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protocols::drug_design::RDKitMetricsMover Class Reference

#include <RDKitMetricsMover.hh>

Inheritance diagram for protocols::drug_design::RDKitMetricsMover:
Inheritance graph

Public Member Functions

 RDKitMetricsMover ()
 default constructor More...
 ~RDKitMetricsMover () override
 destructor More...
protocols::moves::MoverOP clone () const override
 create copy constructor More...
protocols::moves::MoverOP fresh_instance () const override
 create this type of objectt More...
void chains (utility::vector1< std::string > const &setting)
utility::vector1< std::string >
const & 
chains () const
void apply (core::pose::Pose &pose) override
 apply RDKitMetricsMover More...
std::string get_name () const override
 Each derived class must specify its name. The class name. More...
void parse_my_tag (TagCOP tag, basic::datacache::DataMap &data) override
 parse xml file More...
void add_scores_for_chain (Pose &pose, std::string const &chain) const
void add_scores_for_residue (Pose &pose, core::Size resid) const
std::string get_tag (Pose &pose, core::Size resid) 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 void show (std::ostream &output=std::cout) const
 Outputs details about the Mover, including current settings. 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 void provide_citation_info (basic::citation_manager::CitationCollectionList &) const
 Provide citations to the passed CitationCollectionList Subclasses should add the info for themselves and any other classes they use. 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 Attributes

utility::vector1< std::string > chains_

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...

Constructor & Destructor Documentation

protocols::drug_design::RDKitMetricsMover::RDKitMetricsMover ( )

default constructor

Referenced by clone(), and fresh_instance().

protocols::drug_design::RDKitMetricsMover::~RDKitMetricsMover ( )


Member Function Documentation

void protocols::drug_design::RDKitMetricsMover::add_scores_for_chain ( Pose pose,
std::string const &  chain 
) const
void protocols::drug_design::RDKitMetricsMover::add_scores_for_residue ( Pose pose,
core::Size  resid 
) const
void protocols::drug_design::RDKitMetricsMover::apply ( core::pose::Pose pose)
void protocols::drug_design::RDKitMetricsMover::chains ( utility::vector1< std::string > const &  setting)

References chains_.

utility::vector1< std::string > const& protocols::drug_design::RDKitMetricsMover::chains ( ) const

References chains_.

Referenced by parse_my_tag().

protocols::moves::MoverOP protocols::drug_design::RDKitMetricsMover::clone ( ) const

create copy constructor

clone this object

Reimplemented from protocols::moves::Mover.

References RDKitMetricsMover().

protocols::moves::MoverOP protocols::drug_design::RDKitMetricsMover::fresh_instance ( ) const

create this type of objectt

create this type of object

Reimplemented from protocols::moves::Mover.

References RDKitMetricsMover().

std::string protocols::drug_design::RDKitMetricsMover::get_name ( ) const

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

Implements protocols::moves::Mover.

References mover_name().

std::string protocols::drug_design::RDKitMetricsMover::get_tag ( Pose pose,
core::Size  resid 
) const
std::string protocols::drug_design::RDKitMetricsMover::mover_name ( )
void protocols::drug_design::RDKitMetricsMover::parse_my_tag ( TagCOP  tag,
basic::datacache::DataMap &  data 

parse xml file

Reimplemented from protocols::moves::Mover.

References chains().

void protocols::drug_design::RDKitMetricsMover::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)

Member Data Documentation

utility::vector1< std::string > protocols::drug_design::RDKitMetricsMover::chains_

Referenced by apply(), and chains().

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