Rosetta Protocols  2014.35
Public Member Functions | Private Member Functions | Private Attributes | List of all members
protocols::frag_picker::scores::FragmentAllAtomCrmsd Class Reference

scores a fragment by its crmsd to the given reference structure More...

#include <FragmentAllAtomCrmsd.hh>

Public Member Functions

 FragmentAllAtomCrmsd (Size, Real, bool, std::string, core::pose::PoseOP)
 creates a crmsd-based scoring function. More...
 
 FragmentAllAtomCrmsd (Size, Real, bool, std::string, utility::vector1< utility::vector1< Real > >)
 creates a crmsd-based scoring function. More...
 
 ~FragmentAllAtomCrmsd ()
 
bool score (FragmentCandidateOP, FragmentScoreMapOP)
 
- Public Member Functions inherited from protocols::frag_picker::scores::FragmentScoringMethod
 FragmentScoringMethod (Size priority, Real lowest_acceptable_value, bool use_lowest, std::string name)
 
std::stringget_score_name ()
 Returns a name of this scoring method. More...
 
Size get_id ()
 Returns an integer index assigned to this scoring method by a scoring manager. More...
 
void set_id (Size id)
 Sets a new integer index for this scoring method. More...
 
Size get_priority ()
 Returns a priority of this scoring method. More...
 
Real get_min_allowed_score ()
 Returns the lowest acceptable score value for this scoring method. More...
 
bool get_use_lowest ()
 Returns the boolean choice on using the above lowest acceptable score value. More...
 
void set_min_allowed_score (Real lowest_acceptable_value)
 Sets a new value of the lowest acceptable score. More...
 

Private Member Functions

void fill_coords (core::pose::Pose const &, FArray2_double &, Size, std::string)
 

Private Attributes

std::string cached_scores_id_
 
Size total_ref_resids_
 
Size frag_resids_
 
std::string query_sequence_
 
pose::PoseOP reference_pose_
 
pose::PoseOP fragment_pose_
 
FArray2D_double reference_coordinates_
 
FArray2D_double chunk_coordinates_
 
FArray2D_double fragment_coordinates_
 
FArray2D_double frag_pos_coordinates_
 
FArray1D_double weights_
 

Additional Inherited Members

- Protected Attributes inherited from protocols::frag_picker::scores::FragmentScoringMethod
Size id_
 
Size priority_
 
std::string name_
 
Real lowest_acceptable_value_
 
bool use_lowest_
 

Detailed Description

scores a fragment by its crmsd to the given reference structure

Constructor & Destructor Documentation

protocols::frag_picker::scores::FragmentAllAtomCrmsd::FragmentAllAtomCrmsd ( Size  priority,
Real  lowest_acceptable_value,
bool  use_lowest,
std::string  query_sequence,
core::pose::PoseOP  reference_pose 
)

creates a crmsd-based scoring function.

Detailed: fragments will be compared to a given pose, which should have the same number of residues a the query sequence

References fill_coords(), fragment_pose_, core::pose::make_pose_from_sequence(), reference_coordinates_, reference_pose_, core::pose::Pose::sequence(), total_ref_resids_, core::pose::Pose::total_residue(), and weights_.

protocols::frag_picker::scores::FragmentAllAtomCrmsd::FragmentAllAtomCrmsd ( Size  priority,
Real  lowest_acceptable_value,
bool  use_lowest,
std::string  query_sequence,
utility::vector1< utility::vector1< Real > >  xyz 
)

creates a crmsd-based scoring function.

Detailed: fragments will be compared to given coordinates, which should have the same number of residues a the query sequence

References fragment_pose_, core::pose::make_pose_from_sequence(), reference_coordinates_, reference_pose_, core::pose::Pose::sequence(), total_ref_resids_, protocols::frag_picker::scores::trRmsScore, weights_, and protocols::kinmatch::xyz().

protocols::frag_picker::scores::FragmentAllAtomCrmsd::~FragmentAllAtomCrmsd ( )

Member Function Documentation

void protocols::frag_picker::scores::FragmentAllAtomCrmsd::fill_coords ( core::pose::Pose const &  pose,
FArray2_double &  coords,
Size  n_res,
std::string   
)
private
bool protocols::frag_picker::scores::FragmentAllAtomCrmsd::score ( FragmentCandidateOP  f,
FragmentScoreMapOP  empty_map 
)
virtual

Member Data Documentation

std::string protocols::frag_picker::scores::FragmentAllAtomCrmsd::cached_scores_id_
private
FArray2D_double protocols::frag_picker::scores::FragmentAllAtomCrmsd::chunk_coordinates_
private
FArray2D_double protocols::frag_picker::scores::FragmentAllAtomCrmsd::frag_pos_coordinates_
private

Referenced by score().

Size protocols::frag_picker::scores::FragmentAllAtomCrmsd::frag_resids_
private
FArray2D_double protocols::frag_picker::scores::FragmentAllAtomCrmsd::fragment_coordinates_
private

Referenced by score().

pose::PoseOP protocols::frag_picker::scores::FragmentAllAtomCrmsd::fragment_pose_
private

Referenced by FragmentAllAtomCrmsd(), and score().

std::string protocols::frag_picker::scores::FragmentAllAtomCrmsd::query_sequence_
private
FArray2D_double protocols::frag_picker::scores::FragmentAllAtomCrmsd::reference_coordinates_
private

Referenced by FragmentAllAtomCrmsd(), and score().

pose::PoseOP protocols::frag_picker::scores::FragmentAllAtomCrmsd::reference_pose_
private

Referenced by FragmentAllAtomCrmsd().

Size protocols::frag_picker::scores::FragmentAllAtomCrmsd::total_ref_resids_
private

Referenced by FragmentAllAtomCrmsd().

FArray1D_double protocols::frag_picker::scores::FragmentAllAtomCrmsd::weights_
private

Referenced by FragmentAllAtomCrmsd().


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