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protocols::nmr::ParaNMRScoreMover Class Reference

#include <ParaNMRScoreMover.hh>

Inheritance diagram for protocols::nmr::ParaNMRScoreMover:
Inheritance graph
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Public Member Functions

 ParaNMRScoreMover ()
 Default constructor. More...
 
 ParaNMRScoreMover (ParaNMRScoreMover const &other)
 Copy constructor. More...
 
ParaNMRScoreMoveroperator= (ParaNMRScoreMover const &rhs)
 Assignment operator. More...
 
 ~ParaNMRScoreMover () override
 Destructor. More...
 
std::string get_name () const override
 Get the name of this mover. More...
 
void apply (core::pose::Pose &pose) override
 Score pose with para NMR data and print scores and Q-factors to scorefile. More...
 
protocols::moves::MoverOP clone () const override
 Return a clone of the Mover object. More...
 
protocols::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 &datamap) override
 Parse tags of XML script. More...
 
core::scoring::ScoreFunctionOP get_scorefunction () const
 
void set_scorefunction (core::scoring::ScoreFunctionOP sfxn)
 
void write_calc_values (bool setting)
 
void write_tensor_info (bool setting)
 
void set_verbose_scorefile (bool setting)
 
- 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 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)
 Create XML schema definition for ParaNMRScoreMover. More...
 
- 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

void add_pcs_scores_to_scorefile (core::pose::Pose &pose, core::scoring::nmr::pcs::PCSData &pcs_data, core::Real const pcs_wght) const
 Write PCS scores and Q-factors to scorefile. More...
 
void add_rdc_scores_to_scorefile (core::pose::Pose &pose, core::scoring::nmr::rdc::RDCData &rdc_data, core::Real const rdc_wght) const
 Write RDC scores and Q-factors to scorefile. More...
 
void add_pre_scores_to_scorefile (core::pose::Pose &pose, core::scoring::nmr::pre::PREData &pre_data, core::Real const pre_wght) const
 Write PRE scores and Q-factors to scorefile. More...
 

Private Attributes

core::scoring::ScoreFunctionOP sfxn_
 Scorefunction to be used by ParaNMRScoreMover. More...
 
bool verbose_
 Print separate scores and Q-factors for each tagging site, lanthanide and alignment medium. More...
 
bool write_calc_values_
 Save a table of experimental vs. predicted values to file. More...
 
bool write_tensor_info__
 Save tensor and/or spinlabel info to file. More...
 

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::nmr::ParaNMRScoreMover::ParaNMRScoreMover ( )

Default constructor.

References core::scoring::get_score_function(), and sfxn_.

Referenced by clone(), and operator=().

protocols::nmr::ParaNMRScoreMover::ParaNMRScoreMover ( ParaNMRScoreMover const &  other)

Copy constructor.

protocols::nmr::ParaNMRScoreMover::~ParaNMRScoreMover ( )
override

Destructor.

Member Function Documentation

void protocols::nmr::ParaNMRScoreMover::add_pcs_scores_to_scorefile ( core::pose::Pose pose,
core::scoring::nmr::pcs::PCSData pcs_data,
core::Real const  pcs_wght 
) const
private
void protocols::nmr::ParaNMRScoreMover::add_pre_scores_to_scorefile ( core::pose::Pose pose,
core::scoring::nmr::pre::PREData pre_data,
core::Real const  pre_wght 
) const
private
void protocols::nmr::ParaNMRScoreMover::add_rdc_scores_to_scorefile ( core::pose::Pose pose,
core::scoring::nmr::rdc::RDCData rdc_data,
core::Real const  rdc_wght 
) const
private
void protocols::nmr::ParaNMRScoreMover::apply ( core::pose::Pose pose)
overridevirtual
protocols::moves::MoverOP protocols::nmr::ParaNMRScoreMover::clone ( ) const
overridevirtual

Return a clone of the Mover object.

Reimplemented from protocols::moves::Mover.

References ParaNMRScoreMover().

protocols::moves::MoverOP protocols::nmr::ParaNMRScoreMover::fresh_instance ( ) const
overridevirtual

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

Reimplemented from protocols::moves::Mover.

std::string protocols::nmr::ParaNMRScoreMover::get_name ( ) const
overridevirtual

Get the name of this mover.

Implements protocols::moves::Mover.

References mover_name().

core::scoring::ScoreFunctionOP protocols::nmr::ParaNMRScoreMover::get_scorefunction ( ) const
inline

References sfxn_.

std::string protocols::nmr::ParaNMRScoreMover::mover_name ( )
static
ParaNMRScoreMover & protocols::nmr::ParaNMRScoreMover::operator= ( ParaNMRScoreMover const &  rhs)

Assignment operator.

References ParaNMRScoreMover().

void protocols::nmr::ParaNMRScoreMover::parse_my_tag ( utility::tag::TagCOP  tag,
basic::datacache::DataMap &  datamap 
)
overridevirtual
void protocols::nmr::ParaNMRScoreMover::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)
static
void protocols::nmr::ParaNMRScoreMover::set_scorefunction ( core::scoring::ScoreFunctionOP  sfxn)
inline

References sfxn_.

void protocols::nmr::ParaNMRScoreMover::set_verbose_scorefile ( bool  setting)
inline

References verbose_.

void protocols::nmr::ParaNMRScoreMover::write_calc_values ( bool  setting)
inline

References write_calc_values_.

void protocols::nmr::ParaNMRScoreMover::write_tensor_info ( bool  setting)
inline

References write_tensor_info__.

Member Data Documentation

core::scoring::ScoreFunctionOP protocols::nmr::ParaNMRScoreMover::sfxn_
private
bool protocols::nmr::ParaNMRScoreMover::verbose_
private

Print separate scores and Q-factors for each tagging site, lanthanide and alignment medium.

Referenced by add_pcs_scores_to_scorefile(), add_pre_scores_to_scorefile(), add_rdc_scores_to_scorefile(), parse_my_tag(), and set_verbose_scorefile().

bool protocols::nmr::ParaNMRScoreMover::write_calc_values_
private

Save a table of experimental vs. predicted values to file.

Referenced by add_pcs_scores_to_scorefile(), add_pre_scores_to_scorefile(), add_rdc_scores_to_scorefile(), parse_my_tag(), and write_calc_values().

bool protocols::nmr::ParaNMRScoreMover::write_tensor_info__
private

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