#include <PCSMultiSet.hh>

Public Member Functions
	PCSMultiSet (utility::vector1< PCSSingleSetOP > const &pcs_singleset_vec, Size const spinlabel_site, Real const weight=1.0)
	construct from a vector of PCSSingleSets and the position of the tagging site. Set a default NMRSpinlabel. More...

	PCSMultiSet (utility::vector1< PCSSingleSetOP > const &pcs_singleset_vec, Size const spinlabel_site, NMRSpinlabelOP spinlabel_ptr, Real const weight=1.0)
	construct from a vector of PCSSingleSets, the position of the tagging site and an NMRSpinlabel object More...

	PCSMultiSet (utility::vector1< PCSSingleSetOP > const &pcs_singleset_vec, Size const spinlabel_site, NMRGridSearchOP gridsearch_ptr, Real const weight=1.0)
	construct from a vector of PCSSingleSets, the position of the tagging site and an NMRGridSearch object More...

	PCSMultiSet (PCSMultiSet const &other)
	copy constructor More...

PCSMultiSet &	operator= (PCSMultiSet const &rhs)
	assignment operator More...

	~PCSMultiSet ()
	destructor More...

Real	compute_score (pose::Pose &pose, utility::vector1< PCSTensorCOP > &singleset_tensors)
	compute the score of all PCS datasets given the input pose. the PCS tensor is solved by SVD or NLS. In the first case, the metal ion position can be determined by a grid search. Alternatively, if the spinlabel data member has been set, the metal ion position can be inferred from the conformational ensemble of the spinlabel. Here, the metal coordinates are calculated as the weighted average across the ensemble. More...

utility::vector1 < PCSSingleSetOP > &	get_pcs_singleset_vec ()

utility::vector1 < PCSSingleSetOP > const &	get_pcs_singleset_vec () const

Size	get_number_metal_ions () const

Size	get_tag_residue_number () const

Real	get_weight () const

NMRGridSearchOP	get_gridsearch_iterator ()

NMRSpinlabelOP	get_spinlabel ()

bool	tensors_fixed () const

Size	get_total_number_pcs () const

void	set_weight (Real weight)

void	set_gridsearch_iterator (NMRGridSearchOP gridsearch_ptr)

void	set_spinlabel (NMRSpinlabelOP spinlabel_ptr)

void	fix_tensors ()

void	unfix_tensors ()

void	show (std::ostream &TR) const

Private Member Functions
	PCSMultiSet ()
	default constructor More...

void	deep_copy_pcs_singleset_vec (utility::vector1< PCSSingleSetOP > const &other_vec)

void	set_default_spinlabel ()
	creates MTSL spinlabel as default More...

Private Attributes
utility::vector1< PCSSingleSetOP >	pcs_singleset_vec_

Size	number_metal_ions_

Size	tag_residue_number_

Real	weight_

NMRGridSearchOP	gridsearch_iterator_

NMRSpinlabelOP	spinlabel_

bool	fixed_tensors_

Constructor & Destructor Documentation

core::scoring::nmr::pcs::PCSMultiSet::PCSMultiSet	(	utility::vector1< PCSSingleSetOP > const &	pcs_singleset_vec,
		Size const	spinlabel_site,
		Real const	weight = `1.0`
	)

construct from a vector of PCSSingleSets and the position of the tagging site. Set a default NMRSpinlabel.

References set_default_spinlabel().

core::scoring::nmr::pcs::PCSMultiSet::PCSMultiSet	(	utility::vector1< PCSSingleSetOP > const &	pcs_singleset_vec,
		Size const	spinlabel_site,
		NMRSpinlabelOP	spinlabel_ptr,
		Real const	weight = `1.0`
	)

construct from a vector of PCSSingleSets, the position of the tagging site and an NMRSpinlabel object

core::scoring::nmr::pcs::PCSMultiSet::PCSMultiSet	(	utility::vector1< PCSSingleSetOP > const &	pcs_singleset_vec,
		Size const	spinlabel_site,
		NMRGridSearchOP	gridsearch_ptr,
		Real const	weight = `1.0`
	)

construct from a vector of PCSSingleSets, the position of the tagging site and an NMRGridSearch object

core::scoring::nmr::pcs::PCSMultiSet::PCSMultiSet ( PCSMultiSet const & other )

copy constructor

References deep_copy_pcs_singleset_vec(), and pcs_singleset_vec_.

core::scoring::nmr::pcs::PCSMultiSet::~PCSMultiSet ( )

destructor

core::scoring::nmr::pcs::PCSMultiSet::PCSMultiSet ( )

private

default constructor

Member Function Documentation

Real core::scoring::nmr::pcs::PCSMultiSet::compute_score	(	pose::Pose &	pose,
		utility::vector1< PCSTensorCOP > &	singleset_tensors
	)

compute the score of all PCS datasets given the input pose. the PCS tensor is solved by SVD or NLS. In the first case, the metal ion position can be determined by a grid search. Alternatively, if the spinlabel data member has been set, the metal ion position can be inferred from the conformational ensemble of the spinlabel. Here, the metal coordinates are calculated as the weighted average across the ensemble.

References core::scoring::nmr::NMRSpinlabel::DISTANCE, fixed_tensors_, gridsearch_iterator_, protocols::mean_field::max(), protocols::mean_field::min(), core::scoring::nmr::pcs::PCSSingleSet::NLS, number_metal_ions_, pcs_singleset_vec_, spinlabel_, core::scoring::nmr::pcs::PCSSingleSet::SVD, tag_residue_number_, core::scoring::total_score, and core::scoring::nmr::pcs::TR().