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Rosetta
2020.11
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Contrary to the name, slides things apart first, then together. OK for proteins, bad for ligands (because they may escape the pocket permanently). More...
#include <DockingInitialPerturbation.hh>
Public Member Functions | |
DockingSlideIntoContact () | |
DockingSlideIntoContact (core::Size const rb_jump) | |
DockingSlideIntoContact (core::Size const rb_jump, core::Vector const &slide_axis) | |
DockingSlideIntoContact (core::Size const rb_jump, core::Vector const &slide_axis, core::scoring::ScoreFunctionCOP scorefxn, core::scoring::ScoreType scoretype_for_contact) | |
DockingSlideIntoContact (core::Size const rb_jump, core::Vector const &slide_axis, core::scoring::ScoreFunctionCOP scorefxn, core::scoring::ScoreType scoretype_for_contact, core::Real threshold) | |
~DockingSlideIntoContact () override | |
void | apply (core::pose::Pose &pose) override |
Main Method. More... | |
moves::MoverOP | clone () const override |
Return a clone of the Mover object. More... | |
moves::MoverOP | fresh_instance () const override |
Generates a new Mover object freshly created with the default ctor. More... | |
void | parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &, protocols::filters::Filters_map const &filters, protocols::moves::Movers_map const &movers, core::pose::Pose const &pose) override |
Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing. More... | |
void | show (std::ostream &output=std::cout) const override |
Outputs details about the Mover, including current settings. More... | |
void | set_use_delta (bool setting) |
std::string | get_name () const override |
Each derived class must specify its name. The class name. More... | |
core::Size | get_jump_num () const |
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Mover () | |
virtual MoverOP | create () |
MoverCOP | get_self_ptr () const |
MoverOP | get_self_ptr () |
MoverCAP | get_self_weak_ptr () const |
MoverAP | get_self_weak_ptr () |
Mover (std::string const &type_name) | |
sets the type for a mover; name_ has been removed (2010/05/14) More... | |
virtual void | test_move (Pose &pose) |
: Unit test support function. Apply one move to a given pose. Allows extra test specific functions to be called before applying More... | |
virtual bool | reinitialize_for_each_job () const |
Inform the Job Distributor (August '08 vintage) whether this object needs to be freshly regenerated on each use. More... | |
virtual bool | reinitialize_for_new_input () const |
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). More... | |
MoverStatus | get_last_move_status () const |
end parser interface, start Job Distributor interface///////////// More... | |
void | reset_status () |
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. More... | |
virtual core::pose::PoseOP | get_additional_output () |
Mechanism by which a mover may return multiple output poses from a single input pose. More... | |
void | set_type (std::string const &setting) |
Set the 'type' string. More... | |
std::string | get_type () const |
void | type (const std::string &type_in) |
Set the 'type' string. More... | |
std::string const & | type () const |
Get the set 'type' string. More... | |
virtual void | set_input_pose (PoseCOP pose) |
setter for poses contained for rms More... | |
virtual void | set_native_pose (PoseCOP pose) |
setter for native poses contained for rms -— we should get rid of this method? it is widely used, but a bit unsafe More... | |
PoseCOP | get_input_pose () const |
PoseCOP | get_native_pose () const |
void | set_current_job (protocols::jobdist::BasicJobCOP job) |
jobdist::BasicJobCOP | get_current_job () const |
virtual void | set_current_tag (std::string const &new_tag) |
std::string | get_current_tag () const |
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. More... | |
virtual core::Real | last_proposal_density_ratio () |
virtual void | clear_info () |
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. More... | |
virtual Strings & | info () |
non-const accessor More... | |
virtual Strings const & | info () const |
const accessor More... | |
virtual bool | mover_provides_citation_info () const |
Does this mover provide information about how to cite it? More... | |
virtual utility::vector1 < basic::citation_manager::CitationCollectionCOP > | provide_citation_info () const |
Provide the citation. More... | |
virtual bool | mover_is_unpublished () const |
Does this mover indicate that it is unpublished (and, by extension, that the author should be included in publications resulting from it)? More... | |
virtual utility::vector1 < basic::citation_manager::UnpublishedModuleInfoCOP > | provide_authorship_info_for_unpublished () const |
Provide a list of authors and their e-mail addresses, as strings. More... | |
Static Public Member Functions | |
static std::string | mover_name () |
static void | provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd) |
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static std::string | name () |
static void | register_options () |
Overload this static method if you access options within the mover. More... | |
Private Member Functions | |
bool | is_there_contact (core::Real current_score, core::Real last_score) |
Private Attributes | |
core::Size | rb_jump_ |
core::Vector | slide_axis_ |
core::scoring::ScoreFunctionCOP | scorefxn_ |
core::scoring::ScoreType | scoretype_for_contact_ |
core::Real | threshold_ |
bool | use_delta_ |
Additional Inherited Members | |
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typedef utility::tag::TagCOP | TagCOP |
typedef core::pose::Pose | Pose |
typedef core::pose::PoseCOP | PoseCOP |
typedef protocols::filters::Filters_map | Filters_map |
typedef std::list< std::string > | Strings |
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void | set_last_move_status (MoverStatus status) |
nonvirtual setter for MoverStatus last_status_. Protected means that only the mover itself will be able to change its own status. The job distributor (august 08 vintage) is aware of status set with this function and will do what the MoverStatus says. More... | |
Contrary to the name, slides things apart first, then together. OK for proteins, bad for ligands (because they may escape the pocket permanently).
protocols::docking::DockingSlideIntoContact::DockingSlideIntoContact | ( | ) |
protocols::docking::DockingSlideIntoContact::DockingSlideIntoContact | ( | core::Size const | rb_jump | ) |
protocols::docking::DockingSlideIntoContact::DockingSlideIntoContact | ( | core::Size const | rb_jump, |
core::Vector const & | slide_axis | ||
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protocols::docking::DockingSlideIntoContact::DockingSlideIntoContact | ( | core::Size const | rb_jump, |
core::Vector const & | slide_axis, | ||
core::scoring::ScoreFunctionCOP | scorefxn, | ||
core::scoring::ScoreType | scoretype_for_contact | ||
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References threshold_, and use_delta_.
protocols::docking::DockingSlideIntoContact::DockingSlideIntoContact | ( | core::Size const | rb_jump, |
core::Vector const & | slide_axis, | ||
core::scoring::ScoreFunctionCOP | scorefxn, | ||
core::scoring::ScoreType | scoretype_for_contact, | ||
core::Real | threshold | ||
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References use_delta_.
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overridedefault |
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overridevirtual |
Main Method.
Implements protocols::moves::Mover.
References protocols::membrane::geometry::EmbeddingDef::center(), core::pose::Pose::conformation(), core::pose::Pose::energies(), core::conformation::Conformation::is_membrane(), is_there_contact(), protocols::membrane::membrane_axis(), rb_jump_, scoretype_for_contact_, protocols::moves::Mover::set_current_tag(), slide_axis_, core::scoring::Energies::total_energies(), protocols::docking::TR(), and protocols::membrane::update_partner_embeddings().
Referenced by protocols::docking::DockingInitialPerturbation::apply_body(), and protocols::ub_e2c::ubi_e2c_modeler::init_k48r_perturbation().
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overridevirtual |
Return a clone of the Mover object.
clone is meant to return an OP'ed deep copy of this object. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function.
Reimplemented from protocols::moves::Mover.
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overridevirtual |
Generates a new Mover object freshly created with the default ctor.
fresh_instance is meant to return a new object of this class, created with the default constructor. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function. This is used by the August 08 job distributor.
Reimplemented from protocols::moves::Mover.
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inline |
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overridevirtual |
Each derived class must specify its name. The class name.
Implements protocols::moves::Mover.
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private |
References threshold_, and use_delta_.
Referenced by apply().
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static |
Referenced by protocols::docking::DockingSlideIntoContactCreator::keyname(), and provide_xml_schema().
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overridevirtual |
Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing.
Some movers need not be parsed, so we shouldn't stop executions. This, however, calls attention to the lack of this method, which could be due to something as silly as a wrong parameters definition.
Reimplemented from protocols::moves::Mover.
References rb_jump_, and slide_axis_.
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static |
References mover_name(), and protocols::moves::xsd_type_definition_w_attributes().
Referenced by protocols::docking::DockingSlideIntoContactCreator::provide_xml_schema().
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inline |
References use_delta_.
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overridevirtual |
Outputs details about the Mover, including current settings.
Ideally, a child Mover should call Mover.show() and add additional information particular to that Mover.
Reimplemented from protocols::moves::Mover.
References get_jump_num().
Referenced by protocols::docking::operator<<().
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private |
Referenced by apply(), DockingSlideIntoContact(), get_jump_num(), and parse_my_tag().
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private |
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private |
Referenced by apply(), and DockingSlideIntoContact().
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private |
Referenced by apply(), and parse_my_tag().
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private |
Referenced by DockingSlideIntoContact(), and is_there_contact().
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private |
Referenced by DockingSlideIntoContact(), is_there_contact(), and set_use_delta().