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protocols::docking::DockingSlideIntoContact Class Reference

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>

Inheritance diagram for protocols::docking::DockingSlideIntoContact:
Inheritance graph
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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 &) 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
 
- Public Member Functions inherited from protocols::moves::Mover
 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 Stringsinfo ()
 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)
 
- Static Public Member Functions inherited from protocols::moves::Mover
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

- Public Types inherited from protocols::moves::Mover
typedef utility::tag::TagCOP TagCOP
 
typedef core::pose::Pose Pose
 
typedef core::pose::PoseCOP PoseCOP
 
typedef std::list< std::string > Strings
 
- Protected Member Functions inherited from protocols::moves::Mover
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...
 

Detailed Description

Contrary to the name, slides things apart first, then together. OK for proteins, bad for ligands (because they may escape the pocket permanently).

Constructor & Destructor Documentation

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 
)
protocols::docking::DockingSlideIntoContact::DockingSlideIntoContact ( core::Size const  rb_jump,
core::Vector const &  slide_axis,
core::scoring::ScoreFunctionCOP  scorefxn,
core::scoring::ScoreType  scoretype_for_contact 
)

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 
)

References use_delta_.

protocols::docking::DockingSlideIntoContact::~DockingSlideIntoContact ( )
overridedefault

Member Function Documentation

void protocols::docking::DockingSlideIntoContact::apply ( core::pose::Pose )
overridevirtual
protocols::moves::MoverOP protocols::docking::DockingSlideIntoContact::clone ( ) const
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.

protocols::moves::MoverOP protocols::docking::DockingSlideIntoContact::fresh_instance ( ) const
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.

core::Size protocols::docking::DockingSlideIntoContact::get_jump_num ( ) const
inline

References rb_jump_.

Referenced by show().

std::string protocols::docking::DockingSlideIntoContact::get_name ( ) const
overridevirtual

Each derived class must specify its name. The class name.

Implements protocols::moves::Mover.

bool protocols::docking::DockingSlideIntoContact::is_there_contact ( core::Real  current_score,
core::Real  last_score 
)
private

References threshold_, and use_delta_.

Referenced by apply().

std::string protocols::docking::DockingSlideIntoContact::mover_name ( )
static
void protocols::docking::DockingSlideIntoContact::parse_my_tag ( utility::tag::TagCOP  tag,
basic::datacache::DataMap &  data 
)
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 force people to reimplement this method. However, we should be chatty about the fact that someone is using a RosettaScripts interface to a mover which didn't define parse_my_tag()

Reimplemented from protocols::moves::Mover.

References rb_jump_, and slide_axis_.

void protocols::docking::DockingSlideIntoContact::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)
static
void protocols::docking::DockingSlideIntoContact::set_use_delta ( bool  setting)
inline

References use_delta_.

void protocols::docking::DockingSlideIntoContact::show ( std::ostream &  output = std::cout) const
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<<().

Member Data Documentation

core::Size protocols::docking::DockingSlideIntoContact::rb_jump_
private
core::scoring::ScoreFunctionCOP protocols::docking::DockingSlideIntoContact::scorefxn_
private
core::scoring::ScoreType protocols::docking::DockingSlideIntoContact::scoretype_for_contact_
private

Referenced by apply(), and DockingSlideIntoContact().

core::Vector protocols::docking::DockingSlideIntoContact::slide_axis_
private

Referenced by apply(), and parse_my_tag().

core::Real protocols::docking::DockingSlideIntoContact::threshold_
private
bool protocols::docking::DockingSlideIntoContact::use_delta_
private

The documentation for this class was generated from the following files: