - which job are we on?

C++: protocols::jd2::JobDistributor::current_job_id() const –> unsigned long

current_output_name(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

Movers may ask their controlling job distributor for the output name as defined by the Job and JobOutputter.

C++: protocols::jd2::JobDistributor::current_output_name() const –> std::string

get_current_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

what is the current batch ? — name refers to the flag-file used for this batch

C++: protocols::jd2::JobDistributor::get_current_batch() const –> std::string

static get_instance() → pyrosetta.rosetta.protocols.jd2.JobDistributor¶: C++: protocols::jd2::JobDistributor::get_instance() –> class protocols::jd2::JobDistributor *

get_new_job_id(self: pyrosetta.rosetta.protocols.jd2.MPIFileBufJobDistributor) → int¶

dummy for master/slave version

C++: protocols::jd2::MPIFileBufJobDistributor::get_new_job_id() –> unsigned long

go(self: pyrosetta.rosetta.protocols.jd2.MPIFileBufJobDistributor, mover: pyrosetta.rosetta.protocols.moves.Mover) → None¶

dummy for master/slave version

C++: protocols::jd2::MPIFileBufJobDistributor::go(class std::shared_ptr<class protocols::moves::Mover>) –> void

static has_been_instantiated() → bool¶

Has the job distributor been instantiated?

Returns true for yes and false for no.

Vikram K. Mulligan (vmullig.edu).

C++: protocols::jd2::JobDistributor::has_been_instantiated() –> bool

increment_client_rank(self: pyrosetta.rosetta.protocols.jd2.MPIFileBufJobDistributor) → int¶: C++: protocols::jd2::MPIFileBufJobDistributor::increment_client_rank() –> unsigned long

job_failed(self: pyrosetta.rosetta.protocols.jd2.MPIFileBufJobDistributor, pose: pyrosetta.rosetta.core.pose.Pose, will_retry: bool) → None¶: C++: protocols::jd2::MPIFileBufJobDistributor::job_failed(class core::pose::Pose &, bool) –> void

job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

JobInputter access

C++: protocols::jd2::JobDistributor::job_inputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

job_inputter_input_source(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

The input source for the current JobInputter.

C++: protocols::jd2::JobDistributor::job_inputter_input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::job_outputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

job_succeeded(self: pyrosetta.rosetta.protocols.jd2.MPIFileBufJobDistributor, pose: pyrosetta.rosetta.core.pose.Pose, runtime: float, tag: str) → None¶

dummy for master/slave version

C++: protocols::jd2::MPIFileBufJobDistributor::job_succeeded(class core::pose::Pose &, double, const std::string &) –> void

mark_current_job_id_for_repetition(self: pyrosetta.rosetta.protocols.jd2.MPIFileBufJobDistributor) → None¶

dummy for master/slave version

C++: protocols::jd2::MPIFileBufJobDistributor::mark_current_job_id_for_repetition() –> void

min_client_rank(self: pyrosetta.rosetta.protocols.jd2.MPIFileBufJobDistributor) → int¶

return rank of first worker process (there might be more dedicated processes, e.g., ArchiveManager…)

C++: protocols::jd2::MPIFileBufJobDistributor::min_client_rank() const –> unsigned long

mpi_finalize(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, finalize: bool) → None¶

should the go() function call MPI_finalize()? It probably should, this is true by default.

C++: protocols::jd2::JobDistributor::mpi_finalize(bool) –> void

remove_bad_inputs_from_job_list(self: pyrosetta.rosetta.protocols.jd2.MPIFileBufJobDistributor) → None¶

dummy for master/slave version

C++: protocols::jd2::MPIFileBufJobDistributor::remove_bad_inputs_from_job_list() –> void

restart(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → None¶: C++: protocols::jd2::JobDistributor::restart() –> void

set_job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_inputter: pyrosetta.rosetta.protocols.jd2.JobInputter) → None¶

Set the JobInputter and reset the Job list – this is not something you want to do: after go() has been called, but before it has returned.

C++: protocols::jd2::JobDistributor::set_job_inputter(class std::shared_ptr<class protocols::jd2::JobInputter>) –> void

set_job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_outputter: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::set_job_outputter(const class std::shared_ptr<class protocols::jd2::JobOutputter> &) –> void

total_nr_jobs(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶: C++: protocols::jd2::JobDistributor::total_nr_jobs() const –> unsigned long

class pyrosetta.rosetta.protocols.jd2.MPIMultiCommJobDistributor¶

Bases: MPIFileBufJobDistributor

This JobDistributor is intended for JD2 controlled runs of multiple parallel simulations that use multiple replicas: e.g., N trajectories of M replicas on N*M+2 processes. (2 processes for central JD2 and MPIFileBuf ) derived from MPIFileBufJobDistributor: two dedicated processes are used to handle JobDistribution and File-IO. all other processes (higher rank ) are used for computation.

add_batch(*args, **kwargs)¶

Overloaded function.

add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str) -> None
add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str, id: int) -> None

add a new batch ( name will be interpreted as flag_file )

C++: protocols::jd2::JobDistributor::add_batch(const std::string &, unsigned long) –> void

assign(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobDistributor¶: C++: protocols::jd2::JobDistributor::operator=(const class protocols::jd2::JobDistributor &) –> class protocols::jd2::JobDistributor &

current_batch_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

what is the current batch number ? — refers to position in batches_

C++: protocols::jd2::JobDistributor::current_batch_id() const –> unsigned long

current_job(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → protocols::jd2::Job¶

Movers may ask their controlling job distributor for information about the current job.: They may also write information to this job for later output, though this use is now discouraged as the addition of the MultiplePoseMover now means that a single job may include several separate trajectories.

C++: protocols::jd2::JobDistributor::current_job() const –> class std::shared_ptr<class protocols::jd2::Job>

current_job_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

integer access - which job are we on?

C++: protocols::jd2::JobDistributor::current_job_id() const –> unsigned long

current_output_name(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

Movers may ask their controlling job distributor for the output name as defined by the Job and JobOutputter.

C++: protocols::jd2::JobDistributor::current_output_name() const –> std::string

get_current_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

what is the current batch ? — name refers to the flag-file used for this batch

C++: protocols::jd2::JobDistributor::get_current_batch() const –> std::string

static get_instance() → pyrosetta.rosetta.protocols.jd2.JobDistributor¶: C++: protocols::jd2::JobDistributor::get_instance() –> class protocols::jd2::JobDistributor *

get_new_job_id(self: pyrosetta.rosetta.protocols.jd2.MPIMultiCommJobDistributor) → int¶

dummy for master/slave version

C++: protocols::jd2::MPIMultiCommJobDistributor::get_new_job_id() –> unsigned long

go(self: pyrosetta.rosetta.protocols.jd2.MPIFileBufJobDistributor, mover: pyrosetta.rosetta.protocols.moves.Mover) → None¶

dummy for master/slave version

C++: protocols::jd2::MPIFileBufJobDistributor::go(class std::shared_ptr<class protocols::moves::Mover>) –> void

static has_been_instantiated() → bool¶

Has the job distributor been instantiated?

Returns true for yes and false for no.

Vikram K. Mulligan (vmullig.edu).

C++: protocols::jd2::JobDistributor::has_been_instantiated() –> bool

increment_client_rank(self: pyrosetta.rosetta.protocols.jd2.MPIFileBufJobDistributor) → int¶: C++: protocols::jd2::MPIFileBufJobDistributor::increment_client_rank() –> unsigned long

job_failed(self: pyrosetta.rosetta.protocols.jd2.MPIMultiCommJobDistributor, pose: pyrosetta.rosetta.core.pose.Pose, : bool) → None¶

overloaded to suppress message from higher-rank replicas

C++: protocols::jd2::MPIMultiCommJobDistributor::job_failed(class core::pose::Pose &, bool) –> void

job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

JobInputter access

C++: protocols::jd2::JobDistributor::job_inputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

job_inputter_input_source(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

The input source for the current JobInputter.

C++: protocols::jd2::JobDistributor::job_inputter_input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::job_outputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

job_succeeded(self: pyrosetta.rosetta.protocols.jd2.MPIMultiCommJobDistributor, pose: pyrosetta.rosetta.core.pose.Pose, run_timei: float, tag: str) → None¶

overloaded to suppress message from higher-rank replicas

C++: protocols::jd2::MPIMultiCommJobDistributor::job_succeeded(class core::pose::Pose &, double, const std::string &) –> void

mark_current_job_id_for_repetition(self: pyrosetta.rosetta.protocols.jd2.MPIFileBufJobDistributor) → None¶

dummy for master/slave version

C++: protocols::jd2::MPIFileBufJobDistributor::mark_current_job_id_for_repetition() –> void

min_client_rank(self: pyrosetta.rosetta.protocols.jd2.MPIFileBufJobDistributor) → int¶

return rank of first worker process (there might be more dedicated processes, e.g., ArchiveManager…)

C++: protocols::jd2::MPIFileBufJobDistributor::min_client_rank() const –> unsigned long

mpi_finalize(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, finalize: bool) → None¶

should the go() function call MPI_finalize()? It probably should, this is true by default.

C++: protocols::jd2::JobDistributor::mpi_finalize(bool) –> void

remove_bad_inputs_from_job_list(self: pyrosetta.rosetta.protocols.jd2.MPIFileBufJobDistributor) → None¶

dummy for master/slave version

C++: protocols::jd2::MPIFileBufJobDistributor::remove_bad_inputs_from_job_list() –> void

restart(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → None¶: C++: protocols::jd2::JobDistributor::restart() –> void

set_job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_inputter: pyrosetta.rosetta.protocols.jd2.JobInputter) → None¶

Set the JobInputter and reset the Job list – this is not something you want to do: after go() has been called, but before it has returned.

C++: protocols::jd2::JobDistributor::set_job_inputter(class std::shared_ptr<class protocols::jd2::JobInputter>) –> void

set_job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_outputter: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::set_job_outputter(const class std::shared_ptr<class protocols::jd2::JobOutputter> &) –> void

sub_rank(self: pyrosetta.rosetta.protocols.jd2.MPIMultiCommJobDistributor) → int¶: C++: protocols::jd2::MPIMultiCommJobDistributor::sub_rank() –> unsigned long

total_nr_jobs(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶: C++: protocols::jd2::JobDistributor::total_nr_jobs() const –> unsigned long

class pyrosetta.rosetta.protocols.jd2.MPIWorkPartitionJobDistributor¶

Bases: JobDistributor

This job distributor is meant for running jobs where the number of jobs is equal to the number of processors (or, similarly, the jobs % processors calculation is very close to the number of processors and NOT a small number). It will blindly divide up jobs across processors and then start running them; it will NOT attempt load-balancing by giving more jobs to the processors that finished their original jobs. This is intended for use on smaller numbers of processors, and/or where the jobs are known to be equal in runtime. (The WorkPool implementation is meant for when runtimes are uncertain, or you have many many processors). It does not “waste” a processor as a master node, instead all processors run jobs.

add_batch(*args, **kwargs)¶

Overloaded function.

add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str) -> None
add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str, id: int) -> None

add a new batch ( name will be interpreted as flag_file )

C++: protocols::jd2::JobDistributor::add_batch(const std::string &, unsigned long) –> void

assign(self: pyrosetta.rosetta.protocols.jd2.MPIWorkPartitionJobDistributor, : pyrosetta.rosetta.protocols.jd2.MPIWorkPartitionJobDistributor) → pyrosetta.rosetta.protocols.jd2.MPIWorkPartitionJobDistributor¶: C++: protocols::jd2::MPIWorkPartitionJobDistributor::operator=(const class protocols::jd2::MPIWorkPartitionJobDistributor &) –> class protocols::jd2::MPIWorkPartitionJobDistributor &

current_batch_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

what is the current batch number ? — refers to position in batches_

C++: protocols::jd2::JobDistributor::current_batch_id() const –> unsigned long

current_job(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → protocols::jd2::Job¶

Movers may ask their controlling job distributor for information about the current job.: They may also write information to this job for later output, though this use is now discouraged as the addition of the MultiplePoseMover now means that a single job may include several separate trajectories.

C++: protocols::jd2::JobDistributor::current_job() const –> class std::shared_ptr<class protocols::jd2::Job>

current_job_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

integer access - which job are we on?

C++: protocols::jd2::JobDistributor::current_job_id() const –> unsigned long

current_output_name(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

Movers may ask their controlling job distributor for the output name as defined by the Job and JobOutputter.

C++: protocols::jd2::JobDistributor::current_output_name() const –> std::string

get_current_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

what is the current batch ? — name refers to the flag-file used for this batch

C++: protocols::jd2::JobDistributor::get_current_batch() const –> std::string

static get_instance() → pyrosetta.rosetta.protocols.jd2.JobDistributor¶: C++: protocols::jd2::JobDistributor::get_instance() –> class protocols::jd2::JobDistributor *

get_new_job_id(self: pyrosetta.rosetta.protocols.jd2.MPIWorkPartitionJobDistributor) → int¶: C++: protocols::jd2::MPIWorkPartitionJobDistributor::get_new_job_id() –> unsigned long

go(self: pyrosetta.rosetta.protocols.jd2.MPIWorkPartitionJobDistributor, mover: pyrosetta.rosetta.protocols.moves.Mover) → None¶: C++: protocols::jd2::MPIWorkPartitionJobDistributor::go(class std::shared_ptr<class protocols::moves::Mover>) –> void

static has_been_instantiated() → bool¶

Has the job distributor been instantiated?

Returns true for yes and false for no.

Vikram K. Mulligan (vmullig.edu).

C++: protocols::jd2::JobDistributor::has_been_instantiated() –> bool

job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

JobInputter access

C++: protocols::jd2::JobDistributor::job_inputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

job_inputter_input_source(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

The input source for the current JobInputter.

C++: protocols::jd2::JobDistributor::job_inputter_input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::job_outputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

mark_current_job_id_for_repetition(self: pyrosetta.rosetta.protocols.jd2.MPIWorkPartitionJobDistributor) → None¶: C++: protocols::jd2::MPIWorkPartitionJobDistributor::mark_current_job_id_for_repetition() –> void

mpi_finalize(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, finalize: bool) → None¶

should the go() function call MPI_finalize()? It probably should, this is true by default.

C++: protocols::jd2::JobDistributor::mpi_finalize(bool) –> void

remove_bad_inputs_from_job_list(self: pyrosetta.rosetta.protocols.jd2.MPIWorkPartitionJobDistributor) → None¶: C++: protocols::jd2::MPIWorkPartitionJobDistributor::remove_bad_inputs_from_job_list() –> void

restart(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → None¶: C++: protocols::jd2::JobDistributor::restart() –> void

set_job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_inputter: pyrosetta.rosetta.protocols.jd2.JobInputter) → None¶

Set the JobInputter and reset the Job list – this is not something you want to do: after go() has been called, but before it has returned.

C++: protocols::jd2::JobDistributor::set_job_inputter(class std::shared_ptr<class protocols::jd2::JobInputter>) –> void

set_job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_outputter: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::set_job_outputter(const class std::shared_ptr<class protocols::jd2::JobOutputter> &) –> void

total_nr_jobs(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶: C++: protocols::jd2::JobDistributor::total_nr_jobs() const –> unsigned long

class pyrosetta.rosetta.protocols.jd2.MPIWorkPoolJobDistributor¶

Bases: JobDistributor

This job distributor is meant for running jobs where the machine you are using has a large number of processors, the number of jobs is much greater than the number of processors, or the runtimes of the individual jobs could vary greatly. It dedicates the head node (whichever processor gets processor rank #0) to handling job requests from the slave nodes (all nonzero ranks). Unlike the MPIWorkPartitionJobDistributor, this JD will not work at all without MPI and the implementations of all but the interface functions have been put inside of ifdef directives. Generally each function has a master and slave version, and the interface functions call one or the other depending on processor rank.

add_batch(*args, **kwargs)¶

Overloaded function.

add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str) -> None
add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str, id: int) -> None

add a new batch ( name will be interpreted as flag_file )

C++: protocols::jd2::JobDistributor::add_batch(const std::string &, unsigned long) –> void

assign(self: pyrosetta.rosetta.protocols.jd2.MPIWorkPoolJobDistributor, : pyrosetta.rosetta.protocols.jd2.MPIWorkPoolJobDistributor) → pyrosetta.rosetta.protocols.jd2.MPIWorkPoolJobDistributor¶: C++: protocols::jd2::MPIWorkPoolJobDistributor::operator=(const class protocols::jd2::MPIWorkPoolJobDistributor &) –> class protocols::jd2::MPIWorkPoolJobDistributor &

current_batch_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

what is the current batch number ? — refers to position in batches_

C++: protocols::jd2::JobDistributor::current_batch_id() const –> unsigned long

current_job(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → protocols::jd2::Job¶

Movers may ask their controlling job distributor for information about the current job.: They may also write information to this job for later output, though this use is now discouraged as the addition of the MultiplePoseMover now means that a single job may include several separate trajectories.

C++: protocols::jd2::JobDistributor::current_job() const –> class std::shared_ptr<class protocols::jd2::Job>

current_job_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

integer access - which job are we on?

C++: protocols::jd2::JobDistributor::current_job_id() const –> unsigned long

current_output_name(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

Movers may ask their controlling job distributor for the output name as defined by the Job and JobOutputter.

C++: protocols::jd2::JobDistributor::current_output_name() const –> std::string

get_current_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

what is the current batch ? — name refers to the flag-file used for this batch

C++: protocols::jd2::JobDistributor::get_current_batch() const –> std::string

static get_instance() → pyrosetta.rosetta.protocols.jd2.JobDistributor¶: C++: protocols::jd2::JobDistributor::get_instance() –> class protocols::jd2::JobDistributor *

get_new_job_id(self: pyrosetta.rosetta.protocols.jd2.MPIWorkPoolJobDistributor) → int¶

dummy for master/slave version

C++: protocols::jd2::MPIWorkPoolJobDistributor::get_new_job_id() –> unsigned long

go(self: pyrosetta.rosetta.protocols.jd2.MPIWorkPoolJobDistributor, mover: pyrosetta.rosetta.protocols.moves.Mover) → None¶

dummy for master/slave version

C++: protocols::jd2::MPIWorkPoolJobDistributor::go(class std::shared_ptr<class protocols::moves::Mover>) –> void

static has_been_instantiated() → bool¶

Has the job distributor been instantiated?

Returns true for yes and false for no.

Vikram K. Mulligan (vmullig.edu).

C++: protocols::jd2::JobDistributor::has_been_instantiated() –> bool

job_failed(self: pyrosetta.rosetta.protocols.jd2.MPIWorkPoolJobDistributor, pose: pyrosetta.rosetta.core.pose.Pose, will_retry: bool) → None¶

Called if job fails.

C++: protocols::jd2::MPIWorkPoolJobDistributor::job_failed(class core::pose::Pose &, bool) –> void

job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

JobInputter access

C++: protocols::jd2::JobDistributor::job_inputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

job_inputter_input_source(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

The input source for the current JobInputter.

C++: protocols::jd2::JobDistributor::job_inputter_input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::job_outputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

job_succeeded(self: pyrosetta.rosetta.protocols.jd2.MPIWorkPoolJobDistributor, pose: pyrosetta.rosetta.core.pose.Pose, run_time: float, tag: str) → None¶

dummy for master/slave version

C++: protocols::jd2::MPIWorkPoolJobDistributor::job_succeeded(class core::pose::Pose &, double, const std::string &) –> void

mark_current_job_id_for_repetition(self: pyrosetta.rosetta.protocols.jd2.MPIWorkPoolJobDistributor) → None¶

dummy for master/slave version

C++: protocols::jd2::MPIWorkPoolJobDistributor::mark_current_job_id_for_repetition() –> void

mpi_finalize(self: pyrosetta.rosetta.protocols.jd2.MPIWorkPoolJobDistributor, finalize: bool) → None¶

should the go() function call MPI_finalize()? It probably should, this is true by default.

C++: protocols::jd2::MPIWorkPoolJobDistributor::mpi_finalize(bool) –> void

remove_bad_inputs_from_job_list(self: pyrosetta.rosetta.protocols.jd2.MPIWorkPoolJobDistributor) → None¶

dummy for master/slave version

C++: protocols::jd2::MPIWorkPoolJobDistributor::remove_bad_inputs_from_job_list() –> void

restart(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → None¶: C++: protocols::jd2::JobDistributor::restart() –> void

set_job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_inputter: pyrosetta.rosetta.protocols.jd2.JobInputter) → None¶

Set the JobInputter and reset the Job list – this is not something you want to do: after go() has been called, but before it has returned.

C++: protocols::jd2::JobDistributor::set_job_inputter(class std::shared_ptr<class protocols::jd2::JobInputter>) –> void

set_job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_outputter: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::set_job_outputter(const class std::shared_ptr<class protocols::jd2::JobOutputter> &) –> void

total_nr_jobs(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶: C++: protocols::jd2::JobDistributor::total_nr_jobs() const –> unsigned long

class pyrosetta.rosetta.protocols.jd2.MpiFileBuffer¶

Bases: pybind11_object

assign(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer, : pyrosetta.rosetta.protocols.jd2.MpiFileBuffer) → pyrosetta.rosetta.protocols.jd2.MpiFileBuffer¶: C++: protocols::jd2::MpiFileBuffer::operator=(const class protocols::jd2::MpiFileBuffer &) –> class protocols::jd2::MpiFileBuffer &

block_file(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer, filename: str) → None¶: C++: protocols::jd2::MpiFileBuffer::block_file(const std::string &) –> void

close_file(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer, fname: str) → bool¶: C++: protocols::jd2::MpiFileBuffer::close_file(std::string) –> bool

garbage_collection(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer) → None¶: C++: protocols::jd2::MpiFileBuffer::garbage_collection() –> void

release_file(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer, filename: str) → None¶: C++: protocols::jd2::MpiFileBuffer::release_file(std::string) –> void

run(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer) → None¶: C++: protocols::jd2::MpiFileBuffer::run() –> void

set_SlaveCanOpenFile(*args, **kwargs)¶

Overloaded function.

set_SlaveCanOpenFile(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer) -> None
set_SlaveCanOpenFile(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer, setting: bool) -> None

C++: protocols::jd2::MpiFileBuffer::set_SlaveCanOpenFile(bool) –> void

stop(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer) → None¶: C++: protocols::jd2::MpiFileBuffer::stop() –> void

class pyrosetta.rosetta.protocols.jd2.MultiThreadingJob¶

Bases: Job

add_string(self: pyrosetta.rosetta.protocols.jd2.Job, string_in: str) → None¶

add an output string

C++: protocols::jd2::Job::add_string(const std::string &) –> void

add_string_real_pair(self: pyrosetta.rosetta.protocols.jd2.Job, string_in: str, real_in: float) → None¶

add a string/real pair

C++: protocols::jd2::Job::add_string_real_pair(const std::string &, const double) –> void

add_string_string_pair(self: pyrosetta.rosetta.protocols.jd2.Job, string1: str, string2: str) → None¶

add a string/string pair

C++: protocols::jd2::Job::add_string_string_pair(const std::string &, const std::string &) –> void

add_strings(self: pyrosetta.rosetta.protocols.jd2.Job, : pyrosetta.rosetta.std.list_std_string_t) → None¶

add output strings

C++: protocols::jd2::Job::add_strings(const class std::list<std::string, class std::allocator<std::string > > &) –> void

bad(self: pyrosetta.rosetta.protocols.jd2.Job) → bool¶: C++: protocols::jd2::Job::bad() const –> bool

call_output_observers(self: pyrosetta.rosetta.protocols.jd2.Job, pose: pyrosetta.rosetta.core.pose.Pose) → None¶: C++: protocols::jd2::Job::call_output_observers(const class core::pose::Pose &) –> void

can_be_deleted(self: pyrosetta.rosetta.protocols.jd2.Job) → bool¶

Returns true iff this job can be deleted to free up memory.

Should only be true if the job has completed, is bad, or has failed.

C++: protocols::jd2::Job::can_be_deleted() const –> bool

clear_output(self: pyrosetta.rosetta.protocols.jd2.Job) → None¶

Delete the output strings, string/string pairs, and string/real pairs.

C++: protocols::jd2::Job::clear_output() –> void

clone(self: pyrosetta.rosetta.protocols.jd2.Job) → pyrosetta.rosetta.protocols.jd2.Job¶

Return an owning pointer to a copy of this object.

C++: protocols::jd2::Job::clone() const –> class std::shared_ptr<class protocols::jd2::Job>

completed(self: pyrosetta.rosetta.protocols.jd2.Job) → bool¶: C++: protocols::jd2::Job::completed() const –> bool

copy_without_output(self: pyrosetta.rosetta.protocols.jd2.Job) → pyrosetta.rosetta.protocols.jd2.Job¶

returns a copy of this object whose “output fields” are zeroed: out. Used by the JobDistributor in cases where the job fails and must be retried to prevent accumulation of Job state after a failure. This implementation was chosen over a clear_all_output function to prevent mover A from deleting mover B’s hard work! You probably should not be trying to call this function. The exception: If you want an intermediate-output pose (not the final pose) to not have the aggregated accessory data in the “real” Job object.

C++: protocols::jd2::Job::copy_without_output() const –> class std::shared_ptr<class protocols::jd2::Job>

elapsed_time(self: pyrosetta.rosetta.protocols.jd2.Job) → int¶: C++: protocols::jd2::Job::elapsed_time() const –> unsigned long

end_time(self: pyrosetta.rosetta.protocols.jd2.Job) → int¶: C++: protocols::jd2::Job::end_time() const –> unsigned long

end_timing(self: pyrosetta.rosetta.protocols.jd2.Job) → None¶: C++: protocols::jd2::Job::end_timing() –> void

get_pose(*args, **kwargs)¶

Overloaded function.

get_pose(self: pyrosetta.rosetta.protocols.jd2.Job) -> pyrosetta.rosetta.core.pose.Pose

return a COP to the input pose

C++: protocols::jd2::Job::get_pose() const –> class std::shared_ptr<const class core::pose::Pose>

get_pose(self: pyrosetta.rosetta.protocols.jd2.Job, : pyrosetta.rosetta.core.pose.Pose) -> None

in-place copy of input pose

C++: protocols::jd2::Job::get_pose(class core::pose::Pose &) const –> void

get_string_real_pairs(self: pyrosetta.rosetta.protocols.jd2.Job) → pyrosetta.rosetta.std.map_std_string_double¶: C++: protocols::jd2::Job::get_string_real_pairs() –> class std::map<std::string, double, struct std::less<std::string >, class std::allocator<struct std::pair<const std::string, double> > > &

get_string_string_pairs(self: pyrosetta.rosetta.protocols.jd2.Job) → pyrosetta.rosetta.std.map_std_string_std_string¶: C++: protocols::jd2::Job::get_string_string_pairs() –> class std::map<std::string, std::string, struct std::less<std::string >, class std::allocator<struct std::pair<const std::string, std::string > > > &

get_strings(self: pyrosetta.rosetta.protocols.jd2.Job) → pyrosetta.rosetta.std.list_std_string_t¶: C++: protocols::jd2::Job::get_strings() –> class std::list<std::string, class std::allocator<std::string > > &

inner_job(self: pyrosetta.rosetta.protocols.jd2.Job) → pyrosetta.rosetta.protocols.jd2.InnerJob¶

access to inner-job … use is discouraged - use sparingly!: — DO NOT use my_job->inner_job()->get_pose() INSTEAD use my_job->get_pose()

C++: protocols::jd2::Job::inner_job() const –> class std::shared_ptr<const class protocols::jd2::InnerJob>

inner_job_nonconst(self: pyrosetta.rosetta.protocols.jd2.Job) → pyrosetta.rosetta.protocols.jd2.InnerJob¶

nonconst access is intended only for the JobInputter to load poses into the InnerJob, and the Parser to add constraints, and the JobDistributor to delete completed inputs (recycle memory)

C++: protocols::jd2::Job::inner_job_nonconst() –> class std::shared_ptr<class protocols::jd2::InnerJob>

input_tag(self: pyrosetta.rosetta.protocols.jd2.Job) → str¶

return the input tag (a short string, generally)

C++: protocols::jd2::Job::input_tag() const –> const std::string &

multi_threading_inner_job(self: pyrosetta.rosetta.protocols.jd2.MultiThreadingJob) → pyrosetta.rosetta.protocols.jd2.InnerMultiThreadingJob¶: C++: protocols::jd2::MultiThreadingJob::multi_threading_inner_job() –> class std::shared_ptr<class protocols::jd2::InnerMultiThreadingJob>

nstruct_index(self: pyrosetta.rosetta.protocols.jd2.Job) → int¶: C++: protocols::jd2::Job::nstruct_index() const –> unsigned long

nstruct_max(self: pyrosetta.rosetta.protocols.jd2.Job) → int¶: C++: protocols::jd2::Job::nstruct_max() const –> unsigned long

set_bad(*args, **kwargs)¶

Overloaded function.

set_bad(self: pyrosetta.rosetta.protocols.jd2.Job) -> None
set_bad(self: pyrosetta.rosetta.protocols.jd2.Job, value: bool) -> None

C++: protocols::jd2::Job::set_bad(bool) –> void

set_can_be_deleted(*args, **kwargs)¶

Overloaded function.

set_can_be_deleted(self: pyrosetta.rosetta.protocols.jd2.Job) -> None
set_can_be_deleted(self: pyrosetta.rosetta.protocols.jd2.Job, value: bool) -> None

Set whether this job can be deleted to free up memory.

C++: protocols::jd2::Job::set_can_be_deleted(bool) –> void

set_completed(*args, **kwargs)¶

Overloaded function.

set_completed(self: pyrosetta.rosetta.protocols.jd2.Job) -> None
set_completed(self: pyrosetta.rosetta.protocols.jd2.Job, value: bool) -> None

C++: protocols::jd2::Job::set_completed(bool) –> void

set_status_prefix(self: pyrosetta.rosetta.protocols.jd2.Job, prefix: str) → None¶: C++: protocols::jd2::Job::set_status_prefix(std::string) –> void

show(self: pyrosetta.rosetta.protocols.jd2.Job, out: pyrosetta.rosetta.std.ostream) → None¶: C++: protocols::jd2::Job::show(std::ostream &) const –> void

start_time(self: pyrosetta.rosetta.protocols.jd2.Job) → int¶: C++: protocols::jd2::Job::start_time() const –> unsigned long

start_timing(self: pyrosetta.rosetta.protocols.jd2.Job) → None¶: C++: protocols::jd2::Job::start_timing() –> void

status_prefix(self: pyrosetta.rosetta.protocols.jd2.Job) → str¶: C++: protocols::jd2::Job::status_prefix() const –> const std::string &

timestamp(self: pyrosetta.rosetta.protocols.jd2.Job) → str¶: C++: protocols::jd2::Job::timestamp() const –> std::string

to_do(self: pyrosetta.rosetta.protocols.jd2.Job) → bool¶: C++: protocols::jd2::Job::to_do() const –> bool

class pyrosetta.rosetta.protocols.jd2.NoOutputJobOutputter¶

Bases: JobOutputter

the NoOutputJobOutputter class is responsible for NOT dealing with output

add_evaluation(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.PoseEvaluator) → None¶

////////////////////////////// evaluator interface ////////////////////////////////////////////

C++: protocols::jd2::JobOutputter::add_evaluation(class std::shared_ptr<class protocols::evaluation::PoseEvaluator>) –> void

call_output_observers(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

call all output_observers

C++: protocols::jd2::JobOutputter::call_output_observers(const class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) const –> void

clear_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶: C++: protocols::jd2::JobOutputter::clear_evaluators() –> void

evaluate(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, pss: pyrosetta.rosetta.core.io.silent.SilentStruct) → None¶: C++: protocols::jd2::JobOutputter::evaluate(class core::pose::Pose &, std::string, class core::io::silent::SilentStruct &) const –> void

evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator¶: C++: protocols::jd2::JobOutputter::evaluators() const –> class std::shared_ptr<const class protocols::evaluation::MetaPoseEvaluator>

file(self: pyrosetta.rosetta.protocols.jd2.NoOutputJobOutputter, : pyrosetta.rosetta.protocols.jd2.Job, : str) → None¶

this function takes a string and writes it to disk (separately from Tracer output). use some sort of extention option system - default .dat? .data?

C++: protocols::jd2::NoOutputJobOutputter::file(class std::shared_ptr<const class protocols::jd2::Job>, const std::string &) –> void

filename(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : protocols::jd2::Job) → str¶: C++: protocols::jd2::JobOutputter::filename(class std::shared_ptr<const class protocols::jd2::Job>) const –> std::string

final_pose(self: pyrosetta.rosetta.protocols.jd2.NoOutputJobOutputter, : pyrosetta.rosetta.protocols.jd2.Job, : pyrosetta.rosetta.core.pose.Pose, : str) → None¶

this function outputs the final result of a job.

C++: protocols::jd2::NoOutputJobOutputter::final_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &) –> void

flush(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

this function is meant to be redefined in child classes to allow for flushing of memory buffers.

Here’s the long version: The SilentFileJobOutputter wanted to buffer output, but needed to guaruntee that the output would be flushed at end of runtime. The original implementation was to A) bend over backward to ensure that the destructor was run (JobOutputter lives inside static JobDistributor, which was previously not destructed because it’s static) and B) flush the buffers in the destructor. This caused a problem because the buffer-flushing tried to use the Tracers, which had already been destructed…boom crash.

New solution: re-forbid use of destructors within the static JobDistributor system, and create a flush function to force this stuff out. So here it is:

C++: protocols::jd2::JobOutputter::flush() –> void

job_has_completed(self: pyrosetta.rosetta.protocols.jd2.NoOutputJobOutputter, : pyrosetta.rosetta.protocols.jd2.Job) → bool¶

this function is not used for output, but it belongs here since it needs to check the same output locations as the class normally writes to. This class checks wherever output goes to see if the job’s expected output already exists (on disk or whatever). This is the most basic form of checkpointing.

C++: protocols::jd2::NoOutputJobOutputter::job_has_completed(class std::shared_ptr<const class protocols::jd2::Job>) –> bool

other_pose(self: pyrosetta.rosetta.protocols.jd2.NoOutputJobOutputter, : pyrosetta.rosetta.protocols.jd2.Job, : pyrosetta.rosetta.core.pose.Pose, : str, : int, : bool) → None¶

this function is intended for saving mid-protocol poses; for example the final centroid structure in a combined centroid/fullatom protocol.

C++: protocols::jd2::NoOutputJobOutputter::other_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &, int, bool) –> void

output_name(self: pyrosetta.rosetta.protocols.jd2.NoOutputJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job) → str¶: C++: protocols::jd2::NoOutputJobOutputter::output_name(class std::shared_ptr<const class protocols::jd2::Job>) –> std::string

set_defaults(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶: C++: protocols::jd2::JobOutputter::set_defaults() –> void

set_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator) → None¶: C++: protocols::jd2::JobOutputter::set_evaluators(const class protocols::evaluation::MetaPoseEvaluator &) –> void

starting_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.core.pose.Pose) → None¶

optionally pass a starting (reference) pose to a JobOutputter for later comparison: purposes and/or as interface for initializing evaluators

C++: protocols::jd2::JobOutputter::starting_pose(const class core::pose::Pose &) –> void

class pyrosetta.rosetta.protocols.jd2.NoOutputJobOutputterCreator¶

Bases: JobOutputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.NoOutputJobOutputterCreator, : pyrosetta.rosetta.protocols.jd2.NoOutputJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.NoOutputJobOutputterCreator¶: C++: protocols::jd2::NoOutputJobOutputterCreator::operator=(const class protocols::jd2::NoOutputJobOutputterCreator &) –> class protocols::jd2::NoOutputJobOutputterCreator &

create_JobOutputter(self: pyrosetta.rosetta.protocols.jd2.NoOutputJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶: C++: protocols::jd2::NoOutputJobOutputterCreator::create_JobOutputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.NoOutputJobOutputterCreator) → str¶: C++: protocols::jd2::NoOutputJobOutputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.PDBJobInputter¶

Bases: JobInputter

This is the simplest implementation of JobInputter, which reads from -s/-l and PDB files.

assign(self: pyrosetta.rosetta.protocols.jd2.PDBJobInputter, : pyrosetta.rosetta.protocols.jd2.PDBJobInputter) → pyrosetta.rosetta.protocols.jd2.PDBJobInputter¶: C++: protocols::jd2::PDBJobInputter::operator=(const class protocols::jd2::PDBJobInputter &) –> class protocols::jd2::PDBJobInputter &

fill_jobs(self: pyrosetta.rosetta.protocols.jd2.PDBJobInputter, jobs: protocols::jd2::JobsContainer) → None¶

this function determines what jobs exist from -s/-l

C++: protocols::jd2::PDBJobInputter::fill_jobs(class protocols::jd2::JobsContainer &) –> void

get_self_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

Get self owning pointers.

C++: protocols::jd2::JobInputter::get_self_ptr() –> class std::shared_ptr<class protocols::jd2::JobInputter>

get_self_weak_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.std.weak_ptr_protocols_jd2_JobInputter_t¶

Get self weak pointers.

C++: protocols::jd2::JobInputter::get_self_weak_ptr() –> class std::weak_ptr<class protocols::jd2::JobInputter>

input_source(self: pyrosetta.rosetta.protocols.jd2.PDBJobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

Return the type of input source that the PDBJobInputter is currently: using.

Always PDB_FILE.

C++: protocols::jd2::PDBJobInputter::input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

static job_inputter_input_source_to_string(source: pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum) → str¶

call this with input_source() to get the input source of a: particular job inputter

C++: protocols::jd2::JobInputter::job_inputter_input_source_to_string(enum protocols::jd2::JobInputterInputSource::Enum) –> std::string

pose_from_job(self: pyrosetta.rosetta.protocols.jd2.PDBJobInputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

this function is responsible for filling the pose reference with the pose indicated by the job. The Job object (within its InnerJob) contains a PoseCOP. This function needs to either fill the pose reference from the InnerJob or, on first demand of a pose from that InnerJob, instantiate the pose, hand off a COP to the InnerJob, and fill the reference. This implementation uses pose_from_pdb

C++: protocols::jd2::PDBJobInputter::pose_from_job(class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) –> void

update_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter, jobs: protocols::jd2::JobsContainer) → None¶

This function is only called by certain JobInputters to update the jobs list after it has already been created.

An example case would be the LargeNstructJobInputter, which uses this function to load additional jobs after the first N have started to come back.

C++: protocols::jd2::JobInputter::update_jobs_list(class std::shared_ptr<class protocols::jd2::JobsContainer>) –> void

updates_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → bool¶

Does this type of JobInputter update the jobs list?

False by default. Override this function in derived classes to make it true.

C++: protocols::jd2::JobInputter::updates_jobs_list() const –> bool

class pyrosetta.rosetta.protocols.jd2.PDBJobInputterCreator¶

Bases: JobInputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.PDBJobInputterCreator, : pyrosetta.rosetta.protocols.jd2.PDBJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.PDBJobInputterCreator¶: C++: protocols::jd2::PDBJobInputterCreator::operator=(const class protocols::jd2::PDBJobInputterCreator &) –> class protocols::jd2::PDBJobInputterCreator &

create_JobInputter(self: pyrosetta.rosetta.protocols.jd2.PDBJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.JobInputter¶: C++: protocols::jd2::PDBJobInputterCreator::create_JobInputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.PDBJobInputterCreator) → str¶: C++: protocols::jd2::PDBJobInputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.PDBJobOutputter¶

Bases: wwPDBJobOutputter

this simplest implementation of JobOutputter outputs raw PDBs and associated files, uncompressed.

add_evaluation(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.PoseEvaluator) → None¶

////////////////////////////// evaluator interface ////////////////////////////////////////////

C++: protocols::jd2::JobOutputter::add_evaluation(class std::shared_ptr<class protocols::evaluation::PoseEvaluator>) –> void

call_output_observers(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

call all output_observers

C++: protocols::jd2::JobOutputter::call_output_observers(const class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) const –> void

clear_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶: C++: protocols::jd2::JobOutputter::clear_evaluators() –> void

evaluate(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, pss: pyrosetta.rosetta.core.io.silent.SilentStruct) → None¶: C++: protocols::jd2::JobOutputter::evaluate(class core::pose::Pose &, std::string, class core::io::silent::SilentStruct &) const –> void

evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator¶: C++: protocols::jd2::JobOutputter::evaluators() const –> class std::shared_ptr<const class protocols::evaluation::MetaPoseEvaluator>

file(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter, job: protocols::jd2::Job, data: str) → None¶

this function takes a string and writes it to disk (separately from Tracer output).

C++: protocols::jd2::FileJobOutputter::file(class std::shared_ptr<const class protocols::jd2::Job>, const std::string &) –> void

filename(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : protocols::jd2::Job) → str¶: C++: protocols::jd2::JobOutputter::filename(class std::shared_ptr<const class protocols::jd2::Job>) const –> std::string

final_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) → None¶

this function outputs the final result of a job. This implementation will write a wwPDB-format file (plus scores). It calls a pure virtual so that child classes can write PDB or mmCIF format.

C++: protocols::jd2::wwPDBJobOutputter::final_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &) –> void

flush(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

this function is meant to be redefined in child classes to allow for flushing of memory buffers.

Here’s the long version: The SilentFileJobOutputter wanted to buffer output, but needed to guaruntee that the output would be flushed at end of runtime. The original implementation was to A) bend over backward to ensure that the destructor was run (JobOutputter lives inside static JobDistributor, which was previously not destructed because it’s static) and B) flush the buffers in the destructor. This caused a problem because the buffer-flushing tried to use the Tracers, which had already been destructed…boom crash.

New solution: re-forbid use of destructors within the static JobDistributor system, and create a flush function to force this stuff out. So here it is:

C++: protocols::jd2::JobOutputter::flush() –> void

job_has_completed(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job) → bool¶

this function is not used for output, but it belongs here since it needs to check the same output locations as the class normally writes to. This class checks wherever output goes to see if the job’s expected output already exists (on disk or whatever). This is the most basic form of checkpointing. The base implementation looks for a pdb/cif with the job’s name already in existence.

C++: protocols::jd2::wwPDBJobOutputter::job_has_completed(class std::shared_ptr<const class protocols::jd2::Job>) –> bool

other_pose(*args, **kwargs)¶

Overloaded function.

other_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int, score_only: bool) -> None

this function is intended for saving mid-protocol poses; for example the final centroid structure in a combined centroid/fullatom protocol. This implementation will write a wwPDB-format file (plus scores). It calls a pure virtual so that child classes can write PDB or mmCIF format.

C++: protocols::jd2::wwPDBJobOutputter::other_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &, int, bool) –> void

output_name(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job) → str¶

this is the master function for determining the unique output identifier for a job

C++: protocols::jd2::wwPDBJobOutputter::output_name(class std::shared_ptr<const class protocols::jd2::Job>) –> std::string

scorefile_name(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → pyrosetta.rosetta.utility.file.FileName¶: C++: protocols::jd2::FileJobOutputter::scorefile_name() –> const class utility::file::FileName &

set_defaults(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → None¶: C++: protocols::jd2::FileJobOutputter::set_defaults() –> void

set_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator) → None¶: C++: protocols::jd2::JobOutputter::set_evaluators(const class protocols::evaluation::MetaPoseEvaluator &) –> void

starting_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.core.pose.Pose) → None¶

optionally pass a starting (reference) pose to a JobOutputter for later comparison: purposes and/or as interface for initializing evaluators

C++: protocols::jd2::JobOutputter::starting_pose(const class core::pose::Pose &) –> void

write_scorefile(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → bool¶: C++: protocols::jd2::FileJobOutputter::write_scorefile() const –> bool

class pyrosetta.rosetta.protocols.jd2.PDBJobOutputterCreator¶

Bases: JobOutputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.PDBJobOutputterCreator, : pyrosetta.rosetta.protocols.jd2.PDBJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.PDBJobOutputterCreator¶: C++: protocols::jd2::PDBJobOutputterCreator::operator=(const class protocols::jd2::PDBJobOutputterCreator &) –> class protocols::jd2::PDBJobOutputterCreator &

create_JobOutputter(self: pyrosetta.rosetta.protocols.jd2.PDBJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶: C++: protocols::jd2::PDBJobOutputterCreator::create_JobOutputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.PDBJobOutputterCreator) → str¶: C++: protocols::jd2::PDBJobOutputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.PoseInputStreamJobInputter¶

Bases: JobInputter

This is the simplest implementation of JobInputter, which reads from -s/-l and SilentFile files.

assign(self: pyrosetta.rosetta.protocols.jd2.PoseInputStreamJobInputter, : pyrosetta.rosetta.protocols.jd2.PoseInputStreamJobInputter) → pyrosetta.rosetta.protocols.jd2.PoseInputStreamJobInputter¶: C++: protocols::jd2::PoseInputStreamJobInputter::operator=(const class protocols::jd2::PoseInputStreamJobInputter &) –> class protocols::jd2::PoseInputStreamJobInputter &

fill_jobs(self: pyrosetta.rosetta.protocols.jd2.PoseInputStreamJobInputter, jobs: pyrosetta.rosetta.protocols.jd2.JobsContainer) → None¶: C++: protocols::jd2::PoseInputStreamJobInputter::fill_jobs(class protocols::jd2::JobsContainer &) –> void

get_self_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

Get self owning pointers.

C++: protocols::jd2::JobInputter::get_self_ptr() –> class std::shared_ptr<class protocols::jd2::JobInputter>

get_self_weak_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.std.weak_ptr_protocols_jd2_JobInputter_t¶

Get self weak pointers.

C++: protocols::jd2::JobInputter::get_self_weak_ptr() –> class std::weak_ptr<class protocols::jd2::JobInputter>

input_source(self: pyrosetta.rosetta.protocols.jd2.PoseInputStreamJobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

Return the type of input source that the PoseInputStreamJobInputter is currently: using.

C++: protocols::jd2::PoseInputStreamJobInputter::input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

static job_inputter_input_source_to_string(source: pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum) → str¶

call this with input_source() to get the input source of a: particular job inputter

C++: protocols::jd2::JobInputter::job_inputter_input_source_to_string(enum protocols::jd2::JobInputterInputSource::Enum) –> std::string

pose_from_job(self: pyrosetta.rosetta.protocols.jd2.PoseInputStreamJobInputter, pose: pyrosetta.rosetta.core.pose.Pose, job: pyrosetta.rosetta.protocols.jd2.Job) → None¶

This implementation simply calls fill_pose on the PoseInputStream: object.

C++: protocols::jd2::PoseInputStreamJobInputter::pose_from_job(class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) –> void

update_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter, jobs: protocols::jd2::JobsContainer) → None¶

This function is only called by certain JobInputters to update the jobs list after it has already been created.

An example case would be the LargeNstructJobInputter, which uses this function to load additional jobs after the first N have started to come back.

C++: protocols::jd2::JobInputter::update_jobs_list(class std::shared_ptr<class protocols::jd2::JobsContainer>) –> void

updates_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → bool¶

Does this type of JobInputter update the jobs list?

False by default. Override this function in derived classes to make it true.

C++: protocols::jd2::JobInputter::updates_jobs_list() const –> bool

class pyrosetta.rosetta.protocols.jd2.PoseInputStreamJobInputterCreator¶

Bases: JobInputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.PoseInputStreamJobInputterCreator, : pyrosetta.rosetta.protocols.jd2.PoseInputStreamJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.PoseInputStreamJobInputterCreator¶: C++: protocols::jd2::PoseInputStreamJobInputterCreator::operator=(const class protocols::jd2::PoseInputStreamJobInputterCreator &) –> class protocols::jd2::PoseInputStreamJobInputterCreator &

create_JobInputter(self: pyrosetta.rosetta.protocols.jd2.PoseInputStreamJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.JobInputter¶: C++: protocols::jd2::PoseInputStreamJobInputterCreator::create_JobInputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.PoseInputStreamJobInputterCreator) → str¶: C++: protocols::jd2::PoseInputStreamJobInputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputter¶

Bases: FileJobOutputter

this is a implementation of JobOutputter for silent-file-based output.

add_evaluation(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.PoseEvaluator) → None¶

////////////////////////////// evaluator interface ////////////////////////////////////////////

C++: protocols::jd2::JobOutputter::add_evaluation(class std::shared_ptr<class protocols::evaluation::PoseEvaluator>) –> void

call_output_observers(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

call all output_observers

C++: protocols::jd2::JobOutputter::call_output_observers(const class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) const –> void

clear_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶: C++: protocols::jd2::JobOutputter::clear_evaluators() –> void

evaluate(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, pss: pyrosetta.rosetta.core.io.silent.SilentStruct) → None¶: C++: protocols::jd2::JobOutputter::evaluate(class core::pose::Pose &, std::string, class core::io::silent::SilentStruct &) const –> void

evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator¶: C++: protocols::jd2::JobOutputter::evaluators() const –> class std::shared_ptr<const class protocols::evaluation::MetaPoseEvaluator>

file(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter, job: protocols::jd2::Job, data: str) → None¶

this function takes a string and writes it to disk (separately from Tracer output).

C++: protocols::jd2::FileJobOutputter::file(class std::shared_ptr<const class protocols::jd2::Job>, const std::string &) –> void

filename(self: pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputter, : pyrosetta.rosetta.protocols.jd2.Job) → str¶: C++: protocols::jd2::RNA_DeNovoJobOutputter::filename(class std::shared_ptr<const class protocols::jd2::Job>) const –> std::string

final_pose(self: pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) → None¶

///////////////////////////creating output functions/////////////////////////////////////////

this function outputs the final result of a job.

C++: protocols::jd2::RNA_DeNovoJobOutputter::final_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &) –> void

flush(self: pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputter) → None¶

this function flushes any internal buffers - see parent class for explanation

C++: protocols::jd2::RNA_DeNovoJobOutputter::flush() –> void

job_has_completed(self: pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job) → bool¶

this function is not used for output, but it: belongs here since it needs to check the same output locations as the class normally writes to. This class checks wherever output goes to see if the job’s expected output already exists (on disk or whatever). This is the most basic form of checkpointing.

C++: protocols::jd2::RNA_DeNovoJobOutputter::job_has_completed(class std::shared_ptr<const class protocols::jd2::Job>) –> bool

other_pose(*args, **kwargs)¶

Overloaded function.

other_pose(self: pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int, score_only: bool) -> None

this function is intended for saving: mid-protocol poses; for example the final centroid structure in a combined centroid/fullatom protocol. —>these go to file silent_filename+tag

C++: protocols::jd2::RNA_DeNovoJobOutputter::other_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &, int, bool) –> void

output_name(self: pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job) → str¶

this is the master function for determining the: unique output identifier for a job

C++: protocols::jd2::RNA_DeNovoJobOutputter::output_name(class std::shared_ptr<const class protocols::jd2::Job>) –> std::string

scorefile_name(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → pyrosetta.rosetta.utility.file.FileName¶: C++: protocols::jd2::FileJobOutputter::scorefile_name() –> const class utility::file::FileName &

set_defaults(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → None¶: C++: protocols::jd2::FileJobOutputter::set_defaults() –> void

set_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator) → None¶: C++: protocols::jd2::JobOutputter::set_evaluators(const class protocols::evaluation::MetaPoseEvaluator &) –> void

set_forced_silent_struct_type(self: pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputter, : str) → None¶: C++: protocols::jd2::RNA_DeNovoJobOutputter::set_forced_silent_struct_type(const std::string &) –> void

set_silent_file_name(self: pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputter, name: pyrosetta.rosetta.utility.file.FileName) → None¶: C++: protocols::jd2::RNA_DeNovoJobOutputter::set_silent_file_name(const class utility::file::FileName &) –> void

set_write_no_structures(*args, **kwargs)¶

Overloaded function.

set_write_no_structures(self: pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputter) -> None
set_write_no_structures(self: pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputter, value: bool) -> None

C++: protocols::jd2::RNA_DeNovoJobOutputter::set_write_no_structures(bool) –> void

set_write_separate_scorefile(self: pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputter, write_separate_scorefile: bool) → None¶: C++: protocols::jd2::RNA_DeNovoJobOutputter::set_write_separate_scorefile(bool) –> void

starting_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.core.pose.Pose) → None¶

optionally pass a starting (reference) pose to a JobOutputter for later comparison: purposes and/or as interface for initializing evaluators

C++: protocols::jd2::JobOutputter::starting_pose(const class core::pose::Pose &) –> void

write_scorefile(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → bool¶: C++: protocols::jd2::FileJobOutputter::write_scorefile() const –> bool

class pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputterCreator¶

Bases: JobOutputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputterCreator, : pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputterCreator¶: C++: protocols::jd2::RNA_DeNovoJobOutputterCreator::operator=(const class protocols::jd2::RNA_DeNovoJobOutputterCreator &) –> class protocols::jd2::RNA_DeNovoJobOutputterCreator &

create_JobOutputter(self: pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶: C++: protocols::jd2::RNA_DeNovoJobOutputterCreator::create_JobOutputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.RNA_DeNovoJobOutputterCreator) → str¶: C++: protocols::jd2::RNA_DeNovoJobOutputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.ScoreOnlyJobOutputter¶

Bases: FileJobOutputter

Joboutputter that only outputs score files, useful for screening protocols

add_evaluation(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.PoseEvaluator) → None¶

////////////////////////////// evaluator interface ////////////////////////////////////////////

C++: protocols::jd2::JobOutputter::add_evaluation(class std::shared_ptr<class protocols::evaluation::PoseEvaluator>) –> void

call_output_observers(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

call all output_observers

C++: protocols::jd2::JobOutputter::call_output_observers(const class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) const –> void

clear_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶: C++: protocols::jd2::JobOutputter::clear_evaluators() –> void

evaluate(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, pss: pyrosetta.rosetta.core.io.silent.SilentStruct) → None¶: C++: protocols::jd2::JobOutputter::evaluate(class core::pose::Pose &, std::string, class core::io::silent::SilentStruct &) const –> void

evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator¶: C++: protocols::jd2::JobOutputter::evaluators() const –> class std::shared_ptr<const class protocols::evaluation::MetaPoseEvaluator>

file(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter, job: protocols::jd2::Job, data: str) → None¶

this function takes a string and writes it to disk (separately from Tracer output).

C++: protocols::jd2::FileJobOutputter::file(class std::shared_ptr<const class protocols::jd2::Job>, const std::string &) –> void

filename(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : protocols::jd2::Job) → str¶: C++: protocols::jd2::JobOutputter::filename(class std::shared_ptr<const class protocols::jd2::Job>) const –> std::string

final_pose(self: pyrosetta.rosetta.protocols.jd2.ScoreOnlyJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) → None¶

this function outputs the final result of a job.

C++: protocols::jd2::ScoreOnlyJobOutputter::final_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &) –> void

flush(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

this function is meant to be redefined in child classes to allow for flushing of memory buffers.

Here’s the long version: The SilentFileJobOutputter wanted to buffer output, but needed to guaruntee that the output would be flushed at end of runtime. The original implementation was to A) bend over backward to ensure that the destructor was run (JobOutputter lives inside static JobDistributor, which was previously not destructed because it’s static) and B) flush the buffers in the destructor. This caused a problem because the buffer-flushing tried to use the Tracers, which had already been destructed…boom crash.

New solution: re-forbid use of destructors within the static JobDistributor system, and create a flush function to force this stuff out. So here it is:

C++: protocols::jd2::JobOutputter::flush() –> void

job_has_completed(self: pyrosetta.rosetta.protocols.jd2.ScoreOnlyJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job) → bool¶

this function is not used for output, but it belongs here since it needs to check the same output locations as the class normally writes to. This class checks wherever output goes to see if the job’s expected output already exists (on disk or whatever). This is the most basic form of checkpointing.

C++: protocols::jd2::ScoreOnlyJobOutputter::job_has_completed(class std::shared_ptr<const class protocols::jd2::Job>) –> bool

other_pose(*args, **kwargs)¶

Overloaded function.

other_pose(self: pyrosetta.rosetta.protocols.jd2.ScoreOnlyJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.ScoreOnlyJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.ScoreOnlyJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int, score_only: bool) -> None

this function is intended for saving mid-protocol poses; for example the final centroid structure in a combined centroid/fullatom protocol.

C++: protocols::jd2::ScoreOnlyJobOutputter::other_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &, int, bool) –> void

output_name(self: pyrosetta.rosetta.protocols.jd2.ScoreOnlyJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job) → str¶: C++: protocols::jd2::ScoreOnlyJobOutputter::output_name(class std::shared_ptr<const class protocols::jd2::Job>) –> std::string

scorefile_name(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → pyrosetta.rosetta.utility.file.FileName¶: C++: protocols::jd2::FileJobOutputter::scorefile_name() –> const class utility::file::FileName &

set_defaults(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → None¶: C++: protocols::jd2::FileJobOutputter::set_defaults() –> void

set_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator) → None¶: C++: protocols::jd2::JobOutputter::set_evaluators(const class protocols::evaluation::MetaPoseEvaluator &) –> void

starting_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.core.pose.Pose) → None¶

optionally pass a starting (reference) pose to a JobOutputter for later comparison: purposes and/or as interface for initializing evaluators

C++: protocols::jd2::JobOutputter::starting_pose(const class core::pose::Pose &) –> void

write_scorefile(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → bool¶: C++: protocols::jd2::FileJobOutputter::write_scorefile() const –> bool

class pyrosetta.rosetta.protocols.jd2.ScoreOnlyJobOutputterCreator¶

Bases: JobOutputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.ScoreOnlyJobOutputterCreator, : pyrosetta.rosetta.protocols.jd2.ScoreOnlyJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.ScoreOnlyJobOutputterCreator¶: C++: protocols::jd2::ScoreOnlyJobOutputterCreator::operator=(const class protocols::jd2::ScoreOnlyJobOutputterCreator &) –> class protocols::jd2::ScoreOnlyJobOutputterCreator &

create_JobOutputter(self: pyrosetta.rosetta.protocols.jd2.ScoreOnlyJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶: C++: protocols::jd2::ScoreOnlyJobOutputterCreator::create_JobOutputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.ScoreOnlyJobOutputterCreator) → str¶: C++: protocols::jd2::ScoreOnlyJobOutputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.ScreeningJobInputter¶

Bases: JobInputter

assign(self: pyrosetta.rosetta.protocols.jd2.ScreeningJobInputter, : pyrosetta.rosetta.protocols.jd2.ScreeningJobInputter) → pyrosetta.rosetta.protocols.jd2.ScreeningJobInputter¶: C++: protocols::jd2::ScreeningJobInputter::operator=(const class protocols::jd2::ScreeningJobInputter &) –> class protocols::jd2::ScreeningJobInputter &

fill_jobs(self: pyrosetta.rosetta.protocols.jd2.ScreeningJobInputter, jobs: pyrosetta.rosetta.protocols.jd2.JobsContainer) → None¶

fill the jobs based on the specified json file

C++: protocols::jd2::ScreeningJobInputter::fill_jobs(class protocols::jd2::JobsContainer &) –> void

get_self_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

Get self owning pointers.

C++: protocols::jd2::JobInputter::get_self_ptr() –> class std::shared_ptr<class protocols::jd2::JobInputter>

get_self_weak_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.std.weak_ptr_protocols_jd2_JobInputter_t¶

Get self weak pointers.

C++: protocols::jd2::JobInputter::get_self_weak_ptr() –> class std::weak_ptr<class protocols::jd2::JobInputter>

input_source(self: pyrosetta.rosetta.protocols.jd2.ScreeningJobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

return the input source

C++: protocols::jd2::ScreeningJobInputter::input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

static job_inputter_input_source_to_string(source: pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum) → str¶

call this with input_source() to get the input source of a: particular job inputter

C++: protocols::jd2::JobInputter::job_inputter_input_source_to_string(enum protocols::jd2::JobInputterInputSource::Enum) –> std::string

pose_from_job(self: pyrosetta.rosetta.protocols.jd2.ScreeningJobInputter, pose: pyrosetta.rosetta.core.pose.Pose, job: pyrosetta.rosetta.protocols.jd2.Job) → None¶

Fill the pose reference with the pose indicated by the job

C++: protocols::jd2::ScreeningJobInputter::pose_from_job(class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) –> void

update_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter, jobs: protocols::jd2::JobsContainer) → None¶

This function is only called by certain JobInputters to update the jobs list after it has already been created.

An example case would be the LargeNstructJobInputter, which uses this function to load additional jobs after the first N have started to come back.

C++: protocols::jd2::JobInputter::update_jobs_list(class std::shared_ptr<class protocols::jd2::JobsContainer>) –> void

updates_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → bool¶

Does this type of JobInputter update the jobs list?

False by default. Override this function in derived classes to make it true.

C++: protocols::jd2::JobInputter::updates_jobs_list() const –> bool

class pyrosetta.rosetta.protocols.jd2.ScreeningJobInputterCreator¶

Bases: JobInputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.ScreeningJobInputterCreator, : pyrosetta.rosetta.protocols.jd2.ScreeningJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.ScreeningJobInputterCreator¶: C++: protocols::jd2::ScreeningJobInputterCreator::operator=(const class protocols::jd2::ScreeningJobInputterCreator &) –> class protocols::jd2::ScreeningJobInputterCreator &

create_JobInputter(self: pyrosetta.rosetta.protocols.jd2.ScreeningJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.JobInputter¶: C++: protocols::jd2::ScreeningJobInputterCreator::create_JobInputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.ScreeningJobInputterCreator) → str¶: C++: protocols::jd2::ScreeningJobInputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.SerializedPoseJobInputter¶

Bases: JobInputter

This is the simplest implementation of JobInputter, which reads from -s/-l and PDB files.

assign(self: pyrosetta.rosetta.protocols.jd2.SerializedPoseJobInputter, : pyrosetta.rosetta.protocols.jd2.SerializedPoseJobInputter) → pyrosetta.rosetta.protocols.jd2.SerializedPoseJobInputter¶: C++: protocols::jd2::SerializedPoseJobInputter::operator=(const class protocols::jd2::SerializedPoseJobInputter &) –> class protocols::jd2::SerializedPoseJobInputter &

fill_jobs(self: pyrosetta.rosetta.protocols.jd2.SerializedPoseJobInputter, jobs: pyrosetta.rosetta.protocols.jd2.JobsContainer) → None¶

this function determines what jobs exist from -s/-l

C++: protocols::jd2::SerializedPoseJobInputter::fill_jobs(class protocols::jd2::JobsContainer &) –> void

get_self_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

Get self owning pointers.

C++: protocols::jd2::JobInputter::get_self_ptr() –> class std::shared_ptr<class protocols::jd2::JobInputter>

get_self_weak_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.std.weak_ptr_protocols_jd2_JobInputter_t¶

Get self weak pointers.

C++: protocols::jd2::JobInputter::get_self_weak_ptr() –> class std::weak_ptr<class protocols::jd2::JobInputter>

input_source(self: pyrosetta.rosetta.protocols.jd2.SerializedPoseJobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

Return the type of input source that the SerializedPoseJobInputter is currently using.

Always SERIALIZED_POSE_FILE.

C++: protocols::jd2::SerializedPoseJobInputter::input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

static job_inputter_input_source_to_string(source: pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum) → str¶

call this with input_source() to get the input source of a: particular job inputter

C++: protocols::jd2::JobInputter::job_inputter_input_source_to_string(enum protocols::jd2::JobInputterInputSource::Enum) –> std::string

pose_from_file(self: pyrosetta.rosetta.protocols.jd2.SerializedPoseJobInputter, filename: str, pose: pyrosetta.rosetta.core.pose.Pose) → None¶: C++: protocols::jd2::SerializedPoseJobInputter::pose_from_file(const std::string &, class core::pose::Pose &) const –> void

pose_from_job(self: pyrosetta.rosetta.protocols.jd2.SerializedPoseJobInputter, pose: pyrosetta.rosetta.core.pose.Pose, job: pyrosetta.rosetta.protocols.jd2.Job) → None¶

this function is responsible for filling the pose reference with the pose indicated by the job. The Job object (within its InnerJob) contains a PoseCOP. This function needs to either fill the pose reference from the InnerJob or, on first demand of a pose from that InnerJob, instantiate the pose, hand off a COP to the InnerJob, and fill the reference.

C++: protocols::jd2::SerializedPoseJobInputter::pose_from_job(class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) –> void

update_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter, jobs: protocols::jd2::JobsContainer) → None¶

This function is only called by certain JobInputters to update the jobs list after it has already been created.

An example case would be the LargeNstructJobInputter, which uses this function to load additional jobs after the first N have started to come back.

C++: protocols::jd2::JobInputter::update_jobs_list(class std::shared_ptr<class protocols::jd2::JobsContainer>) –> void

updates_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → bool¶

Does this type of JobInputter update the jobs list?

False by default. Override this function in derived classes to make it true.

C++: protocols::jd2::JobInputter::updates_jobs_list() const –> bool

class pyrosetta.rosetta.protocols.jd2.SerializedPoseJobInputterCreator¶

Bases: JobInputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.SerializedPoseJobInputterCreator, : pyrosetta.rosetta.protocols.jd2.SerializedPoseJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.SerializedPoseJobInputterCreator¶: C++: protocols::jd2::SerializedPoseJobInputterCreator::operator=(const class protocols::jd2::SerializedPoseJobInputterCreator &) –> class protocols::jd2::SerializedPoseJobInputterCreator &

create_JobInputter(self: pyrosetta.rosetta.protocols.jd2.SerializedPoseJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.JobInputter¶: C++: protocols::jd2::SerializedPoseJobInputterCreator::create_JobInputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.SerializedPoseJobInputterCreator) → str¶: C++: protocols::jd2::SerializedPoseJobInputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.SerializedPoseJobOutputter¶

Bases: wwPDBJobOutputter

add_evaluation(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.PoseEvaluator) → None¶

////////////////////////////// evaluator interface ////////////////////////////////////////////

C++: protocols::jd2::JobOutputter::add_evaluation(class std::shared_ptr<class protocols::evaluation::PoseEvaluator>) –> void

call_output_observers(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

call all output_observers

C++: protocols::jd2::JobOutputter::call_output_observers(const class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) const –> void

clear_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶: C++: protocols::jd2::JobOutputter::clear_evaluators() –> void

evaluate(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, pss: pyrosetta.rosetta.core.io.silent.SilentStruct) → None¶: C++: protocols::jd2::JobOutputter::evaluate(class core::pose::Pose &, std::string, class core::io::silent::SilentStruct &) const –> void

evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator¶: C++: protocols::jd2::JobOutputter::evaluators() const –> class std::shared_ptr<const class protocols::evaluation::MetaPoseEvaluator>

file(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter, job: protocols::jd2::Job, data: str) → None¶

this function takes a string and writes it to disk (separately from Tracer output).

C++: protocols::jd2::FileJobOutputter::file(class std::shared_ptr<const class protocols::jd2::Job>, const std::string &) –> void

filename(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : protocols::jd2::Job) → str¶: C++: protocols::jd2::JobOutputter::filename(class std::shared_ptr<const class protocols::jd2::Job>) const –> std::string

final_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) → None¶

this function outputs the final result of a job. This implementation will write a wwPDB-format file (plus scores). It calls a pure virtual so that child classes can write PDB or mmCIF format.

C++: protocols::jd2::wwPDBJobOutputter::final_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &) –> void

flush(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

this function is meant to be redefined in child classes to allow for flushing of memory buffers.

Here’s the long version: The SilentFileJobOutputter wanted to buffer output, but needed to guaruntee that the output would be flushed at end of runtime. The original implementation was to A) bend over backward to ensure that the destructor was run (JobOutputter lives inside static JobDistributor, which was previously not destructed because it’s static) and B) flush the buffers in the destructor. This caused a problem because the buffer-flushing tried to use the Tracers, which had already been destructed…boom crash.

New solution: re-forbid use of destructors within the static JobDistributor system, and create a flush function to force this stuff out. So here it is:

C++: protocols::jd2::JobOutputter::flush() –> void

job_has_completed(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job) → bool¶

this function is not used for output, but it belongs here since it needs to check the same output locations as the class normally writes to. This class checks wherever output goes to see if the job’s expected output already exists (on disk or whatever). This is the most basic form of checkpointing. The base implementation looks for a pdb/cif with the job’s name already in existence.

C++: protocols::jd2::wwPDBJobOutputter::job_has_completed(class std::shared_ptr<const class protocols::jd2::Job>) –> bool

other_pose(*args, **kwargs)¶

Overloaded function.

other_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int, score_only: bool) -> None

this function is intended for saving mid-protocol poses; for example the final centroid structure in a combined centroid/fullatom protocol. This implementation will write a wwPDB-format file (plus scores). It calls a pure virtual so that child classes can write PDB or mmCIF format.

C++: protocols::jd2::wwPDBJobOutputter::other_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &, int, bool) –> void

output_name(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job) → str¶

this is the master function for determining the unique output identifier for a job

C++: protocols::jd2::wwPDBJobOutputter::output_name(class std::shared_ptr<const class protocols::jd2::Job>) –> std::string

scorefile_name(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → pyrosetta.rosetta.utility.file.FileName¶: C++: protocols::jd2::FileJobOutputter::scorefile_name() –> const class utility::file::FileName &

set_defaults(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → None¶: C++: protocols::jd2::FileJobOutputter::set_defaults() –> void

set_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator) → None¶: C++: protocols::jd2::JobOutputter::set_evaluators(const class protocols::evaluation::MetaPoseEvaluator &) –> void

starting_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.core.pose.Pose) → None¶

optionally pass a starting (reference) pose to a JobOutputter for later comparison: purposes and/or as interface for initializing evaluators

C++: protocols::jd2::JobOutputter::starting_pose(const class core::pose::Pose &) –> void

write_scorefile(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → bool¶: C++: protocols::jd2::FileJobOutputter::write_scorefile() const –> bool

class pyrosetta.rosetta.protocols.jd2.SerializedPoseJobOutputterCreator¶

Bases: JobOutputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.SerializedPoseJobOutputterCreator, : pyrosetta.rosetta.protocols.jd2.SerializedPoseJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.SerializedPoseJobOutputterCreator¶: C++: protocols::jd2::SerializedPoseJobOutputterCreator::operator=(const class protocols::jd2::SerializedPoseJobOutputterCreator &) –> class protocols::jd2::SerializedPoseJobOutputterCreator &

create_JobOutputter(self: pyrosetta.rosetta.protocols.jd2.SerializedPoseJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶: C++: protocols::jd2::SerializedPoseJobOutputterCreator::create_JobOutputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.SerializedPoseJobOutputterCreator) → str¶: C++: protocols::jd2::SerializedPoseJobOutputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.ShuffleFileSystemJobDistributor¶

Bases: FileSystemJobDistributor

add_batch(*args, **kwargs)¶

Overloaded function.

add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str) -> None
add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str, id: int) -> None

add a new batch ( name will be interpreted as flag_file )

C++: protocols::jd2::JobDistributor::add_batch(const std::string &, unsigned long) –> void

assign(self: pyrosetta.rosetta.protocols.jd2.ShuffleFileSystemJobDistributor, : pyrosetta.rosetta.protocols.jd2.ShuffleFileSystemJobDistributor) → pyrosetta.rosetta.protocols.jd2.ShuffleFileSystemJobDistributor¶: C++: protocols::jd2::ShuffleFileSystemJobDistributor::operator=(const class protocols::jd2::ShuffleFileSystemJobDistributor &) –> class protocols::jd2::ShuffleFileSystemJobDistributor &

current_batch_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

what is the current batch number ? — refers to position in batches_

C++: protocols::jd2::JobDistributor::current_batch_id() const –> unsigned long

current_job(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → protocols::jd2::Job¶

Movers may ask their controlling job distributor for information about the current job.: They may also write information to this job for later output, though this use is now discouraged as the addition of the MultiplePoseMover now means that a single job may include several separate trajectories.

C++: protocols::jd2::JobDistributor::current_job() const –> class std::shared_ptr<class protocols::jd2::Job>

current_job_finished(self: pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor) → None¶: C++: protocols::jd2::FileSystemJobDistributor::current_job_finished() –> void

current_job_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

integer access - which job are we on?

C++: protocols::jd2::JobDistributor::current_job_id() const –> unsigned long

current_output_name(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

Movers may ask their controlling job distributor for the output name as defined by the Job and JobOutputter.

C++: protocols::jd2::JobDistributor::current_output_name() const –> std::string

get_current_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

what is the current batch ? — name refers to the flag-file used for this batch

C++: protocols::jd2::JobDistributor::get_current_batch() const –> std::string

static get_instance() → pyrosetta.rosetta.protocols.jd2.JobDistributor¶: C++: protocols::jd2::JobDistributor::get_instance() –> class protocols::jd2::JobDistributor *

get_new_job_id(self: pyrosetta.rosetta.protocols.jd2.ShuffleFileSystemJobDistributor) → int¶: C++: protocols::jd2::ShuffleFileSystemJobDistributor::get_new_job_id() –> unsigned long

go(self: pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor, mover: pyrosetta.rosetta.protocols.moves.Mover) → None¶: C++: protocols::jd2::FileSystemJobDistributor::go(class std::shared_ptr<class protocols::moves::Mover>) –> void

static has_been_instantiated() → bool¶

Has the job distributor been instantiated?

Returns true for yes and false for no.

Vikram K. Mulligan (vmullig.edu).

C++: protocols::jd2::JobDistributor::has_been_instantiated() –> bool

job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

JobInputter access

C++: protocols::jd2::JobDistributor::job_inputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

job_inputter_input_source(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

The input source for the current JobInputter.

C++: protocols::jd2::JobDistributor::job_inputter_input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::job_outputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

mark_current_job_id_for_repetition(self: pyrosetta.rosetta.protocols.jd2.ShuffleFileSystemJobDistributor) → None¶: C++: protocols::jd2::ShuffleFileSystemJobDistributor::mark_current_job_id_for_repetition() –> void

mpi_finalize(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, finalize: bool) → None¶

should the go() function call MPI_finalize()? It probably should, this is true by default.

C++: protocols::jd2::JobDistributor::mpi_finalize(bool) –> void

next_random_job(self: pyrosetta.rosetta.protocols.jd2.ShuffleFileSystemJobDistributor) → int¶: C++: protocols::jd2::ShuffleFileSystemJobDistributor::next_random_job() –> unsigned long

remove_bad_inputs_from_job_list(self: pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor) → None¶: C++: protocols::jd2::FileSystemJobDistributor::remove_bad_inputs_from_job_list() –> void

restart(self: pyrosetta.rosetta.protocols.jd2.FileSystemJobDistributor) → None¶: C++: protocols::jd2::FileSystemJobDistributor::restart() –> void

set_job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_inputter: pyrosetta.rosetta.protocols.jd2.JobInputter) → None¶

Set the JobInputter and reset the Job list – this is not something you want to do: after go() has been called, but before it has returned.

C++: protocols::jd2::JobDistributor::set_job_inputter(class std::shared_ptr<class protocols::jd2::JobInputter>) –> void

set_job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_outputter: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::set_job_outputter(const class std::shared_ptr<class protocols::jd2::JobOutputter> &) –> void

total_nr_jobs(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶: C++: protocols::jd2::JobDistributor::total_nr_jobs() const –> unsigned long

class pyrosetta.rosetta.protocols.jd2.SilentFileJobInputter¶

Bases: JobInputter

This is the simplest implementation of JobInputter, which reads from -s/-l and SilentFile files.

assign(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobInputter, : pyrosetta.rosetta.protocols.jd2.SilentFileJobInputter) → pyrosetta.rosetta.protocols.jd2.SilentFileJobInputter¶: C++: protocols::jd2::SilentFileJobInputter::operator=(const class protocols::jd2::SilentFileJobInputter &) –> class protocols::jd2::SilentFileJobInputter &

fill_jobs(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobInputter, jobs: pyrosetta.rosetta.protocols.jd2.JobsContainer) → None¶

this function determines what jobs exist from -in::file::silent and: -in::file::tags.

C++: protocols::jd2::SilentFileJobInputter::fill_jobs(class protocols::jd2::JobsContainer &) –> void

get_self_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

Get self owning pointers.

C++: protocols::jd2::JobInputter::get_self_ptr() –> class std::shared_ptr<class protocols::jd2::JobInputter>

get_self_weak_ptr(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → pyrosetta.rosetta.std.weak_ptr_protocols_jd2_JobInputter_t¶

Get self weak pointers.

C++: protocols::jd2::JobInputter::get_self_weak_ptr() –> class std::weak_ptr<class protocols::jd2::JobInputter>

input_source(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobInputter) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

Return the type of input source that the SilentFileJobInputter is currently: using.

Always SILENT_FILE.

C++: protocols::jd2::SilentFileJobInputter::input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

static job_inputter_input_source_to_string(source: pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum) → str¶

call this with input_source() to get the input source of a: particular job inputter

C++: protocols::jd2::JobInputter::job_inputter_input_source_to_string(enum protocols::jd2::JobInputterInputSource::Enum) –> std::string

pose_from_job(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobInputter, pose: pyrosetta.rosetta.core.pose.Pose, job: pyrosetta.rosetta.protocols.jd2.Job) → None¶

this function is responsible for filling the pose reference with: the pose indicated by the job. The Job object (within its InnerJob) contains a PoseCOP. This function needs to either fill the pose reference from the InnerJob or, on first demand of a pose from that InnerJob, instantiate the pose, hand off a COP to the InnerJob, and fill the reference. This implementation uses pose_from_pdb

C++: protocols::jd2::SilentFileJobInputter::pose_from_job(class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) –> void

silent_file_data(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobInputter) → pyrosetta.rosetta.core.io.silent.SilentFileData¶: C++: protocols::jd2::SilentFileJobInputter::silent_file_data() const –> const class core::io::silent::SilentFileData &

struct_from_job(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobInputter, job: pyrosetta.rosetta.protocols.jd2.Job) → pyrosetta.rosetta.core.io.silent.SilentStruct¶

this function returns the SilentStruct that belongs to the given job

C++: protocols::jd2::SilentFileJobInputter::struct_from_job(class std::shared_ptr<class protocols::jd2::Job>) –> const class core::io::silent::SilentStruct &

update_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter, jobs: protocols::jd2::JobsContainer) → None¶

This function is only called by certain JobInputters to update the jobs list after it has already been created.

An example case would be the LargeNstructJobInputter, which uses this function to load additional jobs after the first N have started to come back.

C++: protocols::jd2::JobInputter::update_jobs_list(class std::shared_ptr<class protocols::jd2::JobsContainer>) –> void

updates_jobs_list(self: pyrosetta.rosetta.protocols.jd2.JobInputter) → bool¶

Does this type of JobInputter update the jobs list?

False by default. Override this function in derived classes to make it true.

C++: protocols::jd2::JobInputter::updates_jobs_list() const –> bool

class pyrosetta.rosetta.protocols.jd2.SilentFileJobInputterCreator¶

Bases: JobInputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobInputterCreator, : pyrosetta.rosetta.protocols.jd2.SilentFileJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.SilentFileJobInputterCreator¶: C++: protocols::jd2::SilentFileJobInputterCreator::operator=(const class protocols::jd2::SilentFileJobInputterCreator &) –> class protocols::jd2::SilentFileJobInputterCreator &

create_JobInputter(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobInputterCreator) → pyrosetta.rosetta.protocols.jd2.JobInputter¶: C++: protocols::jd2::SilentFileJobInputterCreator::create_JobInputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobInputterCreator) → str¶: C++: protocols::jd2::SilentFileJobInputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputter¶

Bases: FileJobOutputter

this is a implementation of JobOutputter for silent-file-based output.

add_evaluation(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.PoseEvaluator) → None¶

////////////////////////////// evaluator interface ////////////////////////////////////////////

C++: protocols::jd2::JobOutputter::add_evaluation(class std::shared_ptr<class protocols::evaluation::PoseEvaluator>) –> void

call_output_observers(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

call all output_observers

C++: protocols::jd2::JobOutputter::call_output_observers(const class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) const –> void

clear_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶: C++: protocols::jd2::JobOutputter::clear_evaluators() –> void

evaluate(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, pss: pyrosetta.rosetta.core.io.silent.SilentStruct) → None¶: C++: protocols::jd2::JobOutputter::evaluate(class core::pose::Pose &, std::string, class core::io::silent::SilentStruct &) const –> void

evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator¶: C++: protocols::jd2::JobOutputter::evaluators() const –> class std::shared_ptr<const class protocols::evaluation::MetaPoseEvaluator>

file(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter, job: protocols::jd2::Job, data: str) → None¶

this function takes a string and writes it to disk (separately from Tracer output).

C++: protocols::jd2::FileJobOutputter::file(class std::shared_ptr<const class protocols::jd2::Job>, const std::string &) –> void

filename(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputter, : pyrosetta.rosetta.protocols.jd2.Job) → str¶: C++: protocols::jd2::SilentFileJobOutputter::filename(class std::shared_ptr<const class protocols::jd2::Job>) const –> std::string

final_pose(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) → None¶

///////////////////////////creating output functions/////////////////////////////////////////

this function outputs the final result of a job.

C++: protocols::jd2::SilentFileJobOutputter::final_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &) –> void

flush(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputter) → None¶

this function flushes any internal buffers - see parent class for explanation

C++: protocols::jd2::SilentFileJobOutputter::flush() –> void

job_has_completed(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job) → bool¶

this function is not used for output, but it: belongs here since it needs to check the same output locations as the class normally writes to. This class checks wherever output goes to see if the job’s expected output already exists (on disk or whatever). This is the most basic form of checkpointing.

C++: protocols::jd2::SilentFileJobOutputter::job_has_completed(class std::shared_ptr<const class protocols::jd2::Job>) –> bool

other_pose(*args, **kwargs)¶

Overloaded function.

other_pose(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int, score_only: bool) -> None

this function is intended for saving: mid-protocol poses; for example the final centroid structure in a combined centroid/fullatom protocol. —>these go to file silent_filename+tag

C++: protocols::jd2::SilentFileJobOutputter::other_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &, int, bool) –> void

output_name(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputter, job: pyrosetta.rosetta.protocols.jd2.Job) → str¶

this is the master function for determining the: unique output identifier for a job

C++: protocols::jd2::SilentFileJobOutputter::output_name(class std::shared_ptr<const class protocols::jd2::Job>) –> std::string

scorefile_name(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → pyrosetta.rosetta.utility.file.FileName¶: C++: protocols::jd2::FileJobOutputter::scorefile_name() –> const class utility::file::FileName &

set_defaults(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → None¶: C++: protocols::jd2::FileJobOutputter::set_defaults() –> void

set_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator) → None¶: C++: protocols::jd2::JobOutputter::set_evaluators(const class protocols::evaluation::MetaPoseEvaluator &) –> void

set_forced_silent_struct_type(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputter, : str) → None¶: C++: protocols::jd2::SilentFileJobOutputter::set_forced_silent_struct_type(const std::string &) –> void

set_silent_file_name(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputter, name: pyrosetta.rosetta.utility.file.FileName) → None¶: C++: protocols::jd2::SilentFileJobOutputter::set_silent_file_name(class utility::file::FileName) –> void

set_write_no_structures(*args, **kwargs)¶

Overloaded function.

set_write_no_structures(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputter) -> None
set_write_no_structures(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputter, value: bool) -> None

C++: protocols::jd2::SilentFileJobOutputter::set_write_no_structures(bool) –> void

set_write_separate_scorefile(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputter, write_separate_scorefile: bool) → None¶: C++: protocols::jd2::SilentFileJobOutputter::set_write_separate_scorefile(bool) –> void

starting_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.core.pose.Pose) → None¶

optionally pass a starting (reference) pose to a JobOutputter for later comparison: purposes and/or as interface for initializing evaluators

C++: protocols::jd2::JobOutputter::starting_pose(const class core::pose::Pose &) –> void

write_scorefile(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → bool¶: C++: protocols::jd2::FileJobOutputter::write_scorefile() const –> bool

class pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputterCreator¶

Bases: JobOutputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputterCreator, : pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputterCreator¶: C++: protocols::jd2::SilentFileJobOutputterCreator::operator=(const class protocols::jd2::SilentFileJobOutputterCreator &) –> class protocols::jd2::SilentFileJobOutputterCreator &

create_JobOutputter(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶: C++: protocols::jd2::SilentFileJobOutputterCreator::create_JobOutputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.SilentFileJobOutputterCreator) → str¶: C++: protocols::jd2::SilentFileJobOutputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.SingleFileBuffer¶

Bases: pybind11_object

this is a implementation of Buffer for silent-file-based output.

assign(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer, : pyrosetta.rosetta.protocols.jd2.SingleFileBuffer) → pyrosetta.rosetta.protocols.jd2.SingleFileBuffer¶: C++: protocols::jd2::SingleFileBuffer::operator=(const class protocols::jd2::SingleFileBuffer &) –> class protocols::jd2::SingleFileBuffer &

block(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer, slave: int) → None¶: C++: protocols::jd2::SingleFileBuffer::block(unsigned long) –> void

close(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer, slave: int) → None¶: C++: protocols::jd2::SingleFileBuffer::close(unsigned long) –> void

filename(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer) → str¶: C++: protocols::jd2::SingleFileBuffer::filename() –> const std::string &

flush(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer, slave: int) → None¶: C++: protocols::jd2::SingleFileBuffer::flush(unsigned long) –> void

has_open_slaves(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer) → bool¶: C++: protocols::jd2::SingleFileBuffer::has_open_slaves() const –> bool

length(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer, slave: int) → int¶: C++: protocols::jd2::SingleFileBuffer::length(unsigned long) –> unsigned long

nr_open_slaves(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer) → int¶: C++: protocols::jd2::SingleFileBuffer::nr_open_slaves() const –> unsigned long

store_line(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer, slave: int, channel: int, line: str) → None¶: C++: protocols::jd2::SingleFileBuffer::store_line(unsigned long, unsigned long, const std::string &) –> void

write_lines(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer, : pyrosetta.rosetta.utility.vector1_std_string) → None¶: C++: protocols::jd2::SingleFileBuffer::write_lines(const class utility::vector1<std::string, class std::allocator<std::string > > &) –> void

class pyrosetta.rosetta.protocols.jd2.VectorPoseJobDistributor¶

Bases: JobDistributor

Job distributor subclass for running RECON multistate design Takes in all input poses from the command line and passes them to any mover or filter that derives from VectorPoseMover or VectorPoseFilter, meaning that it is able to receive and operate on multiple poses simultaneously. Only accessible through recon application.

add_batch(*args, **kwargs)¶

Overloaded function.

add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str) -> None
add_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, : str, id: int) -> None

add a new batch ( name will be interpreted as flag_file )

C++: protocols::jd2::JobDistributor::add_batch(const std::string &, unsigned long) –> void

apply_parsed_protocol_mpi(self: pyrosetta.rosetta.protocols.jd2.VectorPoseJobDistributor, pose: pyrosetta.rosetta.core.pose.Pose, protocol: protocols::rosetta_scripts::ParsedProtocol) → bool¶: C++: protocols::jd2::VectorPoseJobDistributor::apply_parsed_protocol_mpi(class std::shared_ptr<class core::pose::Pose> &, class std::shared_ptr<class protocols::rosetta_scripts::ParsedProtocol> &) –> bool

assign(self: pyrosetta.rosetta.protocols.jd2.VectorPoseJobDistributor, : pyrosetta.rosetta.protocols.jd2.VectorPoseJobDistributor) → pyrosetta.rosetta.protocols.jd2.VectorPoseJobDistributor¶: C++: protocols::jd2::VectorPoseJobDistributor::operator=(const class protocols::jd2::VectorPoseJobDistributor &) –> class protocols::jd2::VectorPoseJobDistributor &

current_batch_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

what is the current batch number ? — refers to position in batches_

C++: protocols::jd2::JobDistributor::current_batch_id() const –> unsigned long

current_job(self: pyrosetta.rosetta.protocols.jd2.VectorPoseJobDistributor) → pyrosetta.rosetta.protocols.jd2.Job¶: C++: protocols::jd2::VectorPoseJobDistributor::current_job() const –> class std::shared_ptr<class protocols::jd2::Job>

current_job_id(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶

integer access - which job are we on?

C++: protocols::jd2::JobDistributor::current_job_id() const –> unsigned long

current_output_name(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

Movers may ask their controlling job distributor for the output name as defined by the Job and JobOutputter.

C++: protocols::jd2::JobDistributor::current_output_name() const –> std::string

get_current_batch(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → str¶

what is the current batch ? — name refers to the flag-file used for this batch

C++: protocols::jd2::JobDistributor::get_current_batch() const –> std::string

static get_instance() → pyrosetta.rosetta.protocols.jd2.JobDistributor¶: C++: protocols::jd2::JobDistributor::get_instance() –> class protocols::jd2::JobDistributor *

get_new_job_id(self: pyrosetta.rosetta.protocols.jd2.VectorPoseJobDistributor) → int¶: C++: protocols::jd2::VectorPoseJobDistributor::get_new_job_id() –> unsigned long

go(self: pyrosetta.rosetta.protocols.jd2.VectorPoseJobDistributor, mover: pyrosetta.rosetta.protocols.moves.Mover) → None¶: C++: protocols::jd2::VectorPoseJobDistributor::go(class std::shared_ptr<class protocols::moves::Mover>) –> void

go_mpi(self: pyrosetta.rosetta.protocols.jd2.VectorPoseJobDistributor, mover: pyrosetta.rosetta.protocols.moves.Mover) → None¶: C++: protocols::jd2::VectorPoseJobDistributor::go_mpi(class std::shared_ptr<class protocols::moves::Mover>) –> void

go_serial(self: pyrosetta.rosetta.protocols.jd2.VectorPoseJobDistributor, mover: pyrosetta.rosetta.protocols.moves.Mover) → None¶: C++: protocols::jd2::VectorPoseJobDistributor::go_serial(class std::shared_ptr<class protocols::moves::Mover>) –> void

handle_interrupt(self: pyrosetta.rosetta.protocols.jd2.VectorPoseJobDistributor) → None¶: C++: protocols::jd2::VectorPoseJobDistributor::handle_interrupt() –> void

static has_been_instantiated() → bool¶

Has the job distributor been instantiated?

Returns true for yes and false for no.

Vikram K. Mulligan (vmullig.edu).

C++: protocols::jd2::JobDistributor::has_been_instantiated() –> bool

job_failed(self: pyrosetta.rosetta.protocols.jd2.VectorPoseJobDistributor, : pyrosetta.rosetta.core.pose.Pose, : bool) → None¶: C++: protocols::jd2::VectorPoseJobDistributor::job_failed(class core::pose::Pose &, bool) –> void

job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputter¶

JobInputter access

C++: protocols::jd2::JobDistributor::job_inputter() const –> class std::shared_ptr<class protocols::jd2::JobInputter>

job_inputter_input_source(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobInputterInputSource.Enum¶

The input source for the current JobInputter.

C++: protocols::jd2::JobDistributor::job_inputter_input_source() const –> enum protocols::jd2::JobInputterInputSource::Enum

job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::job_outputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

mark_current_job_id_for_repetition(self: pyrosetta.rosetta.protocols.jd2.VectorPoseJobDistributor) → None¶: C++: protocols::jd2::VectorPoseJobDistributor::mark_current_job_id_for_repetition() –> void

mpi_finalize(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, finalize: bool) → None¶

should the go() function call MPI_finalize()? It probably should, this is true by default.

C++: protocols::jd2::JobDistributor::mpi_finalize(bool) –> void

restart(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → None¶: C++: protocols::jd2::JobDistributor::restart() –> void

set_job_inputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_inputter: pyrosetta.rosetta.protocols.jd2.JobInputter) → None¶

Set the JobInputter and reset the Job list – this is not something you want to do: after go() has been called, but before it has returned.

C++: protocols::jd2::JobDistributor::set_job_inputter(class std::shared_ptr<class protocols::jd2::JobInputter>) –> void

set_job_outputter(self: pyrosetta.rosetta.protocols.jd2.JobDistributor, new_job_outputter: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

Movers (or derived classes) may ask for the JobOutputter

C++: protocols::jd2::JobDistributor::set_job_outputter(const class std::shared_ptr<class protocols::jd2::JobOutputter> &) –> void

total_nr_jobs(self: pyrosetta.rosetta.protocols.jd2.JobDistributor) → int¶: C++: protocols::jd2::JobDistributor::total_nr_jobs() const –> unsigned long

class pyrosetta.rosetta.protocols.jd2.WriteFileSFB¶

Bases: SingleFileBuffer

assign(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer, : pyrosetta.rosetta.protocols.jd2.SingleFileBuffer) → pyrosetta.rosetta.protocols.jd2.SingleFileBuffer¶: C++: protocols::jd2::SingleFileBuffer::operator=(const class protocols::jd2::SingleFileBuffer &) –> class protocols::jd2::SingleFileBuffer &

block(self: pyrosetta.rosetta.protocols.jd2.WriteFileSFB, slave: int) → None¶: C++: protocols::jd2::WriteFileSFB::block(unsigned long) –> void

close(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer, slave: int) → None¶: C++: protocols::jd2::SingleFileBuffer::close(unsigned long) –> void

filename(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer) → str¶: C++: protocols::jd2::SingleFileBuffer::filename() –> const std::string &

flush(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer, slave: int) → None¶: C++: protocols::jd2::SingleFileBuffer::flush(unsigned long) –> void

has_open_slaves(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer) → bool¶: C++: protocols::jd2::SingleFileBuffer::has_open_slaves() const –> bool

length(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer, slave: int) → int¶: C++: protocols::jd2::SingleFileBuffer::length(unsigned long) –> unsigned long

nr_open_slaves(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer) → int¶: C++: protocols::jd2::SingleFileBuffer::nr_open_slaves() const –> unsigned long

store_line(self: pyrosetta.rosetta.protocols.jd2.SingleFileBuffer, slave: int, channel: int, line: str) → None¶: C++: protocols::jd2::SingleFileBuffer::store_line(unsigned long, unsigned long, const std::string &) –> void

write_lines(self: pyrosetta.rosetta.protocols.jd2.WriteFileSFB, : pyrosetta.rosetta.utility.vector1_std_string) → None¶: C++: protocols::jd2::WriteFileSFB::write_lines(const class utility::vector1<std::string, class std::allocator<std::string > > &) –> void

class pyrosetta.rosetta.protocols.jd2.WriteOut_MpiFileBuffer¶

Bases: MpiFileBuffer

assign(self: pyrosetta.rosetta.protocols.jd2.WriteOut_MpiFileBuffer, : pyrosetta.rosetta.protocols.jd2.WriteOut_MpiFileBuffer) → pyrosetta.rosetta.protocols.jd2.WriteOut_MpiFileBuffer¶: C++: protocols::jd2::WriteOut_MpiFileBuffer::operator=(const class protocols::jd2::WriteOut_MpiFileBuffer &) –> class protocols::jd2::WriteOut_MpiFileBuffer &

block_file(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer, filename: str) → None¶: C++: protocols::jd2::MpiFileBuffer::block_file(const std::string &) –> void

close_file(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer, fname: str) → bool¶: C++: protocols::jd2::MpiFileBuffer::close_file(std::string) –> bool

garbage_collection(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer) → None¶: C++: protocols::jd2::MpiFileBuffer::garbage_collection() –> void

release_file(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer, filename: str) → None¶: C++: protocols::jd2::MpiFileBuffer::release_file(std::string) –> void

run(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer) → None¶: C++: protocols::jd2::MpiFileBuffer::run() –> void

set_SlaveCanOpenFile(*args, **kwargs)¶

Overloaded function.

set_SlaveCanOpenFile(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer) -> None
set_SlaveCanOpenFile(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer, setting: bool) -> None

C++: protocols::jd2::MpiFileBuffer::set_SlaveCanOpenFile(bool) –> void

stop(self: pyrosetta.rosetta.protocols.jd2.MpiFileBuffer) → None¶: C++: protocols::jd2::MpiFileBuffer::stop() –> void

pyrosetta.rosetta.protocols.jd2.add_current_job_data_to_ss(ss: pyrosetta.rosetta.core.io.silent.SilentStruct) → None¶: C++: protocols::jd2::add_current_job_data_to_ss(class std::shared_ptr<class core::io::silent::SilentStruct>) –> void

pyrosetta.rosetta.protocols.jd2.add_job_data_to_ss(ss: pyrosetta.rosetta.core.io.silent.SilentStruct, job_op: pyrosetta.rosetta.protocols.jd2.Job) → None¶: C++: protocols::jd2::add_job_data_to_ss(class std::shared_ptr<class core::io::silent::SilentStruct>, class std::shared_ptr<const class protocols::jd2::Job>) –> void

pyrosetta.rosetta.protocols.jd2.add_string_real_pair_to_current_job(string_in: str, real_in: float) → None¶

add a string/real pair

C++: protocols::jd2::add_string_real_pair_to_current_job(const std::string &, double) –> void

pyrosetta.rosetta.protocols.jd2.add_string_string_pair_to_current_job(string1: str, string2: str) → None¶

add a string/string pair

C++: protocols::jd2::add_string_string_pair_to_current_job(const std::string &, const std::string &) –> void

pyrosetta.rosetta.protocols.jd2.add_string_to_current_job(string_in: str) → None¶

add output string

C++: protocols::jd2::add_string_to_current_job(const std::string &) –> void

pyrosetta.rosetta.protocols.jd2.add_strings_to_current_job(strings: pyrosetta.rosetta.std.list_std_string_t) → None¶

add output strings

C++: protocols::jd2::add_strings_to_current_job(const class std::list<std::string, class std::allocator<std::string > > &) –> void

pyrosetta.rosetta.protocols.jd2.current_batch() → str¶: C++: protocols::jd2::current_batch() –> std::string

pyrosetta.rosetta.protocols.jd2.current_batch_id() → int¶: C++: protocols::jd2::current_batch_id() –> unsigned long

pyrosetta.rosetta.protocols.jd2.current_input_tag() → str¶

What is the tag of the current input structure?

C++: protocols::jd2::current_input_tag() –> std::string

pyrosetta.rosetta.protocols.jd2.current_nstruct_index() → int¶

What ‘nstruct’ value are we currently processing?

C++: protocols::jd2::current_nstruct_index() –> unsigned long

pyrosetta.rosetta.protocols.jd2.current_output_filename() → str¶

call the ‘filename’ accessor of the current job-distributor with the current job

C++: protocols::jd2::current_output_filename() –> std::string

pyrosetta.rosetta.protocols.jd2.current_output_name() → str¶

gets used output name of pose: ask jd for current-job —> ask jobOutputter for name of this job

C++: protocols::jd2::current_output_name() –> std::string

pyrosetta.rosetta.protocols.jd2.current_replica() → int¶

returns 0 if no replicas (i.e., multiple processes per job ): otherwise it returns the sub-rank of the process within the job starting at 1

C++: protocols::jd2::current_replica() –> unsigned long

pyrosetta.rosetta.protocols.jd2.get_current_job() → pyrosetta.rosetta.protocols.jd2.Job¶: C++: protocols::jd2::get_current_job() –> class std::shared_ptr<class protocols::jd2::Job>

pyrosetta.rosetta.protocols.jd2.get_current_jobs_starting_pose() → pyrosetta.rosetta.core.pose.Pose¶

Get the starting structure for the current run.: Will return a null pointer if that is not possible.

C++: protocols::jd2::get_current_jobs_starting_pose() –> class std::shared_ptr<const class core::pose::Pose>

pyrosetta.rosetta.protocols.jd2.get_string_real_pairs_from_current_job() → pyrosetta.rosetta.std.map_std_string_double¶: C++: protocols::jd2::get_string_real_pairs_from_current_job() –> class std::map<std::string, double, struct std::less<std::string >, class std::allocator<struct std::pair<const std::string, double> > >

pyrosetta.rosetta.protocols.jd2.get_string_string_pairs_from_current_job() → pyrosetta.rosetta.std.map_std_string_std_string¶: C++: protocols::jd2::get_string_string_pairs_from_current_job() –> class std::map<std::string, std::string, struct std::less<std::string >, class std::allocator<struct std::pair<const std::string, std::string > > >

pyrosetta.rosetta.protocols.jd2.get_strings_from_current_job() → pyrosetta.rosetta.std.list_std_string_t¶: C++: protocols::jd2::get_strings_from_current_job() –> class std::list<std::string, class std::allocator<std::string > >

pyrosetta.rosetta.protocols.jd2.input_pdb_files_from_command_line() → pyrosetta.rosetta.utility.vector1_utility_file_FileName¶

Read the -s and -l flags to get a list of PDB files that should be: read in and operated upon.

C++: protocols::jd2::input_pdb_files_from_command_line() –> class utility::vector1<class utility::file::FileName, class std::allocator<class utility::file::FileName> >

pyrosetta.rosetta.protocols.jd2.jd2_used() → bool¶

is this application running with JD2? Useful for code that might not be running under JD2.

This works by checking whether the JD2 job distributor has been instantiated. If it has not, then it returns false. If it has, then it interrogates the job distributor for information about whether it’s a dummy job distributor (in which case it returns false). If it is not a dummy job distributor, it returns true.

Can return a false negative if the job distributor has not yet been instantiated!

C++: protocols::jd2::jd2_used() –> bool

pyrosetta.rosetta.protocols.jd2.max_nstruct_index() → int¶

What’s the maximum nstruct we’re processing?

C++: protocols::jd2::max_nstruct_index() –> unsigned long

class pyrosetta.rosetta.protocols.jd2.mmCIFJobOutputter¶

Bases: wwPDBJobOutputter

outputs mmCIFs and associated files, uncompressed.

add_evaluation(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.PoseEvaluator) → None¶

////////////////////////////// evaluator interface ////////////////////////////////////////////

C++: protocols::jd2::JobOutputter::add_evaluation(class std::shared_ptr<class protocols::evaluation::PoseEvaluator>) –> void

call_output_observers(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

call all output_observers

C++: protocols::jd2::JobOutputter::call_output_observers(const class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) const –> void

clear_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶: C++: protocols::jd2::JobOutputter::clear_evaluators() –> void

evaluate(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, pss: pyrosetta.rosetta.core.io.silent.SilentStruct) → None¶: C++: protocols::jd2::JobOutputter::evaluate(class core::pose::Pose &, std::string, class core::io::silent::SilentStruct &) const –> void

evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator¶: C++: protocols::jd2::JobOutputter::evaluators() const –> class std::shared_ptr<const class protocols::evaluation::MetaPoseEvaluator>

file(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter, job: protocols::jd2::Job, data: str) → None¶

this function takes a string and writes it to disk (separately from Tracer output).

C++: protocols::jd2::FileJobOutputter::file(class std::shared_ptr<const class protocols::jd2::Job>, const std::string &) –> void

filename(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : protocols::jd2::Job) → str¶: C++: protocols::jd2::JobOutputter::filename(class std::shared_ptr<const class protocols::jd2::Job>) const –> std::string

final_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) → None¶

this function outputs the final result of a job. This implementation will write a wwPDB-format file (plus scores). It calls a pure virtual so that child classes can write PDB or mmCIF format.

C++: protocols::jd2::wwPDBJobOutputter::final_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &) –> void

flush(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

this function is meant to be redefined in child classes to allow for flushing of memory buffers.

Here’s the long version: The SilentFileJobOutputter wanted to buffer output, but needed to guaruntee that the output would be flushed at end of runtime. The original implementation was to A) bend over backward to ensure that the destructor was run (JobOutputter lives inside static JobDistributor, which was previously not destructed because it’s static) and B) flush the buffers in the destructor. This caused a problem because the buffer-flushing tried to use the Tracers, which had already been destructed…boom crash.

New solution: re-forbid use of destructors within the static JobDistributor system, and create a flush function to force this stuff out. So here it is:

C++: protocols::jd2::JobOutputter::flush() –> void

job_has_completed(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job) → bool¶

this function is not used for output, but it belongs here since it needs to check the same output locations as the class normally writes to. This class checks wherever output goes to see if the job’s expected output already exists (on disk or whatever). This is the most basic form of checkpointing. The base implementation looks for a pdb/cif with the job’s name already in existence.

C++: protocols::jd2::wwPDBJobOutputter::job_has_completed(class std::shared_ptr<const class protocols::jd2::Job>) –> bool

other_pose(*args, **kwargs)¶

Overloaded function.

other_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int, score_only: bool) -> None

this function is intended for saving mid-protocol poses; for example the final centroid structure in a combined centroid/fullatom protocol. This implementation will write a wwPDB-format file (plus scores). It calls a pure virtual so that child classes can write PDB or mmCIF format.

C++: protocols::jd2::wwPDBJobOutputter::other_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &, int, bool) –> void

output_name(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job) → str¶

this is the master function for determining the unique output identifier for a job

C++: protocols::jd2::wwPDBJobOutputter::output_name(class std::shared_ptr<const class protocols::jd2::Job>) –> std::string

scorefile_name(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → pyrosetta.rosetta.utility.file.FileName¶: C++: protocols::jd2::FileJobOutputter::scorefile_name() –> const class utility::file::FileName &

set_defaults(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → None¶: C++: protocols::jd2::FileJobOutputter::set_defaults() –> void

set_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator) → None¶: C++: protocols::jd2::JobOutputter::set_evaluators(const class protocols::evaluation::MetaPoseEvaluator &) –> void

starting_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.core.pose.Pose) → None¶

optionally pass a starting (reference) pose to a JobOutputter for later comparison: purposes and/or as interface for initializing evaluators

C++: protocols::jd2::JobOutputter::starting_pose(const class core::pose::Pose &) –> void

write_scorefile(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → bool¶: C++: protocols::jd2::FileJobOutputter::write_scorefile() const –> bool

class pyrosetta.rosetta.protocols.jd2.mmCIFJobOutputterCreator¶

Bases: JobOutputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.mmCIFJobOutputterCreator, : pyrosetta.rosetta.protocols.jd2.mmCIFJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.mmCIFJobOutputterCreator¶: C++: protocols::jd2::mmCIFJobOutputterCreator::operator=(const class protocols::jd2::mmCIFJobOutputterCreator &) –> class protocols::jd2::mmCIFJobOutputterCreator &

create_JobOutputter(self: pyrosetta.rosetta.protocols.jd2.mmCIFJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶: C++: protocols::jd2::mmCIFJobOutputterCreator::create_JobOutputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.mmCIFJobOutputterCreator) → str¶: C++: protocols::jd2::mmCIFJobOutputterCreator::keyname() const –> std::string

class pyrosetta.rosetta.protocols.jd2.mmtfJobOutputter¶

Bases: wwPDBJobOutputter

outputs mmtfs and associated files, uncompressed.

add_evaluation(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.PoseEvaluator) → None¶

////////////////////////////// evaluator interface ////////////////////////////////////////////

C++: protocols::jd2::JobOutputter::add_evaluation(class std::shared_ptr<class protocols::evaluation::PoseEvaluator>) –> void

call_output_observers(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

call all output_observers

C++: protocols::jd2::JobOutputter::call_output_observers(const class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) const –> void

clear_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶: C++: protocols::jd2::JobOutputter::clear_evaluators() –> void

evaluate(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, pss: pyrosetta.rosetta.core.io.silent.SilentStruct) → None¶: C++: protocols::jd2::JobOutputter::evaluate(class core::pose::Pose &, std::string, class core::io::silent::SilentStruct &) const –> void

evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator¶: C++: protocols::jd2::JobOutputter::evaluators() const –> class std::shared_ptr<const class protocols::evaluation::MetaPoseEvaluator>

file(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter, job: protocols::jd2::Job, data: str) → None¶

this function takes a string and writes it to disk (separately from Tracer output).

C++: protocols::jd2::FileJobOutputter::file(class std::shared_ptr<const class protocols::jd2::Job>, const std::string &) –> void

filename(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : protocols::jd2::Job) → str¶: C++: protocols::jd2::JobOutputter::filename(class std::shared_ptr<const class protocols::jd2::Job>) const –> std::string

final_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) → None¶

this function outputs the final result of a job. This implementation will write a wwPDB-format file (plus scores). It calls a pure virtual so that child classes can write PDB or mmCIF format.

C++: protocols::jd2::wwPDBJobOutputter::final_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &) –> void

flush(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

this function is meant to be redefined in child classes to allow for flushing of memory buffers.

Here’s the long version: The SilentFileJobOutputter wanted to buffer output, but needed to guaruntee that the output would be flushed at end of runtime. The original implementation was to A) bend over backward to ensure that the destructor was run (JobOutputter lives inside static JobDistributor, which was previously not destructed because it’s static) and B) flush the buffers in the destructor. This caused a problem because the buffer-flushing tried to use the Tracers, which had already been destructed…boom crash.

New solution: re-forbid use of destructors within the static JobDistributor system, and create a flush function to force this stuff out. So here it is:

C++: protocols::jd2::JobOutputter::flush() –> void

job_has_completed(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job) → bool¶

this function is not used for output, but it belongs here since it needs to check the same output locations as the class normally writes to. This class checks wherever output goes to see if the job’s expected output already exists (on disk or whatever). This is the most basic form of checkpointing. The base implementation looks for a pdb/cif with the job’s name already in existence.

C++: protocols::jd2::wwPDBJobOutputter::job_has_completed(class std::shared_ptr<const class protocols::jd2::Job>) –> bool

other_pose(*args, **kwargs)¶

Overloaded function.

other_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int, score_only: bool) -> None

this function is intended for saving mid-protocol poses; for example the final centroid structure in a combined centroid/fullatom protocol. This implementation will write a wwPDB-format file (plus scores). It calls a pure virtual so that child classes can write PDB or mmCIF format.

C++: protocols::jd2::wwPDBJobOutputter::other_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &, int, bool) –> void

output_name(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job) → str¶

this is the master function for determining the unique output identifier for a job

C++: protocols::jd2::wwPDBJobOutputter::output_name(class std::shared_ptr<const class protocols::jd2::Job>) –> std::string

scorefile_name(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → pyrosetta.rosetta.utility.file.FileName¶: C++: protocols::jd2::FileJobOutputter::scorefile_name() –> const class utility::file::FileName &

set_defaults(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → None¶: C++: protocols::jd2::FileJobOutputter::set_defaults() –> void

set_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator) → None¶: C++: protocols::jd2::JobOutputter::set_evaluators(const class protocols::evaluation::MetaPoseEvaluator &) –> void

starting_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.core.pose.Pose) → None¶

optionally pass a starting (reference) pose to a JobOutputter for later comparison: purposes and/or as interface for initializing evaluators

C++: protocols::jd2::JobOutputter::starting_pose(const class core::pose::Pose &) –> void

write_scorefile(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → bool¶: C++: protocols::jd2::FileJobOutputter::write_scorefile() const –> bool

class pyrosetta.rosetta.protocols.jd2.mmtfJobOutputterCreator¶

Bases: JobOutputterCreator

assign(self: pyrosetta.rosetta.protocols.jd2.mmtfJobOutputterCreator, : pyrosetta.rosetta.protocols.jd2.mmtfJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.mmtfJobOutputterCreator¶: C++: protocols::jd2::mmtfJobOutputterCreator::operator=(const class protocols::jd2::mmtfJobOutputterCreator &) –> class protocols::jd2::mmtfJobOutputterCreator &

create_JobOutputter(self: pyrosetta.rosetta.protocols.jd2.mmtfJobOutputterCreator) → pyrosetta.rosetta.protocols.jd2.JobOutputter¶: C++: protocols::jd2::mmtfJobOutputterCreator::create_JobOutputter() const –> class std::shared_ptr<class protocols::jd2::JobOutputter>

keyname(self: pyrosetta.rosetta.protocols.jd2.mmtfJobOutputterCreator) → str¶: C++: protocols::jd2::mmtfJobOutputterCreator::keyname() const –> std::string

pyrosetta.rosetta.protocols.jd2.options_for_set_native_in_mover(opts: pyrosetta.rosetta.std.list_utility_keys_VariantKey_utility_options_OptionKey_t) → None¶

Companion function for set_native_in_mover that reports on: the options that are read out of the (possibly-local) option collection

C++: protocols::jd2::options_for_set_native_in_mover(class std::list<class utility::keys::VariantKey<class utility::options::OptionKey>, class std::allocator<class utility::keys::VariantKey<class utility::options::OptionKey> > > &) –> void

pyrosetta.rosetta.protocols.jd2.output_intermediate_pose(*args, **kwargs)¶

Overloaded function.

output_intermediate_pose(pose: pyrosetta.rosetta.core.pose.Pose, stage_tag: str) -> None
output_intermediate_pose(pose: pyrosetta.rosetta.core.pose.Pose, stage_tag: str, copy_count: int) -> None
output_intermediate_pose(pose: pyrosetta.rosetta.core.pose.Pose, stage_tag: str, copy_count: int, score_only: bool) -> None

writes pose to intermediate-scorefile using current Job and JobOutputter ..

copy count is used if multiple poses with same job-tag are written as for instance into a trajectory.
-1 indicates no copy count >=0 copy_count will be attached as zerofilled postfix to job-tag

C++: protocols::jd2::output_intermediate_pose(const class core::pose::Pose &, const std::string &, int, bool) –> void

pyrosetta.rosetta.protocols.jd2.register_options() → None¶: C++: protocols::jd2::register_options() –> void

pyrosetta.rosetta.protocols.jd2.set_native_in_mover(*args, **kwargs)¶

Overloaded function.

set_native_in_mover(mover: pyrosetta.rosetta.protocols.moves.Mover) -> None

Set the “native” for the Mover by reading from the global option collection

C++: protocols::jd2::set_native_in_mover(class protocols::moves::Mover &) –> void

set_native_in_mover(mover: pyrosetta.rosetta.protocols.moves.Mover, options: pyrosetta.rosetta.utility.options.OptionCollection) -> None

Set the “native” for the Mover by reading from a possibly-local option collection

C++: protocols::jd2::set_native_in_mover(class protocols::moves::Mover &, const class utility::options::OptionCollection &) –> void

pyrosetta.rosetta.protocols.jd2.write_score_tracer(pose_in: pyrosetta.rosetta.core.pose.Pose, tag: str) → None¶: C++: protocols::jd2::write_score_tracer(const class core::pose::Pose &, std::string) –> void

class pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter¶

Bases: FileJobOutputter

this simplest implementation of JobOutputter outputs raw wwPDBs and associated files, uncompressed.

add_evaluation(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.PoseEvaluator) → None¶

////////////////////////////// evaluator interface ////////////////////////////////////////////

C++: protocols::jd2::JobOutputter::add_evaluation(class std::shared_ptr<class protocols::evaluation::PoseEvaluator>) –> void

call_output_observers(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, job: protocols::jd2::Job) → None¶

call all output_observers

C++: protocols::jd2::JobOutputter::call_output_observers(const class core::pose::Pose &, class std::shared_ptr<class protocols::jd2::Job>) const –> void

clear_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶: C++: protocols::jd2::JobOutputter::clear_evaluators() –> void

evaluate(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, pss: pyrosetta.rosetta.core.io.silent.SilentStruct) → None¶: C++: protocols::jd2::JobOutputter::evaluate(class core::pose::Pose &, std::string, class core::io::silent::SilentStruct &) const –> void

evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator¶: C++: protocols::jd2::JobOutputter::evaluators() const –> class std::shared_ptr<const class protocols::evaluation::MetaPoseEvaluator>

file(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter, job: protocols::jd2::Job, data: str) → None¶

this function takes a string and writes it to disk (separately from Tracer output).

C++: protocols::jd2::FileJobOutputter::file(class std::shared_ptr<const class protocols::jd2::Job>, const std::string &) –> void

filename(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : protocols::jd2::Job) → str¶: C++: protocols::jd2::JobOutputter::filename(class std::shared_ptr<const class protocols::jd2::Job>) const –> std::string

final_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) → None¶

this function outputs the final result of a job. This implementation will write a wwPDB-format file (plus scores). It calls a pure virtual so that child classes can write PDB or mmCIF format.

C++: protocols::jd2::wwPDBJobOutputter::final_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &) –> void

flush(self: pyrosetta.rosetta.protocols.jd2.JobOutputter) → None¶

this function is meant to be redefined in child classes to allow for flushing of memory buffers.

Here’s the long version: The SilentFileJobOutputter wanted to buffer output, but needed to guaruntee that the output would be flushed at end of runtime. The original implementation was to A) bend over backward to ensure that the destructor was run (JobOutputter lives inside static JobDistributor, which was previously not destructed because it’s static) and B) flush the buffers in the destructor. This caused a problem because the buffer-flushing tried to use the Tracers, which had already been destructed…boom crash.

New solution: re-forbid use of destructors within the static JobDistributor system, and create a flush function to force this stuff out. So here it is:

C++: protocols::jd2::JobOutputter::flush() –> void

job_has_completed(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job) → bool¶

this function is not used for output, but it belongs here since it needs to check the same output locations as the class normally writes to. This class checks wherever output goes to see if the job’s expected output already exists (on disk or whatever). This is the most basic form of checkpointing. The base implementation looks for a pdb/cif with the job’s name already in existence.

C++: protocols::jd2::wwPDBJobOutputter::job_has_completed(class std::shared_ptr<const class protocols::jd2::Job>) –> bool

other_pose(*args, **kwargs)¶

Overloaded function.

other_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int) -> None
other_pose(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job, pose: pyrosetta.rosetta.core.pose.Pose, tag: str, copy_count: int, score_only: bool) -> None

this function is intended for saving mid-protocol poses; for example the final centroid structure in a combined centroid/fullatom protocol. This implementation will write a wwPDB-format file (plus scores). It calls a pure virtual so that child classes can write PDB or mmCIF format.

C++: protocols::jd2::wwPDBJobOutputter::other_pose(class std::shared_ptr<class protocols::jd2::Job>, const class core::pose::Pose &, const std::string &, int, bool) –> void

output_name(self: pyrosetta.rosetta.protocols.jd2.wwPDBJobOutputter, job: protocols::jd2::Job) → str¶

this is the master function for determining the unique output identifier for a job

C++: protocols::jd2::wwPDBJobOutputter::output_name(class std::shared_ptr<const class protocols::jd2::Job>) –> std::string

scorefile_name(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → pyrosetta.rosetta.utility.file.FileName¶: C++: protocols::jd2::FileJobOutputter::scorefile_name() –> const class utility::file::FileName &

set_defaults(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → None¶: C++: protocols::jd2::FileJobOutputter::set_defaults() –> void

set_evaluators(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.protocols.evaluation.MetaPoseEvaluator) → None¶: C++: protocols::jd2::JobOutputter::set_evaluators(const class protocols::evaluation::MetaPoseEvaluator &) –> void

starting_pose(self: pyrosetta.rosetta.protocols.jd2.JobOutputter, : pyrosetta.rosetta.core.pose.Pose) → None¶

optionally pass a starting (reference) pose to a JobOutputter for later comparison: purposes and/or as interface for initializing evaluators

C++: protocols::jd2::JobOutputter::starting_pose(const class core::pose::Pose &) –> void

write_scorefile(self: pyrosetta.rosetta.protocols.jd2.FileJobOutputter) → bool¶: C++: protocols::jd2::FileJobOutputter::write_scorefile() const –> bool