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Public Member Functions | Private Attributes | List of all members
core::scoring::epr_deer::DEERDataCache Class Reference

#include <DEERDataCache.hh>

Inheritance diagram for core::scoring::epr_deer::DEERDataCache:
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Public Member Functions

 DEERDataCache ()=default
 Constructor. More...
 
 DEERDataCache (DEERDataCache const &)=default
 Copy constructor. More...
 
 ~DEERDataCache () override
 Destructor. More...
 
basic::datacache::CacheableDataOP clone () const override
 Copy function, overrides parent class. More...
 
DEERDataOPoperator[] (Size const &i)
 Returns non-const data for a given ID. More...
 
DEERDataOP const & at (Size const &i) const
 Returns const data for a given ID. More...
 
void append (DEERDataOP const &data)
 Adds data to vector. More...
 
Size size () const
 Returns number of DEERData objects stored here. More...
 
void fetch_and_organize_data (pose::Pose &pose)
 Fetches are parses data from command line using DEERIO object. More...
 
std::map< Size, Realedge (Size const &rsd1, Size const &rsd2) const
 Returns the number of edges corresponding to the pair of residues. More...
 
std::set< std::pair< Size,
std::string > > 
labeled_residues () const
 Returns list of residues and appropriate spin labels to compute. More...
 
void set_labels (utility::vector1< EPRSpinLabel > const &labels)
 Stores the normalized coordinates for residues with CUSTOM spin labels. More...
 
utility::vector1< Real > const & sl_weights () const
 Returns the weights assigned to CUSTOM spin label coordinates. More...
 
void set_sl_weights (utility::vector1< Real > const &weights)
 Stores the weights assigned to CUSTOM spin label coordinates. More...
 
utility::vector1< EPRSpinLabellabels () const
 Returns the normalized coordinates for residues with CUSTOM spin labels. More...
 
void f1_force (Size const &res, numeric::xyzVector< Real > const &vec)
 Stores the F1 force applied to a residue, used for gradient minimzation. More...
 
void f2_force (Size const &res, numeric::xyzVector< Real > const &vec)
 Stores the F2 force applied to a residue, used for gradient minimzation. More...
 
bool has_f1_force (Size const &res) const
 Checks if residues has an F1 force, used for gradient minimzation. More...
 
bool has_f2_force (Size const &res) const
 Checks if residues has an F1 force, used for gradient minimzation. More...
 
numeric::xyzVector< Real > const & f1_force (Size const &res) const
 Returns the F1 force applied to a residue, used for gradient minimzation. More...
 
numeric::xyzVector< Real > const & f2_force (Size const &res) const
 Returns the F2 force applied to a residue, used for gradient minimzation. More...
 
void set_ensemble_weight (Real const &input)
 Sets the relative weight assigned to the pose storing this object. Used for multi-pose fitting. More...
 
Real ensemble_weight () const
 Returns the relative weight assigned to the pose storing this object. Used for multi-pose fitting. More...
 

Private Attributes

std::map< Size, DEERDataOPdata_
 
std::map< Size,
numeric::xyzVector< Real > > 
f1_forces_
 
std::map< Size,
numeric::xyzVector< Real > > 
f2_forces_
 
std::set< std::pair< Size,
std::string > > 
labeled_residues_
 
std::map< std::pair< Size,
Size >, std::map< Size, Real > > 
pair_to_data_map_
 
utility::vector1< EPRSpinLabelspin_labels_
 
utility::vector1< Realsl_weights_
 
Real ensemble_weight_ = 0.0
 

Constructor & Destructor Documentation

core::scoring::epr_deer::DEERDataCache::DEERDataCache ( )
default

Constructor.

Referenced by clone().

core::scoring::epr_deer::DEERDataCache::DEERDataCache ( DEERDataCache const &  )
default

Copy constructor.

core::scoring::epr_deer::DEERDataCache::~DEERDataCache ( )
override

Destructor.

Member Function Documentation

void core::scoring::epr_deer::DEERDataCache::append ( DEERDataOP const &  data)

Adds data to vector.

References data_, and size().

DEERDataOP const & core::scoring::epr_deer::DEERDataCache::at ( Size const &  i) const

Returns const data for a given ID.

References data_.

basic::datacache::CacheableDataOP core::scoring::epr_deer::DEERDataCache::clone ( ) const
override

Copy function, overrides parent class.

References DEERDataCache().

std::map< Size, Real > core::scoring::epr_deer::DEERDataCache::edge ( Size const &  rsd1,
Size const &  rsd2 
) const

Returns the number of edges corresponding to the pair of residues.

References protocols::mean_field::max(), protocols::mean_field::min(), and pair_to_data_map_.

Referenced by fetch_and_organize_data().

Real core::scoring::epr_deer::DEERDataCache::ensemble_weight ( ) const

Returns the relative weight assigned to the pose storing this object. Used for multi-pose fitting.

References ensemble_weight_.

void core::scoring::epr_deer::DEERDataCache::f1_force ( Size const &  res,
numeric::xyzVector< Real > const &  vec 
)

Stores the F1 force applied to a residue, used for gradient minimzation.

References f1_forces_.

numeric::xyzVector< Real > const & core::scoring::epr_deer::DEERDataCache::f1_force ( Size const &  res) const

Returns the F1 force applied to a residue, used for gradient minimzation.

References f1_forces_.

void core::scoring::epr_deer::DEERDataCache::f2_force ( Size const &  res,
numeric::xyzVector< Real > const &  vec 
)

Stores the F2 force applied to a residue, used for gradient minimzation.

References f2_forces_.

numeric::xyzVector< Real > const & core::scoring::epr_deer::DEERDataCache::f2_force ( Size const &  res) const

Returns the F2 force applied to a residue, used for gradient minimzation.

References f2_forces_.

void core::scoring::epr_deer::DEERDataCache::fetch_and_organize_data ( pose::Pose pose)
bool core::scoring::epr_deer::DEERDataCache::has_f1_force ( Size const &  res) const

Checks if residues has an F1 force, used for gradient minimzation.

References f1_forces_.

bool core::scoring::epr_deer::DEERDataCache::has_f2_force ( Size const &  res) const

Checks if residues has an F1 force, used for gradient minimzation.

References f2_forces_.

std::set< std::pair< Size, std::string > > core::scoring::epr_deer::DEERDataCache::labeled_residues ( ) const

Returns list of residues and appropriate spin labels to compute.

References labeled_residues_.

utility::vector1< EPRSpinLabel > core::scoring::epr_deer::DEERDataCache::labels ( ) const

Returns the normalized coordinates for residues with CUSTOM spin labels.

Stores the normalized coordinates for residues with CUSTOM spin labels.

References spin_labels_.

Referenced by set_labels().

DEERDataOP & core::scoring::epr_deer::DEERDataCache::operator[] ( Size const &  i)

Returns non-const data for a given ID.

References data_.

void core::scoring::epr_deer::DEERDataCache::set_ensemble_weight ( Real const &  input)

Sets the relative weight assigned to the pose storing this object. Used for multi-pose fitting.

References ensemble_weight_.

void core::scoring::epr_deer::DEERDataCache::set_labels ( utility::vector1< EPRSpinLabel > const &  labels)

Stores the normalized coordinates for residues with CUSTOM spin labels.

References labels(), and spin_labels_.

void core::scoring::epr_deer::DEERDataCache::set_sl_weights ( utility::vector1< Real > const &  weights)

Stores the weights assigned to CUSTOM spin label coordinates.

References sl_weights_.

Size core::scoring::epr_deer::DEERDataCache::size ( ) const

Returns number of DEERData objects stored here.

References data_.

Referenced by append().

utility::vector1< Real > const & core::scoring::epr_deer::DEERDataCache::sl_weights ( ) const

Returns the weights assigned to CUSTOM spin label coordinates.

References sl_weights_.

Member Data Documentation

std::map< Size, DEERDataOP > core::scoring::epr_deer::DEERDataCache::data_
private
Real core::scoring::epr_deer::DEERDataCache::ensemble_weight_ = 0.0
private
std::map< Size, numeric::xyzVector< Real > > core::scoring::epr_deer::DEERDataCache::f1_forces_
private

Referenced by f1_force(), and has_f1_force().

std::map< Size, numeric::xyzVector< Real > > core::scoring::epr_deer::DEERDataCache::f2_forces_
private

Referenced by f2_force(), and has_f2_force().

std::set< std::pair< Size, std::string > > core::scoring::epr_deer::DEERDataCache::labeled_residues_
private
std::map< std::pair< Size, Size >, std::map< Size, Real > > core::scoring::epr_deer::DEERDataCache::pair_to_data_map_
private

Referenced by edge(), and fetch_and_organize_data().

utility::vector1< Real > core::scoring::epr_deer::DEERDataCache::sl_weights_
private
utility::vector1< EPRSpinLabel > core::scoring::epr_deer::DEERDataCache::spin_labels_
private

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