#include <ParaNMRScoreMover.hh>

Inheritance diagram for protocols::nmr::ParaNMRScoreMover:

Public Member Functions
	ParaNMRScoreMover ()
	Default constructor. More...

	ParaNMRScoreMover (ParaNMRScoreMover const &other)
	Copy constructor. More...

ParaNMRScoreMover &	operator= (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 Strings &	info ()
	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)
	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