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Public Member Functions | Private Member Functions | Private Attributes | List of all members
core::scoring::nmr::pcs::PCSMultiSet Class Reference

#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...
 
PCSMultiSetoperator= (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< PCSSingleSetOPpcs_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().

void core::scoring::nmr::pcs::PCSMultiSet::deep_copy_pcs_singleset_vec ( utility::vector1< PCSSingleSetOP > const &  other_vec)
private

References pcs_singleset_vec_.

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

void core::scoring::nmr::pcs::PCSMultiSet::fix_tensors ( )
inline

References fixed_tensors_.

NMRGridSearchOP core::scoring::nmr::pcs::PCSMultiSet::get_gridsearch_iterator ( )
inline
Size core::scoring::nmr::pcs::PCSMultiSet::get_number_metal_ions ( ) const
inline
utility::vector1<PCSSingleSetOP>& core::scoring::nmr::pcs::PCSMultiSet::get_pcs_singleset_vec ( )
inline
utility::vector1<PCSSingleSetOP> const& core::scoring::nmr::pcs::PCSMultiSet::get_pcs_singleset_vec ( ) const
inline

References pcs_singleset_vec_.

NMRSpinlabelOP core::scoring::nmr::pcs::PCSMultiSet::get_spinlabel ( )
inline
Size core::scoring::nmr::pcs::PCSMultiSet::get_tag_residue_number ( ) const
inline
Size core::scoring::nmr::pcs::PCSMultiSet::get_total_number_pcs ( ) const
Real core::scoring::nmr::pcs::PCSMultiSet::get_weight ( ) const
inline
PCSMultiSet & core::scoring::nmr::pcs::PCSMultiSet::operator= ( PCSMultiSet const &  rhs)
void core::scoring::nmr::pcs::PCSMultiSet::set_default_spinlabel ( )
private

creates MTSL spinlabel as default

References spinlabel_.

Referenced by PCSMultiSet().

void core::scoring::nmr::pcs::PCSMultiSet::set_gridsearch_iterator ( NMRGridSearchOP  gridsearch_ptr)
inline

References gridsearch_iterator_.

void core::scoring::nmr::pcs::PCSMultiSet::set_spinlabel ( NMRSpinlabelOP  spinlabel_ptr)
inline

References spinlabel_.

void core::scoring::nmr::pcs::PCSMultiSet::set_weight ( Real  weight)
inline

References weight_.

void core::scoring::nmr::pcs::PCSMultiSet::show ( std::ostream &  TR) const
bool core::scoring::nmr::pcs::PCSMultiSet::tensors_fixed ( ) const
inline

References fixed_tensors_.

void core::scoring::nmr::pcs::PCSMultiSet::unfix_tensors ( )
inline

References fixed_tensors_.

Member Data Documentation

bool core::scoring::nmr::pcs::PCSMultiSet::fixed_tensors_
private
NMRGridSearchOP core::scoring::nmr::pcs::PCSMultiSet::gridsearch_iterator_
private
Size core::scoring::nmr::pcs::PCSMultiSet::number_metal_ions_
private
utility::vector1<PCSSingleSetOP> core::scoring::nmr::pcs::PCSMultiSet::pcs_singleset_vec_
private
NMRSpinlabelOP core::scoring::nmr::pcs::PCSMultiSet::spinlabel_
private
Size core::scoring::nmr::pcs::PCSMultiSet::tag_residue_number_
private
Real core::scoring::nmr::pcs::PCSMultiSet::weight_
private

Referenced by get_weight(), operator=(), and set_weight().


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