qsar¶

scoring_grid

Bindings for protocols::qsar namespace

class pyrosetta.rosetta.protocols.qsar.ColorGradient¶

Bases: pybind11_object

assign(self: pyrosetta.rosetta.protocols.qsar.ColorGradient, : pyrosetta.rosetta.protocols.qsar.ColorGradient) → pyrosetta.rosetta.protocols.qsar.ColorGradient¶: C++: protocols::qsar::ColorGradient::operator=(const struct protocols::qsar::ColorGradient &) –> struct protocols::qsar::ColorGradient &

property color_name¶

property color_value¶

property lower_bound¶

property upper_bound¶

class pyrosetta.rosetta.protocols.qsar.RenderGridsToKinemage¶

Bases: Mover

apply(self: pyrosetta.rosetta.protocols.qsar.RenderGridsToKinemage, pose: pyrosetta.rosetta.core.pose.Pose) → None¶: C++: protocols::qsar::RenderGridsToKinemage::apply(class core::pose::Pose &) –> void

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

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.qsar.RenderGridsToKinemage) → pyrosetta.rosetta.protocols.moves.Mover¶: C++: protocols::qsar::RenderGridsToKinemage::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.moves.Mover) → pyrosetta.rosetta.protocols.moves.Mover¶

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

C++: protocols::moves::Mover::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.qsar.RenderGridsToKinemage) → str¶: C++: protocols::qsar::RenderGridsToKinemage::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 mover_name() → str¶: C++: protocols::qsar::RenderGridsToKinemage::mover_name() –> std::string

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

parse_my_tag(self: pyrosetta.rosetta.protocols.qsar.RenderGridsToKinemage, tag: pyrosetta.rosetta.utility.tag.Tag, data: pyrosetta.rosetta.basic.datacache.DataMap) → None¶: C++: protocols::qsar::RenderGridsToKinemage::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::qsar::RenderGridsToKinemage::provide_xml_schema(class utility::tag::XMLSchemaDefinition &) –> void

static register_options() → None¶

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

setter for poses contained for rms

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

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

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

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

set_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.qsar.RenderGridsToKinemageCreator¶

Bases: MoverCreator

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

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

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

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

class pyrosetta.rosetta.protocols.qsar.qsarCreator¶

Bases: MoverCreator

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

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

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

static mover_name() → str¶: C++: protocols::qsar::qsarCreator::mover_name() –> std::string

provide_xml_schema(self: pyrosetta.rosetta.protocols.moves.MoverCreator, xsd: utility::tag::XMLSchemaDefinition) → None¶

Describe the schema for the Mover that this Creator is responsible for

C++: protocols::moves::MoverCreator::provide_xml_schema(class utility::tag::XMLSchemaDefinition &) const –> void

class pyrosetta.rosetta.protocols.qsar.qsarMap¶

Bases: pybind11_object

add_point(self: pyrosetta.rosetta.protocols.qsar.qsarMap, point_name: str, new_point: pyrosetta.rosetta.protocols.qsar.qsarPoint) → None¶

add a new qsar point to the map

C++: protocols::qsar::qsarMap::add_point(std::string, class std::shared_ptr<class protocols::qsar::qsarPoint>) –> void

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

clear(self: pyrosetta.rosetta.protocols.qsar.qsarMap) → None¶

clear the qsar map

C++: protocols::qsar::qsarMap::clear() –> void

fill_with_value(self: pyrosetta.rosetta.protocols.qsar.qsarMap, value: int, grids_to_use: pyrosetta.rosetta.utility.vector1_std_string) → None¶

initialize grid so that every point has a constant value for every atom and every qsarType. mostly for debugging

C++: protocols::qsar::qsarMap::fill_with_value(unsigned long, class utility::vector1<std::string, class std::allocator<std::string > >) –> void

get_point(*args, **kwargs)¶

Overloaded function.

get_point(self: pyrosetta.rosetta.protocols.qsar.qsarMap, point_name: str) -> pyrosetta.rosetta.protocols.qsar.qsarPoint

return a point in the map from the point name

C++: protocols::qsar::qsarMap::get_point(const std::string &) –> class std::shared_ptr<class protocols::qsar::qsarPoint>

get_point(self: pyrosetta.rosetta.protocols.qsar.qsarMap, atom_id: int, type: str) -> pyrosetta.rosetta.protocols.qsar.qsarPoint

return a point in the map from the atom_id and qsarType

C++: protocols::qsar::qsarMap::get_point(const unsigned long, const std::string &) –> class std::shared_ptr<class protocols::qsar::qsarPoint>

get_residue(self: pyrosetta.rosetta.protocols.qsar.qsarMap) → pyrosetta.rosetta.core.conformation.Residue¶

return the residue associated with the qsarMap

C++: protocols::qsar::qsarMap::get_residue() –> class std::shared_ptr<class core::conformation::Residue>

size(self: pyrosetta.rosetta.protocols.qsar.qsarMap) → int¶

get size of map

C++: protocols::qsar::qsarMap::size() –> unsigned long

class pyrosetta.rosetta.protocols.qsar.qsarMover¶

Bases: Mover

apply(self: pyrosetta.rosetta.protocols.qsar.qsarMover, pose: pyrosetta.rosetta.core.pose.Pose) → None¶: C++: protocols::qsar::qsarMover::apply(class core::pose::Pose &) –> void

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

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

Return a clone of the Mover object.

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

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

C++: protocols::moves::Mover::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.qsar.qsarMover) → str¶: C++: protocols::qsar::qsarMover::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.qsar.qsarMover, tag: pyrosetta.rosetta.utility.tag.Tag, data: pyrosetta.rosetta.basic.datacache.DataMap) → None¶: C++: protocols::qsar::qsarMover::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.qsar.qsarOptData¶

Bases: pybind11_object

property activity¶

assign(self: pyrosetta.rosetta.protocols.qsar.qsarOptData, : pyrosetta.rosetta.protocols.qsar.qsarOptData) → pyrosetta.rosetta.protocols.qsar.qsarOptData¶: C++: protocols::qsar::qsarOptData::operator=(const struct protocols::qsar::qsarOptData &) –> struct protocols::qsar::qsarOptData &

property score_map¶

property tag¶

class pyrosetta.rosetta.protocols.qsar.qsarOptFunc¶

Bases: Multifunc

abort_min(self: pyrosetta.rosetta.core.optimization.Multifunc, : pyrosetta.rosetta.utility.vector1_double) → bool¶

Christophe added the following to allow premature end of minimization: If you want to abort the minimizer under specific circonstances overload this function and return true if you want to stop, false if you want to continue. FOR THE MOMENT, ONLY IN DFPMIN!

C++: core::optimization::Multifunc::abort_min(const class utility::vector1<double, class std::allocator<double> > &) const –> bool

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

dfunc(self: pyrosetta.rosetta.protocols.qsar.qsarOptFunc, vars: pyrosetta.rosetta.utility.vector1_double, dE_dvars: pyrosetta.rosetta.utility.vector1_double) → None¶: C++: protocols::qsar::qsarOptFunc::dfunc(const class utility::vector1<double, class std::allocator<double> > &, class utility::vector1<double, class std::allocator<double> > &) const –> void

dump(self: pyrosetta.rosetta.protocols.qsar.qsarOptFunc, vars: pyrosetta.rosetta.utility.vector1_double, vars2: pyrosetta.rosetta.utility.vector1_double) → None¶

Error state reached – derivative does not match gradient

C++: protocols::qsar::qsarOptFunc::dump(const class utility::vector1<double, class std::allocator<double> > &, const class utility::vector1<double, class std::allocator<double> > &) const –> void

set_initial_values(self: pyrosetta.rosetta.protocols.qsar.qsarOptFunc, initial_values: pyrosetta.rosetta.utility.vector1_double) → None¶: C++: protocols::qsar::qsarOptFunc::set_initial_values(const class utility::vector1<double, class std::allocator<double> > &) –> void

setup_data_map(self: pyrosetta.rosetta.protocols.qsar.qsarOptFunc) → None¶: C++: protocols::qsar::qsarOptFunc::setup_data_map() –> void

class pyrosetta.rosetta.protocols.qsar.qsarPoint¶

Bases: pybind11_object

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

get_name(self: pyrosetta.rosetta.protocols.qsar.qsarPoint) → str¶

return the name of the atom the qsar point is associated with

C++: protocols::qsar::qsarPoint::get_name() –> std::string

get_residue(self: pyrosetta.rosetta.protocols.qsar.qsarPoint) → pyrosetta.rosetta.core.conformation.Residue¶

return a pointer to the residue the qsar point is associated with

C++: protocols::qsar::qsarPoint::get_residue() –> class std::shared_ptr<class core::conformation::Residue>

get_type(self: pyrosetta.rosetta.protocols.qsar.qsarPoint) → str¶

return the type of the qsar point

C++: protocols::qsar::qsarPoint::get_type() –> std::string

get_value(self: pyrosetta.rosetta.protocols.qsar.qsarPoint) → float¶

return the value of the qsar point

C++: protocols::qsar::qsarPoint::get_value() –> double

set_value(self: pyrosetta.rosetta.protocols.qsar.qsarPoint, value: float) → None¶

set the value of the qsar point

C++: protocols::qsar::qsarPoint::set_value(double) –> void