loophash¶
Bindings for protocols::loophash namespace
- class pyrosetta.rosetta.protocols.loophash.BBData¶
Bases:
pybind11_object
- property angles¶
- property extra_key¶
- class pyrosetta.rosetta.protocols.loophash.BBExtraData¶
Bases:
pybind11_object
- assign(self: pyrosetta.rosetta.protocols.loophash.BBExtraData, : pyrosetta.rosetta.protocols.loophash.BBExtraData) pyrosetta.rosetta.protocols.loophash.BBExtraData ¶
C++: protocols::loophash::BBExtraData::operator=(const struct protocols::loophash::BBExtraData &) –> struct protocols::loophash::BBExtraData &
- property pdb_id¶
- property rotamer_id¶
- property sequence¶
- class pyrosetta.rosetta.protocols.loophash.BackboneDB¶
Bases:
pybind11_object
- add_extra_data(self: pyrosetta.rosetta.protocols.loophash.BackboneDB, extra: pyrosetta.rosetta.protocols.loophash.BBExtraData) None ¶
C++: protocols::loophash::BackboneDB::add_extra_data(struct protocols::loophash::BBExtraData) –> void
- add_pose(*args, **kwargs)¶
Overloaded function.
add_pose(self: pyrosetta.rosetta.protocols.loophash.BackboneDB, pose: pyrosetta.rosetta.core.pose.Pose, nres: int, offset: int) -> None
add_pose(self: pyrosetta.rosetta.protocols.loophash.BackboneDB, pose: pyrosetta.rosetta.core.pose.Pose, nres: int, offset: int, chunk: pyrosetta.rosetta.protocols.frag_picker.VallChunk) -> None
C++: protocols::loophash::BackboneDB::add_pose(const class core::pose::Pose &, unsigned long, unsigned long &, class std::shared_ptr<class protocols::frag_picker::VallChunk>) –> void
- add_protein(self: pyrosetta.rosetta.protocols.loophash.BackboneDB, new_protein: pyrosetta.rosetta.protocols.loophash.BBData) None ¶
C++: protocols::loophash::BackboneDB::add_protein(struct protocols::loophash::BBData) –> void
- angle(self: pyrosetta.rosetta.protocols.loophash.BackboneDB, index: int, offset: int) float ¶
C++: protocols::loophash::BackboneDB::angle(unsigned long, unsigned long) const –> double
- assign(self: pyrosetta.rosetta.protocols.loophash.BackboneDB, : pyrosetta.rosetta.protocols.loophash.BackboneDB) pyrosetta.rosetta.protocols.loophash.BackboneDB ¶
C++: protocols::loophash::BackboneDB::operator=(const class protocols::loophash::BackboneDB &) –> class protocols::loophash::BackboneDB &
- extra_size(self: pyrosetta.rosetta.protocols.loophash.BackboneDB) int ¶
C++: protocols::loophash::BackboneDB::extra_size() const –> unsigned long
- get_backbone_segment(self: pyrosetta.rosetta.protocols.loophash.BackboneDB, index: int, offset: int, len: int, bs: pyrosetta.rosetta.protocols.loophash.BackboneSegment) None ¶
C++: protocols::loophash::BackboneDB::get_backbone_segment(const unsigned long, const unsigned long, const unsigned long, class protocols::loophash::BackboneSegment &) const –> void
- get_extra_data(self: pyrosetta.rosetta.protocols.loophash.BackboneDB, index: int, extra: pyrosetta.rosetta.protocols.loophash.BBExtraData) None ¶
C++: protocols::loophash::BackboneDB::get_extra_data(unsigned long, struct protocols::loophash::BBExtraData &) const –> void
- get_mem_foot_print(self: pyrosetta.rosetta.protocols.loophash.BackboneDB) int ¶
C++: protocols::loophash::BackboneDB::get_mem_foot_print() const –> unsigned long
- get_protein(self: pyrosetta.rosetta.protocols.loophash.BackboneDB, index: int, protein: pyrosetta.rosetta.protocols.loophash.BBData) None ¶
C++: protocols::loophash::BackboneDB::get_protein(unsigned long, struct protocols::loophash::BBData &) const –> void
- read_db(self: pyrosetta.rosetta.protocols.loophash.BackboneDB, filename: str, load_extra: bool) None ¶
C++: protocols::loophash::BackboneDB::read_db(std::string, bool) –> void
- read_homologs(self: pyrosetta.rosetta.protocols.loophash.BackboneDB) None ¶
C++: protocols::loophash::BackboneDB::read_homologs() –> void
- read_legacydb(self: pyrosetta.rosetta.protocols.loophash.BackboneDB, filename: str) None ¶
C++: protocols::loophash::BackboneDB::read_legacydb(std::string) –> void
- size(self: pyrosetta.rosetta.protocols.loophash.BackboneDB) int ¶
C++: protocols::loophash::BackboneDB::size() const –> unsigned long
- write_db(self: pyrosetta.rosetta.protocols.loophash.BackboneDB, filename: str) None ¶
C++: protocols::loophash::BackboneDB::write_db(std::string) const –> void
- class pyrosetta.rosetta.protocols.loophash.BackboneSegment¶
Bases:
pybind11_object
- apply_to_pose(*args, **kwargs)¶
Overloaded function.
apply_to_pose(self: pyrosetta.rosetta.protocols.loophash.BackboneSegment, pose: pyrosetta.rosetta.core.pose.Pose, ir: int) -> None
apply_to_pose(self: pyrosetta.rosetta.protocols.loophash.BackboneSegment, pose: pyrosetta.rosetta.core.pose.Pose, ir: int, cut: bool) -> None
C++: protocols::loophash::BackboneSegment::apply_to_pose(class core::pose::Pose &, unsigned long, bool) const –> void
- compare(self: pyrosetta.rosetta.protocols.loophash.BackboneSegment, bs1: pyrosetta.rosetta.protocols.loophash.BackboneSegment, tolerance: float) bool ¶
C++: protocols::loophash::BackboneSegment::compare(const class protocols::loophash::BackboneSegment &, double) const –> bool
- get_mem_foot_print(self: pyrosetta.rosetta.protocols.loophash.BackboneSegment) int ¶
C++: protocols::loophash::BackboneSegment::get_mem_foot_print() –> unsigned long
- length(self: pyrosetta.rosetta.protocols.loophash.BackboneSegment) int ¶
C++: protocols::loophash::BackboneSegment::length() const –> unsigned long
- omega(self: pyrosetta.rosetta.protocols.loophash.BackboneSegment) pyrosetta.rosetta.std.vector_double ¶
C++: protocols::loophash::BackboneSegment::omega() const –> const class std::vector<double, class std::allocator<double> > &
- phi(self: pyrosetta.rosetta.protocols.loophash.BackboneSegment) pyrosetta.rosetta.std.vector_double ¶
C++: protocols::loophash::BackboneSegment::phi() const –> const class std::vector<double, class std::allocator<double> > &
- print(self: pyrosetta.rosetta.protocols.loophash.BackboneSegment) None ¶
C++: protocols::loophash::BackboneSegment::print() const –> void
- psi(self: pyrosetta.rosetta.protocols.loophash.BackboneSegment) pyrosetta.rosetta.std.vector_double ¶
C++: protocols::loophash::BackboneSegment::psi() const –> const class std::vector<double, class std::allocator<double> > &
- read_from_pose(self: pyrosetta.rosetta.protocols.loophash.BackboneSegment, pose: pyrosetta.rosetta.core.pose.Pose, ir: int, length: int) None ¶
C++: protocols::loophash::BackboneSegment::read_from_pose(const class core::pose::Pose &, unsigned long, unsigned long) –> void
- class pyrosetta.rosetta.protocols.loophash.EXCN_DB_IO_Failed¶
Bases:
Exception
- 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.loophash.EXCN_DB_IO_Failed, : pyrosetta.rosetta.protocols.loophash.EXCN_DB_IO_Failed) pyrosetta.rosetta.protocols.loophash.EXCN_DB_IO_Failed ¶
C++: protocols::loophash::EXCN_DB_IO_Failed::operator=(const class protocols::loophash::EXCN_DB_IO_Failed &) –> class protocols::loophash::EXCN_DB_IO_Failed &
- crash_log(self: pyrosetta.rosetta.utility.excn.Exception) None ¶
- Invoke a crash log for throwing this exception.
If your exception is one which is a “non-error” exception, override this function to do nothing.
C++: utility::excn::Exception::crash_log() const –> void
- display(self: pyrosetta.rosetta.utility.excn.Exception) None ¶
- Present this exception to the user.
Will invoke crash log reporting, if applicable
C++: utility::excn::Exception::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.loophash.EXCN_Invalid_Hashmap¶
Bases:
Exception
- 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.loophash.EXCN_Invalid_Hashmap, : pyrosetta.rosetta.protocols.loophash.EXCN_Invalid_Hashmap) pyrosetta.rosetta.protocols.loophash.EXCN_Invalid_Hashmap ¶
C++: protocols::loophash::EXCN_Invalid_Hashmap::operator=(const class protocols::loophash::EXCN_Invalid_Hashmap &) –> class protocols::loophash::EXCN_Invalid_Hashmap &
- crash_log(self: pyrosetta.rosetta.utility.excn.Exception) None ¶
- Invoke a crash log for throwing this exception.
If your exception is one which is a “non-error” exception, override this function to do nothing.
C++: utility::excn::Exception::crash_log() const –> void
- display(self: pyrosetta.rosetta.utility.excn.Exception) None ¶
- Present this exception to the user.
Will invoke crash log reporting, if applicable
C++: utility::excn::Exception::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.loophash.EXCN_No_Extra_Data_To_Write¶
Bases:
Exception
- 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.loophash.EXCN_No_Extra_Data_To_Write, : pyrosetta.rosetta.protocols.loophash.EXCN_No_Extra_Data_To_Write) pyrosetta.rosetta.protocols.loophash.EXCN_No_Extra_Data_To_Write ¶
C++: protocols::loophash::EXCN_No_Extra_Data_To_Write::operator=(const class protocols::loophash::EXCN_No_Extra_Data_To_Write &) –> class protocols::loophash::EXCN_No_Extra_Data_To_Write &
- crash_log(self: pyrosetta.rosetta.utility.excn.Exception) None ¶
- Invoke a crash log for throwing this exception.
If your exception is one which is a “non-error” exception, override this function to do nothing.
C++: utility::excn::Exception::crash_log() const –> void
- display(self: pyrosetta.rosetta.utility.excn.Exception) None ¶
- Present this exception to the user.
Will invoke crash log reporting, if applicable
C++: utility::excn::Exception::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.loophash.EXCN_Wrong_DB_Format¶
Bases:
Exception
- 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.loophash.EXCN_Wrong_DB_Format, : pyrosetta.rosetta.protocols.loophash.EXCN_Wrong_DB_Format) pyrosetta.rosetta.protocols.loophash.EXCN_Wrong_DB_Format ¶
C++: protocols::loophash::EXCN_Wrong_DB_Format::operator=(const class protocols::loophash::EXCN_Wrong_DB_Format &) –> class protocols::loophash::EXCN_Wrong_DB_Format &
- crash_log(self: pyrosetta.rosetta.utility.excn.Exception) None ¶
- Invoke a crash log for throwing this exception.
If your exception is one which is a “non-error” exception, override this function to do nothing.
C++: utility::excn::Exception::crash_log() const –> void
- display(self: pyrosetta.rosetta.utility.excn.Exception) None ¶
- Present this exception to the user.
Will invoke crash log reporting, if applicable
C++: utility::excn::Exception::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.loophash.EXCN_bbdb_Merge_Failed¶
Bases:
Exception
- 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.loophash.EXCN_bbdb_Merge_Failed, : pyrosetta.rosetta.protocols.loophash.EXCN_bbdb_Merge_Failed) pyrosetta.rosetta.protocols.loophash.EXCN_bbdb_Merge_Failed ¶
C++: protocols::loophash::EXCN_bbdb_Merge_Failed::operator=(const class protocols::loophash::EXCN_bbdb_Merge_Failed &) –> class protocols::loophash::EXCN_bbdb_Merge_Failed &
- crash_log(self: pyrosetta.rosetta.utility.excn.Exception) None ¶
- Invoke a crash log for throwing this exception.
If your exception is one which is a “non-error” exception, override this function to do nothing.
C++: utility::excn::Exception::crash_log() const –> void
- display(self: pyrosetta.rosetta.utility.excn.Exception) None ¶
- Present this exception to the user.
Will invoke crash log reporting, if applicable
C++: utility::excn::Exception::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.loophash.FastGapMover¶
Bases:
Mover
Not implemented! Mover class for closing gaps.
This Mover checks for any gaps using residue residue distances, then eats back at the chain surrounding it until LoopHash finds a fragment that fits in the space without changing the rest of pose too much. This mover depends on LoopHashSampler::close_gaps(), which is currently not implemented.
- apply(self: pyrosetta.rosetta.protocols.loophash.FastGapMover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
C++: protocols::loophash::FastGapMover::apply(class core::pose::Pose &) –> void
- assign(self: pyrosetta.rosetta.protocols.loophash.FastGapMover, : pyrosetta.rosetta.protocols.loophash.FastGapMover) pyrosetta.rosetta.protocols.loophash.FastGapMover ¶
C++: protocols::loophash::FastGapMover::operator=(const class protocols::loophash::FastGapMover &) –> class protocols::loophash::FastGapMover &
- clear_info(self: pyrosetta.rosetta.protocols.moves.Mover) None ¶
Strings container can be used to return miscellaneous info (as std::string) from a mover, such as notes about the results of apply(). The job distributor (Apr 09 vintage) will check this function to see if your protocol wants to add string info to the Job that ran this mover. One way this can be useful is that later, a JobOutputter may include/append this info to an output file.
clear_info is called by jd2 before calling apply
C++: protocols::moves::Mover::clear_info() –> void
- clone(self: pyrosetta.rosetta.protocols.loophash.FastGapMover) pyrosetta.rosetta.protocols.moves.Mover ¶
clone has to be overridden only if clone invocation is expected.
C++: protocols::loophash::FastGapMover::clone() const –> class std::shared_ptr<class protocols::moves::Mover>
- create(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::moves::Mover::create() –> class std::shared_ptr<class protocols::moves::Mover>
- fresh_instance(self: pyrosetta.rosetta.protocols.loophash.FastGapMover) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::loophash::FastGapMover::fresh_instance() const –> class std::shared_ptr<class protocols::moves::Mover>
- get_additional_output(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
fpd
Mechanism by which a mover may return multiple output poses from a single input pose.
Supported in JD2. Will attempt to grab additional poses until a nullptr is returned.
C++: protocols::moves::Mover::get_additional_output() –> class std::shared_ptr<class core::pose::Pose>
- get_current_job(self: pyrosetta.rosetta.protocols.moves.Mover) protocols::jobdist::BasicJob ¶
C++: protocols::moves::Mover::get_current_job() const –> class std::shared_ptr<const class protocols::jobdist::BasicJob>
- get_current_tag(self: pyrosetta.rosetta.protocols.moves.Mover) str ¶
- A tag is a unique identifier used to identify structures produced
by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag ) sets the tag. This functionality is not intended for use with the 2008 job distributor.
C++: protocols::moves::Mover::get_current_tag() const –> std::string
- get_input_pose(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
C++: protocols::moves::Mover::get_input_pose() const –> class std::shared_ptr<const class core::pose::Pose>
- get_last_move_status(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.MoverStatus ¶
returns status after an apply(). The job distributor (august 08 vintage) will check this function to see if your protocol wants to filter its results - if your protocol wants to say “that run was no good, skip it” then use the protected last_move_status(MoverStatus) to change the value that this function will return.
C++: protocols::moves::Mover::get_last_move_status() const –> enum protocols::moves::MoverStatus
- get_name(self: pyrosetta.rosetta.protocols.loophash.FastGapMover) str ¶
C++: protocols::loophash::FastGapMover::get_name() const –> std::string
- get_native_pose(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
C++: protocols::moves::Mover::get_native_pose() const –> class std::shared_ptr<const class core::pose::Pose>
- get_self_ptr(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::moves::Mover::get_self_ptr() –> class std::shared_ptr<class protocols::moves::Mover>
- get_self_weak_ptr(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.std.weak_ptr_protocols_moves_Mover_t ¶
C++: protocols::moves::Mover::get_self_weak_ptr() –> class std::weak_ptr<class protocols::moves::Mover>
- get_type(self: pyrosetta.rosetta.protocols.moves.Mover) str ¶
C++: protocols::moves::Mover::get_type() const –> std::string
- info(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.std.list_std_string_t ¶
non-const accessor
C++: protocols::moves::Mover::info() –> class std::list<std::string, class std::allocator<std::string > > &
- last_proposal_density_ratio(self: pyrosetta.rosetta.protocols.moves.Mover) float ¶
C++: protocols::moves::Mover::last_proposal_density_ratio() –> double
- max_rms(self: pyrosetta.rosetta.protocols.loophash.FastGapMover, setting: float) pyrosetta.rosetta.protocols.loophash.FastGapMover ¶
C++: protocols::loophash::FastGapMover::max_rms(const double) –> class protocols::loophash::FastGapMover &
- min_rms(self: pyrosetta.rosetta.protocols.loophash.FastGapMover, setting: float) pyrosetta.rosetta.protocols.loophash.FastGapMover ¶
C++: protocols::loophash::FastGapMover::min_rms(const double) –> class protocols::loophash::FastGapMover &
- static name() str ¶
C++: protocols::moves::Mover::name() –> std::string
- non_ideal(self: pyrosetta.rosetta.protocols.loophash.FastGapMover, setting: bool) pyrosetta.rosetta.protocols.loophash.FastGapMover ¶
C++: protocols::loophash::FastGapMover::non_ideal(const bool) –> class protocols::loophash::FastGapMover &
- parse_my_tag(self: pyrosetta.rosetta.protocols.moves.Mover, tag: pyrosetta.rosetta.utility.tag.Tag, data: pyrosetta.rosetta.basic.datacache.DataMap) None ¶
Called by MoverFactory when constructing new Movers. Takes care of the specific mover’s parsing.
C++: protocols::moves::Mover::parse_my_tag(class std::shared_ptr<const class utility::tag::Tag>, class basic::datacache::DataMap &) –> void
- provide_citation_info(self: pyrosetta.rosetta.protocols.moves.Mover, : pyrosetta.rosetta.basic.citation_manager.CitationCollectionList) None ¶
- Provide citations to the passed CitationCollectionList
Subclasses should add the info for themselves and any other classes they use.
The default implementation of this function does nothing. It may be overriden by movers wishing to provide citation information.
C++: protocols::moves::Mover::provide_citation_info(class basic::citation_manager::CitationCollectionList &) const –> void
- static register_options() None ¶
Overload this static method if you access options within the mover.
These options will end up in -help of your application if users of this mover call register_options. Do this recursively! If you use movers within your mover, call their register_options in your register_options() method.
C++: protocols::moves::Mover::register_options() –> void
- reinitialize_for_each_job(self: pyrosetta.rosetta.protocols.moves.Mover) bool ¶
- Inform the Job Distributor (August ‘08 vintage) whether this object needs to be freshly regenerated on
each use.
C++: protocols::moves::Mover::reinitialize_for_each_job() const –> bool
- reinitialize_for_new_input(self: pyrosetta.rosetta.protocols.moves.Mover) bool ¶
- Inform the Job Distributor (August ‘08 vintage) whether this object needs to be regenerated when the input
pose is about to change, (for example, if the Mover has special code on the first apply() that is only valid for that one input pose).
C++: protocols::moves::Mover::reinitialize_for_new_input() const –> bool
- reset_status(self: pyrosetta.rosetta.protocols.moves.Mover) None ¶
resets status to SUCCESS, meant to be used before an apply(). The job distributor (august 08 vintage) uses this to ensure non-accumulation of status across apply()s.
C++: protocols::moves::Mover::reset_status() –> void
- set_current_job(self: pyrosetta.rosetta.protocols.moves.Mover, job: protocols::jobdist::BasicJob) None ¶
C++: protocols::moves::Mover::set_current_job(class std::shared_ptr<const class protocols::jobdist::BasicJob>) –> void
- set_current_tag(self: pyrosetta.rosetta.protocols.moves.Mover, new_tag: str) None ¶
C++: protocols::moves::Mover::set_current_tag(const std::string &) –> void
- set_input_pose(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
setter for poses contained for rms
C++: protocols::moves::Mover::set_input_pose(class std::shared_ptr<const class core::pose::Pose>) –> void
- set_native_pose(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
setter for native poses contained for rms —- we should get rid of this method? it is widely used, but a bit unsafe
C++: protocols::moves::Mover::set_native_pose(class std::shared_ptr<const class core::pose::Pose>) –> void
- set_type(self: pyrosetta.rosetta.protocols.moves.Mover, setting: str) None ¶
Set the ‘type’ string
C++: protocols::moves::Mover::set_type(const std::string &) –> void
- show(*args, **kwargs)¶
Overloaded function.
show(self: pyrosetta.rosetta.protocols.moves.Mover) -> None
show(self: pyrosetta.rosetta.protocols.moves.Mover, output: pyrosetta.rosetta.std.ostream) -> None
Outputs details about the Mover, including current settings.
C++: protocols::moves::Mover::show(std::ostream &) const –> void
- test_move(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
- : Unit test support function. Apply one move to a given pose.
Allows extra test specific functions to be called before applying
C++: protocols::moves::Mover::test_move(class core::pose::Pose &) –> void
- type(*args, **kwargs)¶
Overloaded function.
type(self: pyrosetta.rosetta.protocols.moves.Mover, type_in: str) -> None
Set the ‘type’ string
C++: protocols::moves::Mover::type(const std::string &) –> void
type(self: pyrosetta.rosetta.protocols.moves.Mover) -> str
Get the set ‘type’ string
C++: protocols::moves::Mover::type() const –> const std::string &
- class pyrosetta.rosetta.protocols.loophash.LeapIndex¶
Bases:
pybind11_object
Store information about a particular Leap.
A LeapIndex holds the original high precision rigid body transform and an Index to a Backbone Database (BackboneDB) that has the actual phi psi angles. The storage of the precise RT takes a lot of space and may be deprecated at some point, since once it is hashed, it is rarely needed and can be recomputed if it is. Note that the length of the loop is not stored either, this is again done for saving memory, as huge lists of Leaps are typically created all with the same length. The length is stored and handled by the owner of LeapIndex list. The LeapIndex does not store the actual backbone coordinates of the Leap. It merely contains an index (the BackboneIndex) which refers to a serial store of backbone triples (phi,psi, omega) which are stored somewhere else in a BackboneDB. This is important to save memory storage since multiple Leaps can share the same backbone triple and redundant storage would be hugely wasteful.
- property index¶
- property key¶
- property offset¶
- class pyrosetta.rosetta.protocols.loophash.LegacyLeapIndex¶
Bases:
pybind11_object
- property ba¶
- property rotx¶
- property roty¶
- property rotz¶
- property vecx¶
- property vecy¶
- property vecz¶
- class pyrosetta.rosetta.protocols.loophash.LocalInserter¶
Bases:
pybind11_object
Manages the insertion of an arbitrary length of backbone in a local manner.
This is a pure virtual superclass, and the intention is that different subclasses can use different methods to keep the insertion local.
- assign(self: pyrosetta.rosetta.protocols.loophash.LocalInserter, : pyrosetta.rosetta.protocols.loophash.LocalInserter) pyrosetta.rosetta.protocols.loophash.LocalInserter ¶
C++: protocols::loophash::LocalInserter::operator=(const class protocols::loophash::LocalInserter &) –> class protocols::loophash::LocalInserter &
- make_local_bb_change(self: pyrosetta.rosetta.protocols.loophash.LocalInserter, start_pose: pyrosetta.rosetta.core.pose.Pose, original_pose: pyrosetta.rosetta.core.pose.Pose, new_bs: pyrosetta.rosetta.protocols.loophash.BackboneSegment, res_pos: int) float ¶
Insert a backbone segment.
The backbone segment to insert
The residue where the start of the given backbone segment should be inserted.
C++: protocols::loophash::LocalInserter::make_local_bb_change(class core::pose::Pose &, const class core::pose::Pose &, const class protocols::loophash::BackboneSegment &, unsigned long) –> double
- make_local_bb_change_close_gaps(self: pyrosetta.rosetta.protocols.loophash.LocalInserter, start_pose: pyrosetta.rosetta.core.pose.Pose, original_pose: pyrosetta.rosetta.core.pose.Pose, new_bs: pyrosetta.rosetta.protocols.loophash.BackboneSegment, res_pos: int) float ¶
- Insert a backbone segment, and close any chainbreaks in the region
where the segment is being inserted.
The backbone segment to insert
The residue where the start of the given backbone segment should be inserted.
C++: protocols::loophash::LocalInserter::make_local_bb_change_close_gaps(class core::pose::Pose &, const class core::pose::Pose &, const class protocols::loophash::BackboneSegment &, unsigned long) –> double
- make_local_bb_change_include_cut(self: pyrosetta.rosetta.protocols.loophash.LocalInserter, start_pose: pyrosetta.rosetta.core.pose.Pose, original_pose: pyrosetta.rosetta.core.pose.Pose, new_bs: pyrosetta.rosetta.protocols.loophash.BackboneSegment, res_pos: int) float ¶
Closes many gaps outside of ir and jr.
Will die if gap exists between ir and jr.
The backbone segment to insert
The residue where the start of the given backbone segment should be inserted.
C++: protocols::loophash::LocalInserter::make_local_bb_change_include_cut(class core::pose::Pose &, const class core::pose::Pose &, const class protocols::loophash::BackboneSegment &, unsigned long) –> double
- class pyrosetta.rosetta.protocols.loophash.LocalInserter_SimpleMin¶
Bases:
LocalInserter
Insert a backbone segment and use minimization with coordinate constraints to keep the insertion local.
- assign(self: pyrosetta.rosetta.protocols.loophash.LocalInserter_SimpleMin, : pyrosetta.rosetta.protocols.loophash.LocalInserter_SimpleMin) pyrosetta.rosetta.protocols.loophash.LocalInserter_SimpleMin ¶
C++: protocols::loophash::LocalInserter_SimpleMin::operator=(const class protocols::loophash::LocalInserter_SimpleMin &) –> class protocols::loophash::LocalInserter_SimpleMin &
- make_local_bb_change(self: pyrosetta.rosetta.protocols.loophash.LocalInserter_SimpleMin, start_pose: pyrosetta.rosetta.core.pose.Pose, original_pose: pyrosetta.rosetta.core.pose.Pose, new_bs: pyrosetta.rosetta.protocols.loophash.BackboneSegment, res_pos: int) float ¶
- This method uses the following algorithm:
Constrain atoms outside the region where the insertion will occur to their initial coordinates.
Apply the torsions from the given backbone segment.
Minimize first with only the rama term
Minimize again with a hard-coded centroid-like score function (see LocalInserter_SimpleMin::set_default_score_functions() for details) and a stricter convergence tolerance.
C++: protocols::loophash::LocalInserter_SimpleMin::make_local_bb_change(class core::pose::Pose &, const class core::pose::Pose &, const class protocols::loophash::BackboneSegment &, unsigned long) –> double
- make_local_bb_change_close_gaps(self: pyrosetta.rosetta.protocols.loophash.LocalInserter_SimpleMin, start_pose: pyrosetta.rosetta.core.pose.Pose, original_pose: pyrosetta.rosetta.core.pose.Pose, new_bs: pyrosetta.rosetta.protocols.loophash.BackboneSegment, res_pos: int) float ¶
- Similar to make_local_bb_change(), but before the torsions from
the given backbone segment are inserted, the bond lengths and angles for those residues are idealized, so that if there was a chainbreak, it would be fixed.
This whole function, with the exception of the “idx” for-loop, is duplicated from make_local_bb_change(). This could be easily refactored.
C++: protocols::loophash::LocalInserter_SimpleMin::make_local_bb_change_close_gaps(class core::pose::Pose &, const class core::pose::Pose &, const class protocols::loophash::BackboneSegment &, unsigned long) –> double
- make_local_bb_change_include_cut(self: pyrosetta.rosetta.protocols.loophash.LocalInserter_SimpleMin, start_pose: pyrosetta.rosetta.core.pose.Pose, original_pose: pyrosetta.rosetta.core.pose.Pose, new_bs: pyrosetta.rosetta.protocols.loophash.BackboneSegment, res_pos: int) float ¶
- It looks to me like this method applies coordinate constraints
and inserts the given backbone segment, but never does any minimization.
C++: protocols::loophash::LocalInserter_SimpleMin::make_local_bb_change_include_cut(class core::pose::Pose &, const class core::pose::Pose &, const class protocols::loophash::BackboneSegment &, unsigned long) –> double
- scorefxn_cen_cst(self: pyrosetta.rosetta.protocols.loophash.LocalInserter_SimpleMin, scorefxn: pyrosetta.rosetta.core.scoring.ScoreFunction) None ¶
- Set the score function for the second round of minimization
during a loophash insert.
C++: protocols::loophash::LocalInserter_SimpleMin::scorefxn_cen_cst(const class core::scoring::ScoreFunction &) –> void
- scorefxn_rama_cst(self: pyrosetta.rosetta.protocols.loophash.LocalInserter_SimpleMin, scorefxn: pyrosetta.rosetta.core.scoring.ScoreFunction) None ¶
- Set the score function for the first round of minimization
during a loophash insert.
C++: protocols::loophash::LocalInserter_SimpleMin::scorefxn_rama_cst(const class core::scoring::ScoreFunction &) –> void
- class pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier¶
Bases:
Mover
Use LoopHash to generate low-resolution alternate conformations for the given pose.
It’s possible to limit the amount of movement based on the secondary structure, such that secondary structure elements either move less than loops or don’t move at all. The algorithm in pseudo-code:
Convert the pose to centroid mode.
For num_iterations():
Randomly pick a window to diversify with LoopHash.
- If is true and there are no loops in the
window, skip the rest of the iteration.
- Set the amount of backbone movement to allow (i.e. minimum and maximum
allowed RMSD of backbone segments) based on whether or not the secondary structure changes within the window.
Keep all the insertions that pass a filter.
Convert the best-scoring diversified pose to full-atom mode and apply it.
- add_loop_size(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier, loop_size: int) None ¶
C++: protocols::loophash::LoopHashDiversifier::add_loop_size(const unsigned long) –> void
- apply(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
C++: protocols::loophash::LoopHashDiversifier::apply(class core::pose::Pose &) –> void
- assign(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier, : pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier) pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier ¶
C++: protocols::loophash::LoopHashDiversifier::operator=(const class protocols::loophash::LoopHashDiversifier &) –> class protocols::loophash::LoopHashDiversifier &
- cenfilter(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier, cenfilter: pyrosetta.rosetta.protocols.filters.Filter) None ¶
C++: protocols::loophash::LoopHashDiversifier::cenfilter(class std::shared_ptr<class protocols::filters::Filter>) –> void
- clear_info(self: pyrosetta.rosetta.protocols.moves.Mover) None ¶
Strings container can be used to return miscellaneous info (as std::string) from a mover, such as notes about the results of apply(). The job distributor (Apr 09 vintage) will check this function to see if your protocol wants to add string info to the Job that ran this mover. One way this can be useful is that later, a JobOutputter may include/append this info to an output file.
clear_info is called by jd2 before calling apply
C++: protocols::moves::Mover::clear_info() –> void
- clone(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::loophash::LoopHashDiversifier::clone() const –> class std::shared_ptr<class protocols::moves::Mover>
- create(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::moves::Mover::create() –> class std::shared_ptr<class protocols::moves::Mover>
- fresh_instance(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::loophash::LoopHashDiversifier::fresh_instance() const –> class std::shared_ptr<class protocols::moves::Mover>
- get_additional_output(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
fpd
Mechanism by which a mover may return multiple output poses from a single input pose.
Supported in JD2. Will attempt to grab additional poses until a nullptr is returned.
C++: protocols::moves::Mover::get_additional_output() –> class std::shared_ptr<class core::pose::Pose>
- get_current_job(self: pyrosetta.rosetta.protocols.moves.Mover) protocols::jobdist::BasicJob ¶
C++: protocols::moves::Mover::get_current_job() const –> class std::shared_ptr<const class protocols::jobdist::BasicJob>
- get_current_tag(self: pyrosetta.rosetta.protocols.moves.Mover) str ¶
- A tag is a unique identifier used to identify structures produced
by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag ) sets the tag. This functionality is not intended for use with the 2008 job distributor.
C++: protocols::moves::Mover::get_current_tag() const –> std::string
- get_input_pose(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
C++: protocols::moves::Mover::get_input_pose() const –> class std::shared_ptr<const class core::pose::Pose>
- get_last_move_status(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.MoverStatus ¶
returns status after an apply(). The job distributor (august 08 vintage) will check this function to see if your protocol wants to filter its results - if your protocol wants to say “that run was no good, skip it” then use the protected last_move_status(MoverStatus) to change the value that this function will return.
C++: protocols::moves::Mover::get_last_move_status() const –> enum protocols::moves::MoverStatus
- get_name(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier) str ¶
C++: protocols::loophash::LoopHashDiversifier::get_name() const –> std::string
- get_native_pose(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
C++: protocols::moves::Mover::get_native_pose() const –> class std::shared_ptr<const class core::pose::Pose>
- get_self_ptr(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::moves::Mover::get_self_ptr() –> class std::shared_ptr<class protocols::moves::Mover>
- get_self_weak_ptr(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.std.weak_ptr_protocols_moves_Mover_t ¶
C++: protocols::moves::Mover::get_self_weak_ptr() –> class std::weak_ptr<class protocols::moves::Mover>
- get_type(self: pyrosetta.rosetta.protocols.moves.Mover) str ¶
C++: protocols::moves::Mover::get_type() const –> std::string
- info(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.std.list_std_string_t ¶
non-const accessor
C++: protocols::moves::Mover::info() –> class std::list<std::string, class std::allocator<std::string > > &
- last_proposal_density_ratio(self: pyrosetta.rosetta.protocols.moves.Mover) float ¶
C++: protocols::moves::Mover::last_proposal_density_ratio() –> double
- loop_sizes(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier) pyrosetta.rosetta.utility.vector1_unsigned_long ¶
C++: protocols::loophash::LoopHashDiversifier::loop_sizes() const –> class utility::vector1<unsigned long, class std::allocator<unsigned long> >
- max_inter_ss_bbrms(*args, **kwargs)¶
Overloaded function.
max_inter_ss_bbrms(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier) -> float
C++: protocols::loophash::LoopHashDiversifier::max_inter_ss_bbrms() const –> double
max_inter_ss_bbrms(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier, max_inter_ss_bbrms: float) -> None
C++: protocols::loophash::LoopHashDiversifier::max_inter_ss_bbrms(const double) –> void
- max_intra_ss_bbrms(*args, **kwargs)¶
Overloaded function.
max_intra_ss_bbrms(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier) -> float
C++: protocols::loophash::LoopHashDiversifier::max_intra_ss_bbrms() const –> double
max_intra_ss_bbrms(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier, max_intra_ss_bbrms: float) -> None
C++: protocols::loophash::LoopHashDiversifier::max_intra_ss_bbrms(const double) –> void
- max_rms(*args, **kwargs)¶
Overloaded function.
max_rms(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier) -> float
C++: protocols::loophash::LoopHashDiversifier::max_rms() const –> double
max_rms(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier, max_rms: float) -> None
C++: protocols::loophash::LoopHashDiversifier::max_rms(const double) –> void
- min_inter_ss_bbrms(*args, **kwargs)¶
Overloaded function.
min_inter_ss_bbrms(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier) -> float
C++: protocols::loophash::LoopHashDiversifier::min_inter_ss_bbrms() const –> double
min_inter_ss_bbrms(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier, min_inter_ss_bbrms: float) -> None
C++: protocols::loophash::LoopHashDiversifier::min_inter_ss_bbrms(const double) –> void
- min_intra_ss_bbrms(*args, **kwargs)¶
Overloaded function.
min_intra_ss_bbrms(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier) -> float
C++: protocols::loophash::LoopHashDiversifier::min_intra_ss_bbrms() const –> double
min_intra_ss_bbrms(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier, min_intra_ss_bbrms: float) -> None
C++: protocols::loophash::LoopHashDiversifier::min_intra_ss_bbrms(const double) –> void
- min_rms(*args, **kwargs)¶
Overloaded function.
min_rms(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier) -> float
C++: protocols::loophash::LoopHashDiversifier::min_rms() const –> double
min_rms(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier, min_rms: float) -> None
C++: protocols::loophash::LoopHashDiversifier::min_rms(const double) –> void
- static mover_name() str ¶
C++: protocols::loophash::LoopHashDiversifier::mover_name() –> std::string
- static name() str ¶
C++: protocols::moves::Mover::name() –> std::string
- num_iterations(*args, **kwargs)¶
Overloaded function.
num_iterations(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier) -> int
C++: protocols::loophash::LoopHashDiversifier::num_iterations() const –> unsigned long
num_iterations(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier, num_iterations: int) -> None
C++: protocols::loophash::LoopHashDiversifier::num_iterations(const unsigned long) –> void
- num_try_div(*args, **kwargs)¶
Overloaded function.
num_try_div(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier) -> int
C++: protocols::loophash::LoopHashDiversifier::num_try_div() const –> unsigned long
num_try_div(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier, num_try_div: int) -> None
C++: protocols::loophash::LoopHashDiversifier::num_try_div(const unsigned long) –> void
- parse_my_tag(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier, tag: pyrosetta.rosetta.utility.tag.Tag, : pyrosetta.rosetta.basic.datacache.DataMap) None ¶
C++: protocols::loophash::LoopHashDiversifier::parse_my_tag(class std::shared_ptr<const class utility::tag::Tag>, class basic::datacache::DataMap &) –> void
- provide_citation_info(self: pyrosetta.rosetta.protocols.moves.Mover, : pyrosetta.rosetta.basic.citation_manager.CitationCollectionList) None ¶
- Provide citations to the passed CitationCollectionList
Subclasses should add the info for themselves and any other classes they use.
The default implementation of this function does nothing. It may be overriden by movers wishing to provide citation information.
C++: protocols::moves::Mover::provide_citation_info(class basic::citation_manager::CitationCollectionList &) const –> void
- static provide_xml_schema(xsd: utility::tag::XMLSchemaDefinition) None ¶
C++: protocols::loophash::LoopHashDiversifier::provide_xml_schema(class utility::tag::XMLSchemaDefinition &) –> void
- ranking_cenfilter(*args, **kwargs)¶
Overloaded function.
ranking_cenfilter(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier, filter: pyrosetta.rosetta.protocols.filters.Filter) -> None
C++: protocols::loophash::LoopHashDiversifier::ranking_cenfilter(class std::shared_ptr<class protocols::filters::Filter>) –> void
ranking_cenfilter(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifier) -> pyrosetta.rosetta.protocols.filters.Filter
C++: protocols::loophash::LoopHashDiversifier::ranking_cenfilter() const –> class std::shared_ptr<class protocols::filters::Filter>
- static register_options() None ¶
Overload this static method if you access options within the mover.
These options will end up in -help of your application if users of this mover call register_options. Do this recursively! If you use movers within your mover, call their register_options in your register_options() method.
C++: protocols::moves::Mover::register_options() –> void
- reinitialize_for_each_job(self: pyrosetta.rosetta.protocols.moves.Mover) bool ¶
- Inform the Job Distributor (August ‘08 vintage) whether this object needs to be freshly regenerated on
each use.
C++: protocols::moves::Mover::reinitialize_for_each_job() const –> bool
- reinitialize_for_new_input(self: pyrosetta.rosetta.protocols.moves.Mover) bool ¶
- Inform the Job Distributor (August ‘08 vintage) whether this object needs to be regenerated when the input
pose is about to change, (for example, if the Mover has special code on the first apply() that is only valid for that one input pose).
C++: protocols::moves::Mover::reinitialize_for_new_input() const –> bool
- reset_status(self: pyrosetta.rosetta.protocols.moves.Mover) None ¶
resets status to SUCCESS, meant to be used before an apply(). The job distributor (august 08 vintage) uses this to ensure non-accumulation of status across apply()s.
C++: protocols::moves::Mover::reset_status() –> void
- set_current_job(self: pyrosetta.rosetta.protocols.moves.Mover, job: protocols::jobdist::BasicJob) None ¶
C++: protocols::moves::Mover::set_current_job(class std::shared_ptr<const class protocols::jobdist::BasicJob>) –> void
- set_current_tag(self: pyrosetta.rosetta.protocols.moves.Mover, new_tag: str) None ¶
C++: protocols::moves::Mover::set_current_tag(const std::string &) –> void
- set_input_pose(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
setter for poses contained for rms
C++: protocols::moves::Mover::set_input_pose(class std::shared_ptr<const class core::pose::Pose>) –> void
- set_native_pose(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
setter for native poses contained for rms —- we should get rid of this method? it is widely used, but a bit unsafe
C++: protocols::moves::Mover::set_native_pose(class std::shared_ptr<const class core::pose::Pose>) –> void
- set_type(self: pyrosetta.rosetta.protocols.moves.Mover, setting: str) None ¶
Set the ‘type’ string
C++: protocols::moves::Mover::set_type(const std::string &) –> void
- show(*args, **kwargs)¶
Overloaded function.
show(self: pyrosetta.rosetta.protocols.moves.Mover) -> None
show(self: pyrosetta.rosetta.protocols.moves.Mover, output: pyrosetta.rosetta.std.ostream) -> None
Outputs details about the Mover, including current settings.
C++: protocols::moves::Mover::show(std::ostream &) const –> void
- test_move(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
- : Unit test support function. Apply one move to a given pose.
Allows extra test specific functions to be called before applying
C++: protocols::moves::Mover::test_move(class core::pose::Pose &) –> void
- type(*args, **kwargs)¶
Overloaded function.
type(self: pyrosetta.rosetta.protocols.moves.Mover, type_in: str) -> None
Set the ‘type’ string
C++: protocols::moves::Mover::type(const std::string &) –> void
type(self: pyrosetta.rosetta.protocols.moves.Mover) -> str
Get the set ‘type’ string
C++: protocols::moves::Mover::type() const –> const std::string &
- class pyrosetta.rosetta.protocols.loophash.LoopHashDiversifierCreator¶
Bases:
MoverCreator
- assign(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifierCreator, : pyrosetta.rosetta.protocols.loophash.LoopHashDiversifierCreator) pyrosetta.rosetta.protocols.loophash.LoopHashDiversifierCreator ¶
C++: protocols::loophash::LoopHashDiversifierCreator::operator=(const class protocols::loophash::LoopHashDiversifierCreator &) –> class protocols::loophash::LoopHashDiversifierCreator &
- create_mover(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifierCreator) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::loophash::LoopHashDiversifierCreator::create_mover() const –> class std::shared_ptr<class protocols::moves::Mover>
- keyname(self: pyrosetta.rosetta.protocols.loophash.LoopHashDiversifierCreator) str ¶
C++: protocols::loophash::LoopHashDiversifierCreator::keyname() const –> std::string
- class pyrosetta.rosetta.protocols.loophash.LoopHashLibrary¶
Bases:
Mover
- apply(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
C++: protocols::loophash::LoopHashLibrary::apply(class core::pose::Pose &) –> void
- apply_random(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, pose: pyrosetta.rosetta.core.pose.Pose, fir: int, fjr: int, min_rms: float, max_rms: float) None ¶
C++: protocols::loophash::LoopHashLibrary::apply_random(class core::pose::Pose &, unsigned long &, unsigned long &, double, double) –> void
- assign(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, : pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) pyrosetta.rosetta.protocols.loophash.LoopHashLibrary ¶
C++: protocols::loophash::LoopHashLibrary::operator=(const class protocols::loophash::LoopHashLibrary &) –> class protocols::loophash::LoopHashLibrary &
- backbone_database(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) pyrosetta.rosetta.protocols.loophash.BackboneDB ¶
C++: protocols::loophash::LoopHashLibrary::backbone_database() const –> const class protocols::loophash::BackboneDB &
- clear_info(self: pyrosetta.rosetta.protocols.moves.Mover) None ¶
Strings container can be used to return miscellaneous info (as std::string) from a mover, such as notes about the results of apply(). The job distributor (Apr 09 vintage) will check this function to see if your protocol wants to add string info to the Job that ran this mover. One way this can be useful is that later, a JobOutputter may include/append this info to an output file.
clear_info is called by jd2 before calling apply
C++: protocols::moves::Mover::clear_info() –> void
- clone(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::loophash::LoopHashLibrary::clone() const –> class std::shared_ptr<class protocols::moves::Mover>
- create(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::moves::Mover::create() –> class std::shared_ptr<class protocols::moves::Mover>
- create_db(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) None ¶
C++: protocols::loophash::LoopHashLibrary::create_db() –> void
- delete_db(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) None ¶
C++: protocols::loophash::LoopHashLibrary::delete_db() –> void
- extract_data_from_pose(*args, **kwargs)¶
Overloaded function.
extract_data_from_pose(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, pose: pyrosetta.rosetta.core.pose.Pose, nres: int) -> None
extract_data_from_pose(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, pose: pyrosetta.rosetta.core.pose.Pose, nres: int, chunk: pyrosetta.rosetta.protocols.frag_picker.VallChunk) -> None
C++: protocols::loophash::LoopHashLibrary::extract_data_from_pose(class core::pose::Pose &, unsigned long, class std::shared_ptr<class protocols::frag_picker::VallChunk>) –> void
extract_data_from_pose(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, pose: pyrosetta.rosetta.core.pose.Pose) -> None
C++: protocols::loophash::LoopHashLibrary::extract_data_from_pose(class core::pose::Pose &) –> void
- fresh_instance(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::loophash::LoopHashLibrary::fresh_instance() const –> class std::shared_ptr<class protocols::moves::Mover>
- get_additional_output(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
fpd
Mechanism by which a mover may return multiple output poses from a single input pose.
Supported in JD2. Will attempt to grab additional poses until a nullptr is returned.
C++: protocols::moves::Mover::get_additional_output() –> class std::shared_ptr<class core::pose::Pose>
- get_all(*args, **kwargs)¶
Overloaded function.
get_all(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, pose: pyrosetta.rosetta.core.pose.Pose, lib_structs: pyrosetta.rosetta.std.vector_std_shared_ptr_core_io_silent_SilentStruct_t) -> None
get_all(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, pose: pyrosetta.rosetta.core.pose.Pose, lib_structs: pyrosetta.rosetta.std.vector_std_shared_ptr_core_io_silent_SilentStruct_t, start_res: int) -> None
get_all(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, pose: pyrosetta.rosetta.core.pose.Pose, lib_structs: pyrosetta.rosetta.std.vector_std_shared_ptr_core_io_silent_SilentStruct_t, start_res: int, stop_res: int) -> None
get_all(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, pose: pyrosetta.rosetta.core.pose.Pose, lib_structs: pyrosetta.rosetta.std.vector_std_shared_ptr_core_io_silent_SilentStruct_t, start_res: int, stop_res: int, min_bbrms: float) -> None
get_all(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, pose: pyrosetta.rosetta.core.pose.Pose, lib_structs: pyrosetta.rosetta.std.vector_std_shared_ptr_core_io_silent_SilentStruct_t, start_res: int, stop_res: int, min_bbrms: float, max_bbrms: float) -> None
get_all(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, pose: pyrosetta.rosetta.core.pose.Pose, lib_structs: pyrosetta.rosetta.std.vector_std_shared_ptr_core_io_silent_SilentStruct_t, start_res: int, stop_res: int, min_bbrms: float, max_bbrms: float, min_rms: float) -> None
get_all(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, pose: pyrosetta.rosetta.core.pose.Pose, lib_structs: pyrosetta.rosetta.std.vector_std_shared_ptr_core_io_silent_SilentStruct_t, start_res: int, stop_res: int, min_bbrms: float, max_bbrms: float, min_rms: float, max_rms: float) -> None
C++: protocols::loophash::LoopHashLibrary::get_all(class core::pose::Pose &, class std::vector<class std::shared_ptr<class core::io::silent::SilentStruct>, class std::allocator<class std::shared_ptr<class core::io::silent::SilentStruct> > > &, unsigned long, unsigned long, double, double, double, double) –> void
- get_current_job(self: pyrosetta.rosetta.protocols.moves.Mover) protocols::jobdist::BasicJob ¶
C++: protocols::moves::Mover::get_current_job() const –> class std::shared_ptr<const class protocols::jobdist::BasicJob>
- get_current_tag(self: pyrosetta.rosetta.protocols.moves.Mover) str ¶
- A tag is a unique identifier used to identify structures produced
by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag ) sets the tag. This functionality is not intended for use with the 2008 job distributor.
C++: protocols::moves::Mover::get_current_tag() const –> std::string
- get_extra(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) bool ¶
C++: protocols::loophash::LoopHashLibrary::get_extra() const –> bool
- get_input_pose(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
C++: protocols::moves::Mover::get_input_pose() const –> class std::shared_ptr<const class core::pose::Pose>
- get_last_move_status(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.MoverStatus ¶
returns status after an apply(). The job distributor (august 08 vintage) will check this function to see if your protocol wants to filter its results - if your protocol wants to say “that run was no good, skip it” then use the protected last_move_status(MoverStatus) to change the value that this function will return.
C++: protocols::moves::Mover::get_last_move_status() const –> enum protocols::moves::MoverStatus
- get_name(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) str ¶
C++: protocols::loophash::LoopHashLibrary::get_name() const –> std::string
- get_native_pose(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
C++: protocols::moves::Mover::get_native_pose() const –> class std::shared_ptr<const class core::pose::Pose>
- get_self_ptr(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::moves::Mover::get_self_ptr() –> class std::shared_ptr<class protocols::moves::Mover>
- get_self_weak_ptr(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.std.weak_ptr_protocols_moves_Mover_t ¶
C++: protocols::moves::Mover::get_self_weak_ptr() –> class std::weak_ptr<class protocols::moves::Mover>
- get_type(self: pyrosetta.rosetta.protocols.moves.Mover) str ¶
C++: protocols::moves::Mover::get_type() const –> std::string
- gethash(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, size: int) pyrosetta.rosetta.protocols.loophash.LoopHashMap ¶
C++: protocols::loophash::LoopHashLibrary::gethash(unsigned long) –> class protocols::loophash::LoopHashMap &
- graft_loop(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, src_pose: pyrosetta.rosetta.core.pose.Pose, tgt_pose: pyrosetta.rosetta.core.pose.Pose, myloop: pyrosetta.rosetta.protocols.loops.Loop) None ¶
C++: protocols::loophash::LoopHashLibrary::graft_loop(const class core::pose::Pose &, class core::pose::Pose &, class protocols::loops::Loop) –> void
- hash_sizes(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) pyrosetta.rosetta.std.vector_unsigned_long ¶
Return a list of the loop lengths present in the library.
C++: protocols::loophash::LoopHashLibrary::hash_sizes() const –> const class std::vector<unsigned long, class std::allocator<unsigned long> > &
- info(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.std.list_std_string_t ¶
non-const accessor
C++: protocols::moves::Mover::info() –> class std::list<std::string, class std::allocator<std::string > > &
- last_proposal_density_ratio(self: pyrosetta.rosetta.protocols.moves.Mover) float ¶
C++: protocols::moves::Mover::last_proposal_density_ratio() –> double
- load_db(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) None ¶
- Only support reading from text, extra data is mandatory. Used
when created merged text db.
C++: protocols::loophash::LoopHashLibrary::load_db() –> void
- load_mergeddb(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) None ¶
- Only support reading from merged text. Extra data is optional
and handled by extra_.
C++: protocols::loophash::LoopHashLibrary::load_mergeddb() –> void
- loopdb_range(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) Tuple[int, int] ¶
C++: protocols::loophash::LoopHashLibrary::loopdb_range() const –> struct std::pair<unsigned long, unsigned long>
- mem_foot_print(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) None ¶
C++: protocols::loophash::LoopHashLibrary::mem_foot_print() const –> void
- merge(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, second_lib: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, rms_cutoffs: pyrosetta.rosetta.utility.vector1_double) None ¶
Take two LoopHash libraries and merge them.
Throws out non-unique fragments defined as follows: if a new fragment is in a bucket with a key also in the master library, and if the RMS between the new fragment and the members of the master bucket is lower than the it is non-unique. Thus, an of zero will not throw away any fragments.
C++: protocols::loophash::LoopHashLibrary::merge(class std::shared_ptr<class protocols::loophash::LoopHashLibrary>, class utility::vector1<double, class std::allocator<double> >) –> void
- merge_bbdb(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, second_bbdb: pyrosetta.rosetta.protocols.loophash.BackboneDB, index_offset: int) bool ¶
Take two backbone databases and merge them.
Just takes Data structs from one and copies to the other
C++: protocols::loophash::LoopHashLibrary::merge_bbdb(const class protocols::loophash::BackboneDB &, unsigned long &) –> bool
- static name() str ¶
C++: protocols::moves::Mover::name() –> std::string
- parse_my_tag(self: pyrosetta.rosetta.protocols.moves.Mover, tag: pyrosetta.rosetta.utility.tag.Tag, data: pyrosetta.rosetta.basic.datacache.DataMap) None ¶
Called by MoverFactory when constructing new Movers. Takes care of the specific mover’s parsing.
C++: protocols::moves::Mover::parse_my_tag(class std::shared_ptr<const class utility::tag::Tag>, class basic::datacache::DataMap &) –> void
- provide_citation_info(self: pyrosetta.rosetta.protocols.moves.Mover, : pyrosetta.rosetta.basic.citation_manager.CitationCollectionList) None ¶
- Provide citations to the passed CitationCollectionList
Subclasses should add the info for themselves and any other classes they use.
The default implementation of this function does nothing. It may be overriden by movers wishing to provide citation information.
C++: protocols::moves::Mover::provide_citation_info(class basic::citation_manager::CitationCollectionList &) const –> void
- static register_options() None ¶
Overload this static method if you access options within the mover.
These options will end up in -help of your application if users of this mover call register_options. Do this recursively! If you use movers within your mover, call their register_options in your register_options() method.
C++: protocols::moves::Mover::register_options() –> void
- reinitialize_for_each_job(self: pyrosetta.rosetta.protocols.moves.Mover) bool ¶
- Inform the Job Distributor (August ‘08 vintage) whether this object needs to be freshly regenerated on
each use.
C++: protocols::moves::Mover::reinitialize_for_each_job() const –> bool
- reinitialize_for_new_input(self: pyrosetta.rosetta.protocols.moves.Mover) bool ¶
- Inform the Job Distributor (August ‘08 vintage) whether this object needs to be regenerated when the input
pose is about to change, (for example, if the Mover has special code on the first apply() that is only valid for that one input pose).
C++: protocols::moves::Mover::reinitialize_for_new_input() const –> bool
- reset_status(self: pyrosetta.rosetta.protocols.moves.Mover) None ¶
resets status to SUCCESS, meant to be used before an apply(). The job distributor (august 08 vintage) uses this to ensure non-accumulation of status across apply()s.
C++: protocols::moves::Mover::reset_status() –> void
- save_db(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) None ¶
Only support writing to text, always include extra data
C++: protocols::loophash::LoopHashLibrary::save_db() const –> void
- set_create_db(*args, **kwargs)¶
Overloaded function.
set_create_db(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) -> None
set_create_db(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, setting: bool) -> None
C++: protocols::loophash::LoopHashLibrary::set_create_db(bool) –> void
- set_current_job(self: pyrosetta.rosetta.protocols.moves.Mover, job: protocols::jobdist::BasicJob) None ¶
C++: protocols::moves::Mover::set_current_job(class std::shared_ptr<const class protocols::jobdist::BasicJob>) –> void
- set_current_tag(self: pyrosetta.rosetta.protocols.moves.Mover, new_tag: str) None ¶
C++: protocols::moves::Mover::set_current_tag(const std::string &) –> void
- set_db_path(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, setting: str) None ¶
C++: protocols::loophash::LoopHashLibrary::set_db_path(std::string) –> void
- set_default_score_functions(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) None ¶
C++: protocols::loophash::LoopHashLibrary::set_default_score_functions() –> void
- set_input_pose(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
setter for poses contained for rms
C++: protocols::moves::Mover::set_input_pose(class std::shared_ptr<const class core::pose::Pose>) –> void
- set_native_pose(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
setter for native poses contained for rms —- we should get rid of this method? it is widely used, but a bit unsafe
C++: protocols::moves::Mover::set_native_pose(class std::shared_ptr<const class core::pose::Pose>) –> void
- set_type(self: pyrosetta.rosetta.protocols.moves.Mover, setting: str) None ¶
Set the ‘type’ string
C++: protocols::moves::Mover::set_type(const std::string &) –> void
- setup_hash_maps(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) None ¶
C++: protocols::loophash::LoopHashLibrary::setup_hash_maps() –> void
- show(*args, **kwargs)¶
Overloaded function.
show(self: pyrosetta.rosetta.protocols.moves.Mover) -> None
show(self: pyrosetta.rosetta.protocols.moves.Mover, output: pyrosetta.rosetta.std.ostream) -> None
Outputs details about the Mover, including current settings.
C++: protocols::moves::Mover::show(std::ostream &) const –> void
- sort(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary) None ¶
- This function destroys the backbone_index_map reference, so
sorting is only done when the hash will not longer be used. Required after merging, before saving so that merged db can be loaded as slices.
C++: protocols::loophash::LoopHashLibrary::sort() –> void
- test_loop_sample(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, pose: pyrosetta.rosetta.core.pose.Pose, nres: int) None ¶
C++: protocols::loophash::LoopHashLibrary::test_loop_sample(class core::pose::Pose &, unsigned long) –> void
- test_move(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
- : Unit test support function. Apply one move to a given pose.
Allows extra test specific functions to be called before applying
C++: protocols::moves::Mover::test_move(class core::pose::Pose &) –> void
- test_saving_library(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibrary, : pyrosetta.rosetta.core.pose.Pose, ir: int, deposit: bool) bool ¶
C++: protocols::loophash::LoopHashLibrary::test_saving_library(class core::pose::Pose, unsigned long, bool) –> bool
- type(*args, **kwargs)¶
Overloaded function.
type(self: pyrosetta.rosetta.protocols.moves.Mover, type_in: str) -> None
Set the ‘type’ string
C++: protocols::moves::Mover::type(const std::string &) –> void
type(self: pyrosetta.rosetta.protocols.moves.Mover) -> str
Get the set ‘type’ string
C++: protocols::moves::Mover::type() const –> const std::string &
- class pyrosetta.rosetta.protocols.loophash.LoopHashLibraryLoader¶
Bases:
ResourceLoader
%LoopHashLibraryLoader constructs a LoopHashLibrary instance from data provided by the %ResourceManager.
The %LoopHashLibraryLoader is given a LoopHashLibraryOptions containing a %vector of loop lengths from the ResourceManager. This information is then used to produce a LoopHashLibraryCOP to return to the protocol.
- assign(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibraryLoader, : pyrosetta.rosetta.protocols.loophash.LoopHashLibraryLoader) pyrosetta.rosetta.protocols.loophash.LoopHashLibraryLoader ¶
C++: protocols::loophash::LoopHashLibraryLoader::operator=(const class protocols::loophash::LoopHashLibraryLoader &) –> class protocols::loophash::LoopHashLibraryLoader &
- static classname() str ¶
C++: protocols::loophash::LoopHashLibraryLoader::classname() –> std::string
- class pyrosetta.rosetta.protocols.loophash.LoopHashLibraryLoaderCreator¶
Bases:
ResourceLoaderCreator
%LoopHashLibraryLoaderCreator allows the ResourceLoaderFactory to create a LoopHashLibraryLoader instance.
The LoopHashLibraryLoader class can be constructed from the string “LoopHashLibrary”, which enables a user to specify that this type of %resource is required for a particular %job in their XML input file.
- assign(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibraryLoaderCreator, : pyrosetta.rosetta.protocols.loophash.LoopHashLibraryLoaderCreator) pyrosetta.rosetta.protocols.loophash.LoopHashLibraryLoaderCreator ¶
C++: protocols::loophash::LoopHashLibraryLoaderCreator::operator=(const class protocols::loophash::LoopHashLibraryLoaderCreator &) –> class protocols::loophash::LoopHashLibraryLoaderCreator &
- create_resource_loader(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibraryLoaderCreator) pyrosetta.rosetta.basic.resource_manager.ResourceLoader ¶
Return a up-casted owning pointer (ResourceLoaderOP) to the resource loader.
C++: protocols::loophash::LoopHashLibraryLoaderCreator::create_resource_loader() const –> class std::shared_ptr<class basic::resource_manager::ResourceLoader>
- loader_type(self: pyrosetta.rosetta.protocols.loophash.LoopHashLibraryLoaderCreator) str ¶
Return the string identifier for the associated ResourceLoader (LoopHashLibrary).
C++: protocols::loophash::LoopHashLibraryLoaderCreator::loader_type() const –> std::string
- class pyrosetta.rosetta.protocols.loophash.LoopHashMap¶
Bases:
pybind11_object
the loop hash map stores LeapIndexes and a hashmap to access those LeapIndexes quickly by their 6D coordinates.
- add_leap(*args, **kwargs)¶
Overloaded function.
add_leap(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap, leap_index: pyrosetta.rosetta.protocols.loophash.LeapIndex, transform: pyrosetta.rosetta.utility.fixedsizearray1_double_6_t) -> None
Add a leap/loop to the HashMap
C++: protocols::loophash::LoopHashMap::add_leap(const struct protocols::loophash::LeapIndex &, class utility::fixedsizearray1<double, 6> &) –> void
add_leap(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap, leap_index: pyrosetta.rosetta.protocols.loophash.LeapIndex, key: int) -> None
Add a leap/loop to the HashMap with a key, skipping hashing
C++: protocols::loophash::LoopHashMap::add_leap(const struct protocols::loophash::LeapIndex &, unsigned long) –> void
- add_legacyleap(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap, legacyleap_index: pyrosetta.rosetta.protocols.loophash.LegacyLeapIndex) None ¶
Add an legacy leap/loop to the HashMap
C++: protocols::loophash::LoopHashMap::add_legacyleap(const struct protocols::loophash::LegacyLeapIndex &) –> void
- assign(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap, other: pyrosetta.rosetta.protocols.loophash.LoopHashMap) pyrosetta.rosetta.protocols.loophash.LoopHashMap ¶
C++: protocols::loophash::LoopHashMap::operator=(const class protocols::loophash::LoopHashMap &) –> class protocols::loophash::LoopHashMap &
- get_loop_size(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap) int ¶
Query the loopsize of this LoopHashMap
C++: protocols::loophash::LoopHashMap::get_loop_size() const –> unsigned long
- get_peptide(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap, index: int) pyrosetta.rosetta.protocols.loophash.LeapIndex ¶
Obtain an index to a given peptide saved
C++: protocols::loophash::LoopHashMap::get_peptide(unsigned long) const –> const struct protocols::loophash::LeapIndex &
- lookup(*args, **kwargs)¶
Overloaded function.
lookup(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap, transform: pyrosetta.rosetta.utility.fixedsizearray1_double_6_t, result: pyrosetta.rosetta.std.vector_unsigned_long) -> None
Append to a bucket of vectors in the appropriate bin, lookup by transform
C++: protocols::loophash::LoopHashMap::lookup(class utility::fixedsizearray1<double, 6>, class std::vector<unsigned long, class std::allocator<unsigned long> > &) const –> void
lookup(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap, index: int, result: pyrosetta.rosetta.std.vector_unsigned_long) -> None
- Append to a bucket of vectors in the appropriate bin, lookup by bin index
Using core::Size instead of boost::uinst64_t
C++: protocols::loophash::LoopHashMap::lookup(unsigned long, class std::vector<unsigned long, class std::allocator<unsigned long> > &) const –> void
- lookup_withkey(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap, key: int, result: pyrosetta.rosetta.std.vector_unsigned_long) None ¶
Return a vector of loops with equal keys given a key
C++: protocols::loophash::LoopHashMap::lookup_withkey(unsigned long, class std::vector<unsigned long, class std::allocator<unsigned long> > &) const –> void
- mem_foot_print(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap) None ¶
Return the memory usage of this class
C++: protocols::loophash::LoopHashMap::mem_foot_print() const –> void
- n_loops(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap) int ¶
C++: protocols::loophash::LoopHashMap::n_loops() const –> unsigned long
- radial_count(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap, radius: int, center: pyrosetta.rosetta.utility.fixedsizearray1_double_6_t) int ¶
count hits in the appropriate bin, radial lookup by transform
C++: protocols::loophash::LoopHashMap::radial_count(unsigned long, class utility::fixedsizearray1<double, 6>) const –> unsigned long
- radial_lookup(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap, radius: int, transform: pyrosetta.rosetta.utility.fixedsizearray1_double_6_t, result: pyrosetta.rosetta.std.vector_unsigned_long) None ¶
Append to a bucket of vectors in the appropriate bin, radial lookup by transform
C++: protocols::loophash::LoopHashMap::radial_lookup(unsigned long, class utility::fixedsizearray1<double, 6>, class std::vector<unsigned long, class std::allocator<unsigned long> > &) const –> void
- radial_lookup_withkey(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap, key: int, radius: int, result: pyrosetta.rosetta.std.vector_unsigned_long) None ¶
Return a vector of loops with equal keys given a key
C++: protocols::loophash::LoopHashMap::radial_lookup_withkey(unsigned long, unsigned long, class std::vector<unsigned long, class std::allocator<unsigned long> > &) const –> void
- read_db(*args, **kwargs)¶
Overloaded function.
read_db(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap, filename: str, loopdb_range: Tuple[int, int], homolog_index: pyrosetta.rosetta.std.map_unsigned_long_bool) -> None
Basic IO functionality - allows reading and writing text states to/from disk
C++: protocols::loophash::LoopHashMap::read_db(std::string, struct std::pair<unsigned long, unsigned long>, class std::map<unsigned long, bool, struct std::less<unsigned long>, class std::allocator<struct std::pair<const unsigned long, bool> > > &) –> void
read_db(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap, filename: str) -> None
C++: protocols::loophash::LoopHashMap::read_db(std::string) –> void
- read_legacydb(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap, filename: str) None ¶
Reads legacy binary dbs
C++: protocols::loophash::LoopHashMap::read_legacydb(std::string) –> void
- return_key(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap, bb_index: int) int ¶
- Returns a hashmap key given a member of a bucket
Don’t think boost implements this, have to manually look it up
C++: protocols::loophash::LoopHashMap::return_key(unsigned long) const –> unsigned long
- sort(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap) None ¶
Sorts the loopdb_ by leap_index.index
C++: protocols::loophash::LoopHashMap::sort() –> void
- write_db(self: pyrosetta.rosetta.protocols.loophash.LoopHashMap, filename: str) None ¶
Basic IO functionality - allows reading and writing text states to/from disk
C++: protocols::loophash::LoopHashMap::write_db(std::string) const –> void
- class pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper¶
Bases:
Mover
Use LoopHash to sample new high-resolution conformations for the given pose.
The algorithm in pseudo-code: - Insert as many loops as you can into the regions you’re interested in. - Score each insertion using the “centroid” filter, and discard the ones
that don’t score well if you have too many.
Use FastRelax in “batch-mode” (what’s that? KBK) to relax the remaining insertions with a full-atom score function.
Score each relaxed structure using the “fullatom” filter.
Apply the best-scoring one.
- add_loop_size(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper, loop_size: int) None ¶
C++: protocols::loophash::LoopHashMoverWrapper::add_loop_size(const unsigned long) –> void
- apply(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
C++: protocols::loophash::LoopHashMoverWrapper::apply(class core::pose::Pose &) –> void
- assign(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper, : pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper) pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper ¶
C++: protocols::loophash::LoopHashMoverWrapper::operator=(const class protocols::loophash::LoopHashMoverWrapper &) –> class protocols::loophash::LoopHashMoverWrapper &
- cenfilter(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper, cenfilter: pyrosetta.rosetta.protocols.filters.Filter) None ¶
C++: protocols::loophash::LoopHashMoverWrapper::cenfilter(class std::shared_ptr<class protocols::filters::Filter>) –> void
- clear_info(self: pyrosetta.rosetta.protocols.moves.Mover) None ¶
Strings container can be used to return miscellaneous info (as std::string) from a mover, such as notes about the results of apply(). The job distributor (Apr 09 vintage) will check this function to see if your protocol wants to add string info to the Job that ran this mover. One way this can be useful is that later, a JobOutputter may include/append this info to an output file.
clear_info is called by jd2 before calling apply
C++: protocols::moves::Mover::clear_info() –> void
- clone(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::loophash::LoopHashMoverWrapper::clone() const –> class std::shared_ptr<class protocols::moves::Mover>
- create(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::moves::Mover::create() –> class std::shared_ptr<class protocols::moves::Mover>
- fafilter(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper, fafilter: pyrosetta.rosetta.protocols.filters.Filter) None ¶
C++: protocols::loophash::LoopHashMoverWrapper::fafilter(class std::shared_ptr<class protocols::filters::Filter>) –> void
- fresh_instance(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::loophash::LoopHashMoverWrapper::fresh_instance() const –> class std::shared_ptr<class protocols::moves::Mover>
- get_additional_output(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper) pyrosetta.rosetta.core.pose.Pose ¶
C++: protocols::loophash::LoopHashMoverWrapper::get_additional_output() –> class std::shared_ptr<class core::pose::Pose>
- get_current_job(self: pyrosetta.rosetta.protocols.moves.Mover) protocols::jobdist::BasicJob ¶
C++: protocols::moves::Mover::get_current_job() const –> class std::shared_ptr<const class protocols::jobdist::BasicJob>
- get_current_tag(self: pyrosetta.rosetta.protocols.moves.Mover) str ¶
- A tag is a unique identifier used to identify structures produced
by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag ) sets the tag. This functionality is not intended for use with the 2008 job distributor.
C++: protocols::moves::Mover::get_current_tag() const –> std::string
- get_input_pose(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
C++: protocols::moves::Mover::get_input_pose() const –> class std::shared_ptr<const class core::pose::Pose>
- get_last_move_status(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.MoverStatus ¶
returns status after an apply(). The job distributor (august 08 vintage) will check this function to see if your protocol wants to filter its results - if your protocol wants to say “that run was no good, skip it” then use the protected last_move_status(MoverStatus) to change the value that this function will return.
C++: protocols::moves::Mover::get_last_move_status() const –> enum protocols::moves::MoverStatus
- get_name(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper) str ¶
C++: protocols::loophash::LoopHashMoverWrapper::get_name() const –> std::string
- get_native_pose(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
C++: protocols::moves::Mover::get_native_pose() const –> class std::shared_ptr<const class core::pose::Pose>
- get_self_ptr(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::moves::Mover::get_self_ptr() –> class std::shared_ptr<class protocols::moves::Mover>
- get_self_weak_ptr(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.std.weak_ptr_protocols_moves_Mover_t ¶
C++: protocols::moves::Mover::get_self_weak_ptr() –> class std::weak_ptr<class protocols::moves::Mover>
- get_type(self: pyrosetta.rosetta.protocols.moves.Mover) str ¶
C++: protocols::moves::Mover::get_type() const –> std::string
- info(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.std.list_std_string_t ¶
non-const accessor
C++: protocols::moves::Mover::info() –> class std::list<std::string, class std::allocator<std::string > > &
- last_proposal_density_ratio(self: pyrosetta.rosetta.protocols.moves.Mover) float ¶
C++: protocols::moves::Mover::last_proposal_density_ratio() –> double
- loop_sizes(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper) pyrosetta.rosetta.utility.vector1_unsigned_long ¶
C++: protocols::loophash::LoopHashMoverWrapper::loop_sizes() const –> class utility::vector1<unsigned long, class std::allocator<unsigned long> >
- max_bbrms(*args, **kwargs)¶
Overloaded function.
max_bbrms(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper) -> float
C++: protocols::loophash::LoopHashMoverWrapper::max_bbrms() const –> double
max_bbrms(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper, max_bbrms: float) -> None
C++: protocols::loophash::LoopHashMoverWrapper::max_bbrms(const double) –> void
- max_nstruct(*args, **kwargs)¶
Overloaded function.
max_nstruct(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper) -> int
C++: protocols::loophash::LoopHashMoverWrapper::max_nstruct() const –> unsigned long
max_nstruct(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper, max_nstruct: int) -> None
C++: protocols::loophash::LoopHashMoverWrapper::max_nstruct(const unsigned long) –> void
- max_rms(*args, **kwargs)¶
Overloaded function.
max_rms(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper) -> float
C++: protocols::loophash::LoopHashMoverWrapper::max_rms() const –> double
max_rms(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper, max_rms: float) -> None
C++: protocols::loophash::LoopHashMoverWrapper::max_rms(const double) –> void
- min_bbrms(*args, **kwargs)¶
Overloaded function.
min_bbrms(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper) -> float
C++: protocols::loophash::LoopHashMoverWrapper::min_bbrms() const –> double
min_bbrms(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper, min_bbrms: float) -> None
C++: protocols::loophash::LoopHashMoverWrapper::min_bbrms(const double) –> void
- min_rms(*args, **kwargs)¶
Overloaded function.
min_rms(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper) -> float
C++: protocols::loophash::LoopHashMoverWrapper::min_rms() const –> double
min_rms(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper, min_rms: float) -> None
C++: protocols::loophash::LoopHashMoverWrapper::min_rms(const double) –> void
- static mover_name() str ¶
C++: protocols::loophash::LoopHashMoverWrapper::mover_name() –> std::string
- static name() str ¶
C++: protocols::moves::Mover::name() –> std::string
- parse_my_tag(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper, tag: pyrosetta.rosetta.utility.tag.Tag, : pyrosetta.rosetta.basic.datacache.DataMap) None ¶
C++: protocols::loophash::LoopHashMoverWrapper::parse_my_tag(class std::shared_ptr<const class utility::tag::Tag>, class basic::datacache::DataMap &) –> void
- provide_citation_info(self: pyrosetta.rosetta.protocols.moves.Mover, : pyrosetta.rosetta.basic.citation_manager.CitationCollectionList) None ¶
- Provide citations to the passed CitationCollectionList
Subclasses should add the info for themselves and any other classes they use.
The default implementation of this function does nothing. It may be overriden by movers wishing to provide citation information.
C++: protocols::moves::Mover::provide_citation_info(class basic::citation_manager::CitationCollectionList &) const –> void
- static provide_xml_schema(xsd: utility::tag::XMLSchemaDefinition) None ¶
C++: protocols::loophash::LoopHashMoverWrapper::provide_xml_schema(class utility::tag::XMLSchemaDefinition &) –> void
- ranking_cenfilter(*args, **kwargs)¶
Overloaded function.
ranking_cenfilter(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper, filter: pyrosetta.rosetta.protocols.filters.Filter) -> None
C++: protocols::loophash::LoopHashMoverWrapper::ranking_cenfilter(class std::shared_ptr<class protocols::filters::Filter>) –> void
ranking_cenfilter(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper) -> pyrosetta.rosetta.protocols.filters.Filter
C++: protocols::loophash::LoopHashMoverWrapper::ranking_cenfilter() const –> class std::shared_ptr<class protocols::filters::Filter>
- ranking_fafilter(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper, ranking_fafilter: pyrosetta.rosetta.protocols.filters.Filter) None ¶
C++: protocols::loophash::LoopHashMoverWrapper::ranking_fafilter(class std::shared_ptr<class protocols::filters::Filter>) –> void
- static register_options() None ¶
Overload this static method if you access options within the mover.
These options will end up in -help of your application if users of this mover call register_options. Do this recursively! If you use movers within your mover, call their register_options in your register_options() method.
C++: protocols::moves::Mover::register_options() –> void
- reinitialize_for_each_job(self: pyrosetta.rosetta.protocols.moves.Mover) bool ¶
- Inform the Job Distributor (August ‘08 vintage) whether this object needs to be freshly regenerated on
each use.
C++: protocols::moves::Mover::reinitialize_for_each_job() const –> bool
- reinitialize_for_new_input(self: pyrosetta.rosetta.protocols.moves.Mover) bool ¶
- Inform the Job Distributor (August ‘08 vintage) whether this object needs to be regenerated when the input
pose is about to change, (for example, if the Mover has special code on the first apply() that is only valid for that one input pose).
C++: protocols::moves::Mover::reinitialize_for_new_input() const –> bool
- relax_mover(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapper, relax_mover: pyrosetta.rosetta.protocols.relax.FastRelax) None ¶
C++: protocols::loophash::LoopHashMoverWrapper::relax_mover(class std::shared_ptr<class protocols::relax::FastRelax>) –> void
- reset_status(self: pyrosetta.rosetta.protocols.moves.Mover) None ¶
resets status to SUCCESS, meant to be used before an apply(). The job distributor (august 08 vintage) uses this to ensure non-accumulation of status across apply()s.
C++: protocols::moves::Mover::reset_status() –> void
- set_current_job(self: pyrosetta.rosetta.protocols.moves.Mover, job: protocols::jobdist::BasicJob) None ¶
C++: protocols::moves::Mover::set_current_job(class std::shared_ptr<const class protocols::jobdist::BasicJob>) –> void
- set_current_tag(self: pyrosetta.rosetta.protocols.moves.Mover, new_tag: str) None ¶
C++: protocols::moves::Mover::set_current_tag(const std::string &) –> void
- set_input_pose(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
setter for poses contained for rms
C++: protocols::moves::Mover::set_input_pose(class std::shared_ptr<const class core::pose::Pose>) –> void
- set_native_pose(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
setter for native poses contained for rms —- we should get rid of this method? it is widely used, but a bit unsafe
C++: protocols::moves::Mover::set_native_pose(class std::shared_ptr<const class core::pose::Pose>) –> void
- set_type(self: pyrosetta.rosetta.protocols.moves.Mover, setting: str) None ¶
Set the ‘type’ string
C++: protocols::moves::Mover::set_type(const std::string &) –> void
- show(*args, **kwargs)¶
Overloaded function.
show(self: pyrosetta.rosetta.protocols.moves.Mover) -> None
show(self: pyrosetta.rosetta.protocols.moves.Mover, output: pyrosetta.rosetta.std.ostream) -> None
Outputs details about the Mover, including current settings.
C++: protocols::moves::Mover::show(std::ostream &) const –> void
- test_move(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
- : Unit test support function. Apply one move to a given pose.
Allows extra test specific functions to be called before applying
C++: protocols::moves::Mover::test_move(class core::pose::Pose &) –> void
- type(*args, **kwargs)¶
Overloaded function.
type(self: pyrosetta.rosetta.protocols.moves.Mover, type_in: str) -> None
Set the ‘type’ string
C++: protocols::moves::Mover::type(const std::string &) –> void
type(self: pyrosetta.rosetta.protocols.moves.Mover) -> str
Get the set ‘type’ string
C++: protocols::moves::Mover::type() const –> const std::string &
- class pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapperCreator¶
Bases:
MoverCreator
- assign(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapperCreator, : pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapperCreator) pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapperCreator ¶
C++: protocols::loophash::LoopHashMoverWrapperCreator::operator=(const class protocols::loophash::LoopHashMoverWrapperCreator &) –> class protocols::loophash::LoopHashMoverWrapperCreator &
- create_mover(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapperCreator) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::loophash::LoopHashMoverWrapperCreator::create_mover() const –> class std::shared_ptr<class protocols::moves::Mover>
- keyname(self: pyrosetta.rosetta.protocols.loophash.LoopHashMoverWrapperCreator) str ¶
C++: protocols::loophash::LoopHashMoverWrapperCreator::keyname() const –> std::string
- class pyrosetta.rosetta.protocols.loophash.LoopHashRelaxProtocol¶
Bases:
Mover
Not implemented!
- apply(self: pyrosetta.rosetta.protocols.loophash.LoopHashRelaxProtocol, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
C++: protocols::loophash::LoopHashRelaxProtocol::apply(class core::pose::Pose &) –> void
- assign(self: pyrosetta.rosetta.protocols.loophash.LoopHashRelaxProtocol, : pyrosetta.rosetta.protocols.loophash.LoopHashRelaxProtocol) pyrosetta.rosetta.protocols.loophash.LoopHashRelaxProtocol ¶
C++: protocols::loophash::LoopHashRelaxProtocol::operator=(const class protocols::loophash::LoopHashRelaxProtocol &) –> class protocols::loophash::LoopHashRelaxProtocol &
- clear_info(self: pyrosetta.rosetta.protocols.moves.Mover) None ¶
Strings container can be used to return miscellaneous info (as std::string) from a mover, such as notes about the results of apply(). The job distributor (Apr 09 vintage) will check this function to see if your protocol wants to add string info to the Job that ran this mover. One way this can be useful is that later, a JobOutputter may include/append this info to an output file.
clear_info is called by jd2 before calling apply
C++: protocols::moves::Mover::clear_info() –> void
- clone(self: pyrosetta.rosetta.protocols.loophash.LoopHashRelaxProtocol) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::loophash::LoopHashRelaxProtocol::clone() const –> class std::shared_ptr<class protocols::moves::Mover>
- create(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::moves::Mover::create() –> class std::shared_ptr<class protocols::moves::Mover>
- fresh_instance(self: pyrosetta.rosetta.protocols.loophash.LoopHashRelaxProtocol) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::loophash::LoopHashRelaxProtocol::fresh_instance() const –> class std::shared_ptr<class protocols::moves::Mover>
- get_additional_output(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
fpd
Mechanism by which a mover may return multiple output poses from a single input pose.
Supported in JD2. Will attempt to grab additional poses until a nullptr is returned.
C++: protocols::moves::Mover::get_additional_output() –> class std::shared_ptr<class core::pose::Pose>
- get_current_job(self: pyrosetta.rosetta.protocols.moves.Mover) protocols::jobdist::BasicJob ¶
C++: protocols::moves::Mover::get_current_job() const –> class std::shared_ptr<const class protocols::jobdist::BasicJob>
- get_current_tag(self: pyrosetta.rosetta.protocols.moves.Mover) str ¶
- A tag is a unique identifier used to identify structures produced
by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag ) sets the tag. This functionality is not intended for use with the 2008 job distributor.
C++: protocols::moves::Mover::get_current_tag() const –> std::string
- get_input_pose(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
C++: protocols::moves::Mover::get_input_pose() const –> class std::shared_ptr<const class core::pose::Pose>
- get_last_move_status(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.MoverStatus ¶
returns status after an apply(). The job distributor (august 08 vintage) will check this function to see if your protocol wants to filter its results - if your protocol wants to say “that run was no good, skip it” then use the protected last_move_status(MoverStatus) to change the value that this function will return.
C++: protocols::moves::Mover::get_last_move_status() const –> enum protocols::moves::MoverStatus
- get_name(self: pyrosetta.rosetta.protocols.loophash.LoopHashRelaxProtocol) str ¶
C++: protocols::loophash::LoopHashRelaxProtocol::get_name() const –> std::string
- get_native_pose(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
C++: protocols::moves::Mover::get_native_pose() const –> class std::shared_ptr<const class core::pose::Pose>
- get_self_ptr(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::moves::Mover::get_self_ptr() –> class std::shared_ptr<class protocols::moves::Mover>
- get_self_weak_ptr(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.std.weak_ptr_protocols_moves_Mover_t ¶
C++: protocols::moves::Mover::get_self_weak_ptr() –> class std::weak_ptr<class protocols::moves::Mover>
- get_type(self: pyrosetta.rosetta.protocols.moves.Mover) str ¶
C++: protocols::moves::Mover::get_type() const –> std::string
- info(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.std.list_std_string_t ¶
non-const accessor
C++: protocols::moves::Mover::info() –> class std::list<std::string, class std::allocator<std::string > > &
- last_proposal_density_ratio(self: pyrosetta.rosetta.protocols.moves.Mover) float ¶
C++: protocols::moves::Mover::last_proposal_density_ratio() –> double
- manual_call(self: pyrosetta.rosetta.protocols.loophash.LoopHashRelaxProtocol, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
C++: protocols::loophash::LoopHashRelaxProtocol::manual_call(class core::pose::Pose &) –> void
- static name() str ¶
C++: protocols::moves::Mover::name() –> std::string
- parse_my_tag(self: pyrosetta.rosetta.protocols.moves.Mover, tag: pyrosetta.rosetta.utility.tag.Tag, data: pyrosetta.rosetta.basic.datacache.DataMap) None ¶
Called by MoverFactory when constructing new Movers. Takes care of the specific mover’s parsing.
C++: protocols::moves::Mover::parse_my_tag(class std::shared_ptr<const class utility::tag::Tag>, class basic::datacache::DataMap &) –> void
- provide_citation_info(self: pyrosetta.rosetta.protocols.moves.Mover, : pyrosetta.rosetta.basic.citation_manager.CitationCollectionList) None ¶
- Provide citations to the passed CitationCollectionList
Subclasses should add the info for themselves and any other classes they use.
The default implementation of this function does nothing. It may be overriden by movers wishing to provide citation information.
C++: protocols::moves::Mover::provide_citation_info(class basic::citation_manager::CitationCollectionList &) const –> void
- static register_options() None ¶
Overload this static method if you access options within the mover.
These options will end up in -help of your application if users of this mover call register_options. Do this recursively! If you use movers within your mover, call their register_options in your register_options() method.
C++: protocols::moves::Mover::register_options() –> void
- reinitialize_for_each_job(self: pyrosetta.rosetta.protocols.moves.Mover) bool ¶
- Inform the Job Distributor (August ‘08 vintage) whether this object needs to be freshly regenerated on
each use.
C++: protocols::moves::Mover::reinitialize_for_each_job() const –> bool
- reinitialize_for_new_input(self: pyrosetta.rosetta.protocols.moves.Mover) bool ¶
- Inform the Job Distributor (August ‘08 vintage) whether this object needs to be regenerated when the input
pose is about to change, (for example, if the Mover has special code on the first apply() that is only valid for that one input pose).
C++: protocols::moves::Mover::reinitialize_for_new_input() const –> bool
- reset_status(self: pyrosetta.rosetta.protocols.moves.Mover) None ¶
resets status to SUCCESS, meant to be used before an apply(). The job distributor (august 08 vintage) uses this to ensure non-accumulation of status across apply()s.
C++: protocols::moves::Mover::reset_status() –> void
- set_current_job(self: pyrosetta.rosetta.protocols.moves.Mover, job: protocols::jobdist::BasicJob) None ¶
C++: protocols::moves::Mover::set_current_job(class std::shared_ptr<const class protocols::jobdist::BasicJob>) –> void
- set_current_tag(self: pyrosetta.rosetta.protocols.moves.Mover, new_tag: str) None ¶
C++: protocols::moves::Mover::set_current_tag(const std::string &) –> void
- set_input_pose(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
setter for poses contained for rms
C++: protocols::moves::Mover::set_input_pose(class std::shared_ptr<const class core::pose::Pose>) –> void
- set_native_pose(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
setter for native poses contained for rms —- we should get rid of this method? it is widely used, but a bit unsafe
C++: protocols::moves::Mover::set_native_pose(class std::shared_ptr<const class core::pose::Pose>) –> void
- set_type(self: pyrosetta.rosetta.protocols.moves.Mover, setting: str) None ¶
Set the ‘type’ string
C++: protocols::moves::Mover::set_type(const std::string &) –> void
- show(*args, **kwargs)¶
Overloaded function.
show(self: pyrosetta.rosetta.protocols.moves.Mover) -> None
show(self: pyrosetta.rosetta.protocols.moves.Mover, output: pyrosetta.rosetta.std.ostream) -> None
Outputs details about the Mover, including current settings.
C++: protocols::moves::Mover::show(std::ostream &) const –> void
- test_move(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
- : Unit test support function. Apply one move to a given pose.
Allows extra test specific functions to be called before applying
C++: protocols::moves::Mover::test_move(class core::pose::Pose &) –> void
- type(*args, **kwargs)¶
Overloaded function.
type(self: pyrosetta.rosetta.protocols.moves.Mover, type_in: str) -> None
Set the ‘type’ string
C++: protocols::moves::Mover::type(const std::string &) –> void
type(self: pyrosetta.rosetta.protocols.moves.Mover) -> str
Get the set ‘type’ string
C++: protocols::moves::Mover::type() const –> const std::string &
- class pyrosetta.rosetta.protocols.loophash.LoopHashSampler¶
Bases:
pybind11_object
Create candidate structures where some residues have been sampled by loophash.
- assign(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler, : pyrosetta.rosetta.protocols.loophash.LoopHashSampler) pyrosetta.rosetta.protocols.loophash.LoopHashSampler ¶
C++: protocols::loophash::LoopHashSampler::operator=(const class protocols::loophash::LoopHashSampler &) –> class protocols::loophash::LoopHashSampler &
- build_structures(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler, start_pose: pyrosetta.rosetta.core.pose.Pose, lib_structs: pyrosetta.rosetta.std.vector_std_shared_ptr_core_io_silent_SilentStruct_t) None ¶
- Create a set of structures for the given range of residues and
other parameters stored in this class.
The pose to sample.
The resulting structures.
The algorithm, in pseudocode: - For each residue between and
For each loop length in the database - Calculate the rigid-body transformation between the ends of a loop
starting at the current residue and extending the current length.
For each radius from 0 to - Do a radial hashmap search for that radius. - For each hit:
Discard if the RMSD to the starting pose is either too low or too high
Discard if there are Ramachandran outliers.
Otherwise, keep!
For each remaining hit: - Insert the hit into a copy of the starting pose. - Create a silent file representation of that pose and some
information describing to how it was generated, and add it to
C++: protocols::loophash::LoopHashSampler::build_structures(const class core::pose::Pose &, class std::vector<class std::shared_ptr<class core::io::silent::SilentStruct>, class std::allocator<class std::shared_ptr<class core::io::silent::SilentStruct> > > &) –> void
- close_gaps(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler, start_pose: pyrosetta.rosetta.core.pose.Pose, lib_structs: pyrosetta.rosetta.std.vector_core_pose_Pose, loop_size: int) None ¶
Not implemented! Create a set of structures with closed gaps.
C++: protocols::loophash::LoopHashSampler::close_gaps(const class core::pose::Pose &, class std::vector<class core::pose::Pose, class std::allocator<class core::pose::Pose> > &, unsigned long) –> void
- get_filter_by_phipsi(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler) bool ¶
C++: protocols::loophash::LoopHashSampler::get_filter_by_phipsi() –> bool
- get_max_bbrms(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler) float ¶
C++: protocols::loophash::LoopHashSampler::get_max_bbrms() –> double
- get_max_nstruct(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler) int ¶
C++: protocols::loophash::LoopHashSampler::get_max_nstruct() –> unsigned long
- get_max_rms(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler) float ¶
C++: protocols::loophash::LoopHashSampler::get_max_rms() –> double
- get_min_bbrms(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler) float ¶
C++: protocols::loophash::LoopHashSampler::get_min_bbrms() –> double
- get_min_rms(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler) float ¶
C++: protocols::loophash::LoopHashSampler::get_min_rms() –> double
- get_start_res(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler) int ¶
C++: protocols::loophash::LoopHashSampler::get_start_res() –> unsigned long
- get_stop_res(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler) int ¶
C++: protocols::loophash::LoopHashSampler::get_stop_res() –> unsigned long
- set_defaults(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler) None ¶
Load default values from the command line.
C++: protocols::loophash::LoopHashSampler::set_defaults() –> void
- set_filter_by_phipsi(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler, value: bool) None ¶
C++: protocols::loophash::LoopHashSampler::set_filter_by_phipsi(bool) –> void
- set_max_bbrms(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler, value: float) None ¶
C++: protocols::loophash::LoopHashSampler::set_max_bbrms(double) –> void
- set_max_nstruct(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler, value: int) None ¶
C++: protocols::loophash::LoopHashSampler::set_max_nstruct(unsigned long) –> void
- set_max_radius(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler, value: int) None ¶
C++: protocols::loophash::LoopHashSampler::set_max_radius(unsigned long) –> void
- set_max_rms(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler, value: float) None ¶
C++: protocols::loophash::LoopHashSampler::set_max_rms(double) –> void
- set_max_struct(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler, value: int) None ¶
C++: protocols::loophash::LoopHashSampler::set_max_struct(unsigned long) –> void
- set_max_struct_per_radius(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler, value: int) None ¶
C++: protocols::loophash::LoopHashSampler::set_max_struct_per_radius(unsigned long) –> void
- set_min_bbrms(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler, value: float) None ¶
C++: protocols::loophash::LoopHashSampler::set_min_bbrms(double) –> void
- set_min_rms(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler, value: float) None ¶
C++: protocols::loophash::LoopHashSampler::set_min_rms(double) –> void
- set_nonideal(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler, value: bool) None ¶
C++: protocols::loophash::LoopHashSampler::set_nonideal(bool) –> void
- set_start_res(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler, value: int) None ¶
Set the first residue to sample.
C++: protocols::loophash::LoopHashSampler::set_start_res(unsigned long) –> void
- set_stop_res(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler, value: int) None ¶
Set the last residue to sample.
C++: protocols::loophash::LoopHashSampler::set_stop_res(unsigned long) –> void
- use_prefiltering(self: pyrosetta.rosetta.protocols.loophash.LoopHashSampler, score_filt: pyrosetta.rosetta.core.scoring.ScoreFunction, nstruct: int) None ¶
Pre-filter structures with a scorefunction.
This is done using a chainbroken pose (before constraint minimization!) and is useful for experimentally derived scorefunctions (eg density).
C++: protocols::loophash::LoopHashSampler::use_prefiltering(class std::shared_ptr<class core::scoring::ScoreFunction>, unsigned long) –> void
- class pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine¶
Bases:
MPI_WorkUnitManager
- assign(self: pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine, : pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine) pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine ¶
C++: protocols::loophash::MPI_LoopHashRefine::operator=(const class protocols::loophash::MPI_LoopHashRefine &) –> class protocols::loophash::MPI_LoopHashRefine &
- go(self: pyrosetta.rosetta.protocols.wum.MPI_WorkUnitManager) None ¶
C++: protocols::wum::MPI_WorkUnitManager::go() –> void
- inbound(self: pyrosetta.rosetta.protocols.wum.WorkUnitManager) pyrosetta.rosetta.protocols.wum.WorkUnitQueue ¶
C++: protocols::wum::WorkUnitManager::inbound() –> class protocols::wum::WorkUnitQueue &
- outbound(self: pyrosetta.rosetta.protocols.wum.WorkUnitManager) pyrosetta.rosetta.protocols.wum.WorkUnitQueue ¶
C++: protocols::wum::WorkUnitManager::outbound() –> class protocols::wum::WorkUnitQueue &
- register_work_units(self: pyrosetta.rosetta.protocols.wum.WorkUnitManager, work_unit_list: pyrosetta.rosetta.protocols.wum.WorkUnitList) None ¶
C++: protocols::wum::WorkUnitManager::register_work_units(const class protocols::wum::WorkUnitList &) –> void
- set_defaults(self: pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine) None ¶
C++: protocols::loophash::MPI_LoopHashRefine::set_defaults() –> void
- class pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine_Emperor¶
Bases:
MPI_LoopHashRefine
- assign(self: pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine_Emperor, : pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine_Emperor) pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine_Emperor ¶
C++: protocols::loophash::MPI_LoopHashRefine_Emperor::operator=(const class protocols::loophash::MPI_LoopHashRefine_Emperor &) –> class protocols::loophash::MPI_LoopHashRefine_Emperor &
- go(self: pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine_Emperor) None ¶
C++: protocols::loophash::MPI_LoopHashRefine_Emperor::go() –> void
- inbound(self: pyrosetta.rosetta.protocols.wum.WorkUnitManager) pyrosetta.rosetta.protocols.wum.WorkUnitQueue ¶
C++: protocols::wum::WorkUnitManager::inbound() –> class protocols::wum::WorkUnitQueue &
- outbound(self: pyrosetta.rosetta.protocols.wum.WorkUnitManager) pyrosetta.rosetta.protocols.wum.WorkUnitQueue ¶
C++: protocols::wum::WorkUnitManager::outbound() –> class protocols::wum::WorkUnitQueue &
- register_work_units(self: pyrosetta.rosetta.protocols.wum.WorkUnitManager, work_unit_list: pyrosetta.rosetta.protocols.wum.WorkUnitList) None ¶
C++: protocols::wum::WorkUnitManager::register_work_units(const class protocols::wum::WorkUnitList &) –> void
- set_defaults(self: pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine_Emperor) None ¶
C++: protocols::loophash::MPI_LoopHashRefine_Emperor::set_defaults() –> void
- class pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine_Master¶
Bases:
MPI_LoopHashRefine
- assign(self: pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine, : pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine) pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine ¶
C++: protocols::loophash::MPI_LoopHashRefine::operator=(const class protocols::loophash::MPI_LoopHashRefine &) –> class protocols::loophash::MPI_LoopHashRefine &
- go(self: pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine_Master) None ¶
C++: protocols::loophash::MPI_LoopHashRefine_Master::go() –> void
- inbound(self: pyrosetta.rosetta.protocols.wum.WorkUnitManager) pyrosetta.rosetta.protocols.wum.WorkUnitQueue ¶
C++: protocols::wum::WorkUnitManager::inbound() –> class protocols::wum::WorkUnitQueue &
- outbound(self: pyrosetta.rosetta.protocols.wum.WorkUnitManager) pyrosetta.rosetta.protocols.wum.WorkUnitQueue ¶
C++: protocols::wum::WorkUnitManager::outbound() –> class protocols::wum::WorkUnitQueue &
- register_work_units(self: pyrosetta.rosetta.protocols.wum.WorkUnitManager, work_unit_list: pyrosetta.rosetta.protocols.wum.WorkUnitList) None ¶
C++: protocols::wum::WorkUnitManager::register_work_units(const class protocols::wum::WorkUnitList &) –> void
- set_defaults(self: pyrosetta.rosetta.protocols.loophash.MPI_LoopHashRefine_Master) None ¶
C++: protocols::loophash::MPI_LoopHashRefine_Master::set_defaults() –> void
- class pyrosetta.rosetta.protocols.loophash.Mover_LoopHashRefine¶
Bases:
Mover
- apply(self: pyrosetta.rosetta.protocols.loophash.Mover_LoopHashRefine, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
C++: protocols::loophash::Mover_LoopHashRefine::apply(class core::pose::Pose &) –> void
- assign(self: pyrosetta.rosetta.protocols.loophash.Mover_LoopHashRefine, : pyrosetta.rosetta.protocols.loophash.Mover_LoopHashRefine) pyrosetta.rosetta.protocols.loophash.Mover_LoopHashRefine ¶
C++: protocols::loophash::Mover_LoopHashRefine::operator=(const class protocols::loophash::Mover_LoopHashRefine &) –> class protocols::loophash::Mover_LoopHashRefine &
- clear_info(self: pyrosetta.rosetta.protocols.moves.Mover) None ¶
Strings container can be used to return miscellaneous info (as std::string) from a mover, such as notes about the results of apply(). The job distributor (Apr 09 vintage) will check this function to see if your protocol wants to add string info to the Job that ran this mover. One way this can be useful is that later, a JobOutputter may include/append this info to an output file.
clear_info is called by jd2 before calling apply
C++: protocols::moves::Mover::clear_info() –> void
- clone(self: pyrosetta.rosetta.protocols.loophash.Mover_LoopHashRefine) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::loophash::Mover_LoopHashRefine::clone() const –> class std::shared_ptr<class protocols::moves::Mover>
- create(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::moves::Mover::create() –> class std::shared_ptr<class protocols::moves::Mover>
- fresh_instance(self: pyrosetta.rosetta.protocols.loophash.Mover_LoopHashRefine) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::loophash::Mover_LoopHashRefine::fresh_instance() const –> class std::shared_ptr<class protocols::moves::Mover>
- get_additional_output(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
fpd
Mechanism by which a mover may return multiple output poses from a single input pose.
Supported in JD2. Will attempt to grab additional poses until a nullptr is returned.
C++: protocols::moves::Mover::get_additional_output() –> class std::shared_ptr<class core::pose::Pose>
- get_current_job(self: pyrosetta.rosetta.protocols.moves.Mover) protocols::jobdist::BasicJob ¶
C++: protocols::moves::Mover::get_current_job() const –> class std::shared_ptr<const class protocols::jobdist::BasicJob>
- get_current_tag(self: pyrosetta.rosetta.protocols.moves.Mover) str ¶
- A tag is a unique identifier used to identify structures produced
by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag ) sets the tag. This functionality is not intended for use with the 2008 job distributor.
C++: protocols::moves::Mover::get_current_tag() const –> std::string
- get_input_pose(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
C++: protocols::moves::Mover::get_input_pose() const –> class std::shared_ptr<const class core::pose::Pose>
- get_last_move_status(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.MoverStatus ¶
returns status after an apply(). The job distributor (august 08 vintage) will check this function to see if your protocol wants to filter its results - if your protocol wants to say “that run was no good, skip it” then use the protected last_move_status(MoverStatus) to change the value that this function will return.
C++: protocols::moves::Mover::get_last_move_status() const –> enum protocols::moves::MoverStatus
- get_name(self: pyrosetta.rosetta.protocols.loophash.Mover_LoopHashRefine) str ¶
C++: protocols::loophash::Mover_LoopHashRefine::get_name() const –> std::string
- get_native_pose(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.core.pose.Pose ¶
C++: protocols::moves::Mover::get_native_pose() const –> class std::shared_ptr<const class core::pose::Pose>
- get_self_ptr(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.protocols.moves.Mover ¶
C++: protocols::moves::Mover::get_self_ptr() –> class std::shared_ptr<class protocols::moves::Mover>
- get_self_weak_ptr(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.std.weak_ptr_protocols_moves_Mover_t ¶
C++: protocols::moves::Mover::get_self_weak_ptr() –> class std::weak_ptr<class protocols::moves::Mover>
- get_type(self: pyrosetta.rosetta.protocols.moves.Mover) str ¶
C++: protocols::moves::Mover::get_type() const –> std::string
- info(self: pyrosetta.rosetta.protocols.moves.Mover) pyrosetta.rosetta.std.list_std_string_t ¶
non-const accessor
C++: protocols::moves::Mover::info() –> class std::list<std::string, class std::allocator<std::string > > &
- last_proposal_density_ratio(self: pyrosetta.rosetta.protocols.moves.Mover) float ¶
C++: protocols::moves::Mover::last_proposal_density_ratio() –> double
- static name() str ¶
C++: protocols::moves::Mover::name() –> std::string
- parse_my_tag(self: pyrosetta.rosetta.protocols.moves.Mover, tag: pyrosetta.rosetta.utility.tag.Tag, data: pyrosetta.rosetta.basic.datacache.DataMap) None ¶
Called by MoverFactory when constructing new Movers. Takes care of the specific mover’s parsing.
C++: protocols::moves::Mover::parse_my_tag(class std::shared_ptr<const class utility::tag::Tag>, class basic::datacache::DataMap &) –> void
- provide_citation_info(self: pyrosetta.rosetta.protocols.moves.Mover, : pyrosetta.rosetta.basic.citation_manager.CitationCollectionList) None ¶
- Provide citations to the passed CitationCollectionList
Subclasses should add the info for themselves and any other classes they use.
The default implementation of this function does nothing. It may be overriden by movers wishing to provide citation information.
C++: protocols::moves::Mover::provide_citation_info(class basic::citation_manager::CitationCollectionList &) const –> void
- static register_options() None ¶
Overload this static method if you access options within the mover.
These options will end up in -help of your application if users of this mover call register_options. Do this recursively! If you use movers within your mover, call their register_options in your register_options() method.
C++: protocols::moves::Mover::register_options() –> void
- reinitialize_for_each_job(self: pyrosetta.rosetta.protocols.moves.Mover) bool ¶
- Inform the Job Distributor (August ‘08 vintage) whether this object needs to be freshly regenerated on
each use.
C++: protocols::moves::Mover::reinitialize_for_each_job() const –> bool
- reinitialize_for_new_input(self: pyrosetta.rosetta.protocols.moves.Mover) bool ¶
- Inform the Job Distributor (August ‘08 vintage) whether this object needs to be regenerated when the input
pose is about to change, (for example, if the Mover has special code on the first apply() that is only valid for that one input pose).
C++: protocols::moves::Mover::reinitialize_for_new_input() const –> bool
- reset_status(self: pyrosetta.rosetta.protocols.moves.Mover) None ¶
resets status to SUCCESS, meant to be used before an apply(). The job distributor (august 08 vintage) uses this to ensure non-accumulation of status across apply()s.
C++: protocols::moves::Mover::reset_status() –> void
- set_current_job(self: pyrosetta.rosetta.protocols.moves.Mover, job: protocols::jobdist::BasicJob) None ¶
C++: protocols::moves::Mover::set_current_job(class std::shared_ptr<const class protocols::jobdist::BasicJob>) –> void
- set_current_tag(self: pyrosetta.rosetta.protocols.moves.Mover, new_tag: str) None ¶
C++: protocols::moves::Mover::set_current_tag(const std::string &) –> void
- set_input_pose(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
setter for poses contained for rms
C++: protocols::moves::Mover::set_input_pose(class std::shared_ptr<const class core::pose::Pose>) –> void
- set_native_pose(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
setter for native poses contained for rms —- we should get rid of this method? it is widely used, but a bit unsafe
C++: protocols::moves::Mover::set_native_pose(class std::shared_ptr<const class core::pose::Pose>) –> void
- set_type(self: pyrosetta.rosetta.protocols.moves.Mover, setting: str) None ¶
Set the ‘type’ string
C++: protocols::moves::Mover::set_type(const std::string &) –> void
- show(*args, **kwargs)¶
Overloaded function.
show(self: pyrosetta.rosetta.protocols.moves.Mover) -> None
show(self: pyrosetta.rosetta.protocols.moves.Mover, output: pyrosetta.rosetta.std.ostream) -> None
Outputs details about the Mover, including current settings.
C++: protocols::moves::Mover::show(std::ostream &) const –> void
- test_move(self: pyrosetta.rosetta.protocols.moves.Mover, pose: pyrosetta.rosetta.core.pose.Pose) None ¶
- : Unit test support function. Apply one move to a given pose.
Allows extra test specific functions to be called before applying
C++: protocols::moves::Mover::test_move(class core::pose::Pose &) –> void
- type(*args, **kwargs)¶
Overloaded function.
type(self: pyrosetta.rosetta.protocols.moves.Mover, type_in: str) -> None
Set the ‘type’ string
C++: protocols::moves::Mover::type(const std::string &) –> void
type(self: pyrosetta.rosetta.protocols.moves.Mover) -> str
Get the set ‘type’ string
C++: protocols::moves::Mover::type() const –> const std::string &
- pyrosetta.rosetta.protocols.loophash.RealAngleToShort(angle: float) int ¶
C++: protocols::loophash::RealAngleToShort(double) –> short
- pyrosetta.rosetta.protocols.loophash.ShortToRealAngle(angle: int) float ¶
C++: protocols::loophash::ShortToRealAngle(short) –> double
- class pyrosetta.rosetta.protocols.loophash.WorkUnit_LoopHash¶
Bases:
WorkUnit_SilentStructStore
- class WU_Header¶
Bases:
pybind11_object
this structure can contain any non-dynamicly allocated data. Any simple data types can be used here, ints, real, floats, char, etc..
- assign(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase.WU_Header, : pyrosetta.rosetta.protocols.wum.WorkUnitBase.WU_Header) pyrosetta.rosetta.protocols.wum.WorkUnitBase.WU_Header ¶
C++: protocols::wum::WorkUnitBase::WU_Header::operator=(const struct protocols::wum::WorkUnitBase::WU_Header &) –> struct protocols::wum::WorkUnitBase::WU_Header &
- property extra_data_1_¶
- property extra_data_2_¶
- property extra_data_3_¶
- property extra_data_4_¶
- property id_¶
- property unixtime_creation_¶
- property unixtime_start_¶
- property unixtime_stop_¶
- add_blacklist(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase, mpi_rank: int) None ¶
Adds to the blacklist
C++: protocols::wum::WorkUnitBase::add_blacklist(int) –> void
- assign(self: pyrosetta.rosetta.protocols.loophash.WorkUnit_LoopHash, : pyrosetta.rosetta.protocols.loophash.WorkUnit_LoopHash) pyrosetta.rosetta.protocols.loophash.WorkUnit_LoopHash ¶
C++: protocols::loophash::WorkUnit_LoopHash::operator=(const class protocols::loophash::WorkUnit_LoopHash &) –> class protocols::loophash::WorkUnit_LoopHash &
- clear_blacklist(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase) None ¶
Erases the blacklist
C++: protocols::wum::WorkUnitBase::clear_blacklist() –> void
- clear_serial_data(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase) None ¶
Remove all data, make sure that the memory is also cleared, hence the cals to reserve
C++: protocols::wum::WorkUnitBase::clear_serial_data() –> void
- clone(self: pyrosetta.rosetta.protocols.loophash.WorkUnit_LoopHash) pyrosetta.rosetta.protocols.wum.WorkUnitBase ¶
C++: protocols::loophash::WorkUnit_LoopHash::clone() const –> class std::shared_ptr<class protocols::wum::WorkUnitBase>
- decoys(self: pyrosetta.rosetta.protocols.wum.WorkUnit_SilentStructStore) pyrosetta.rosetta.protocols.wum.SilentStructStore ¶
Accessor for decoy store
C++: protocols::wum::WorkUnit_SilentStructStore::decoys() –> class protocols::wum::SilentStructStore &
- deserialize(self: pyrosetta.rosetta.protocols.wum.WorkUnit_SilentStructStore) None ¶
Make ready for working
C++: protocols::wum::WorkUnit_SilentStructStore::deserialize() –> void
- extra_data_1(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase) int ¶
Accessor to the extra_data_1 and 3 field of the header
C++: protocols::wum::WorkUnitBase::extra_data_1() –> unsigned long
- extra_data_2(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase) int ¶
C++: protocols::wum::WorkUnitBase::extra_data_2() –> unsigned long
- extra_data_3(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase) int ¶
C++: protocols::wum::WorkUnitBase::extra_data_3() –> unsigned long
- get_options(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase) str ¶
Optain the options string from the header
C++: protocols::wum::WorkUnitBase::get_options() const –> std::string
- get_run_time(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase) int ¶
Returns the differrence between unix start and stop times
C++: protocols::wum::WorkUnitBase::get_run_time() –> unsigned long
- get_wu_type(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase) str ¶
Accessor to header structure, return the WorkUnit Type
C++: protocols::wum::WorkUnitBase::get_wu_type() const –> std::string
- id(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase) int ¶
Accessor to the ID of the WorkUnit
C++: protocols::wum::WorkUnitBase::id() –> unsigned long
- in_blacklist(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase, mpi_rank: int) bool ¶
Finds in blacklist, true if is, false if it isn’t
C++: protocols::wum::WorkUnitBase::in_blacklist(int) –> bool
- init_from_cmd(self: pyrosetta.rosetta.protocols.loophash.WorkUnit_LoopHash, mpi_rank: int) None ¶
C++: protocols::loophash::WorkUnit_LoopHash::init_from_cmd(const unsigned long) –> void
- last_received_from(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase) int ¶
C++: protocols::wum::WorkUnitBase::last_received_from() –> unsigned long
- mem_footprint(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase) int ¶
Return the memory usage of this WorkUnit
C++: protocols::wum::WorkUnitBase::mem_footprint() const –> unsigned long
- print(*args, **kwargs)¶
Overloaded function.
print(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase, out: pyrosetta.rosetta.std.ostream) -> None
print(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase, out: pyrosetta.rosetta.std.ostream, verbose: bool) -> None
Print header information to the stream, single line by default or verbose if verbose is set to true
C++: protocols::wum::WorkUnitBase::print(std::ostream &, bool) const –> void
- run(self: pyrosetta.rosetta.protocols.loophash.WorkUnit_LoopHash) None ¶
C++: protocols::loophash::WorkUnit_LoopHash::run() –> void
- serialize(self: pyrosetta.rosetta.protocols.wum.WorkUnit_SilentStructStore) None ¶
write decoys into serial data store overwritinge whatever was there before. It basically syncs the silent struct store with the derial data
C++: protocols::wum::WorkUnit_SilentStructStore::serialize() –> void
- set_end(self: pyrosetta.rosetta.protocols.loophash.WorkUnit_LoopHash, end_ir: int) None ¶
C++: protocols::loophash::WorkUnit_LoopHash::set_end(unsigned long) –> void
- set_extra_data_1(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase, value: int) None ¶
C++: protocols::wum::WorkUnitBase::set_extra_data_1(const unsigned long) –> void
- set_extra_data_2(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase, value: int) None ¶
C++: protocols::wum::WorkUnitBase::set_extra_data_2(const unsigned long) –> void
- set_extra_data_3(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase, value: int) None ¶
C++: protocols::wum::WorkUnitBase::set_extra_data_3(const unsigned long) –> void
- set_options(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase, text: str) None ¶
Accesor to the “options” text field
C++: protocols::wum::WorkUnitBase::set_options(const std::string &) –> void
- set_ssid(self: pyrosetta.rosetta.protocols.loophash.WorkUnit_LoopHash, ssid: int) None ¶
C++: protocols::loophash::WorkUnit_LoopHash::set_ssid(unsigned long) –> void
- set_start(self: pyrosetta.rosetta.protocols.loophash.WorkUnit_LoopHash, start_ir: int) None ¶
C++: protocols::loophash::WorkUnit_LoopHash::set_start(unsigned long) –> void
- set_wu_type(self: pyrosetta.rosetta.protocols.wum.WorkUnitBase, text: str) None ¶
Accessor to header structure, sets the WorkUnit Type
C++: protocols::wum::WorkUnitBase::set_wu_type(const std::string &) –> void
- pyrosetta.rosetta.protocols.loophash.get_rmsd(bs1: pyrosetta.rosetta.protocols.loophash.BackboneSegment, bs2: pyrosetta.rosetta.protocols.loophash.BackboneSegment) float ¶
C++: protocols::loophash::get_rmsd(const class protocols::loophash::BackboneSegment &, const class protocols::loophash::BackboneSegment &) –> double
- pyrosetta.rosetta.protocols.loophash.get_rt_over_leap(orig_pose: pyrosetta.rosetta.core.pose.Pose, ir: int, jr: int, rt_6: pyrosetta.rosetta.utility.fixedsizearray1_double_6_t) bool ¶
- This takes a pose and two residue positions and determines the rigid body transform of the Leap described by those two residues.
Returns true is successful or false if something went haywire and one should just ignore this loop (this can happen at the ends)
C++: protocols::loophash::get_rt_over_leap(const class core::pose::Pose &, unsigned long, unsigned long, class utility::fixedsizearray1<double, 6> &) –> bool
- pyrosetta.rosetta.protocols.loophash.get_rt_over_leap_fast(pose: pyrosetta.rosetta.core.pose.Pose, ir: int, jr: int, rt_6: pyrosetta.rosetta.utility.fixedsizearray1_double_6_t) bool ¶
- This takes a pose and two residue positions and determines the rigid body transform of the Leap described by those two residues
Returns true is successful or false if something went haywire and one should just ignore this loop (this can happen at the ends)
THe difference between this and the get_rt_over_leap function is that this version doesnt make a copy of the pose which makes it faster.
However this means that the pose passed cannot be a const pose, even though the function restores the fold tree afterwards..
C++: protocols::loophash::get_rt_over_leap_fast(class core::pose::Pose &, unsigned long, unsigned long, class utility::fixedsizearray1<double, 6> &) –> bool
- pyrosetta.rosetta.protocols.loophash.get_rt_over_leap_without_foldtree_bs(pose: pyrosetta.rosetta.core.pose.Pose, ir: int, jr: int, rt_6: pyrosetta.rosetta.utility.fixedsizearray1_double_6_t) bool ¶
This takes a pose and two residue positions and determines the rigid body transform of the Leap described by those two residues.
C++: protocols::loophash::get_rt_over_leap_without_foldtree_bs(const class core::pose::Pose &, unsigned long, unsigned long, class utility::fixedsizearray1<double, 6> &) –> bool
- pyrosetta.rosetta.protocols.loophash.loophash_main() int ¶
C++: protocols::loophash::loophash_main() –> int