Rosetta 3.4
Public Member Functions | Static Public Member Functions
protocols::toolbox::DecoySetEvaluation Class Reference

#include <DecoySetEvaluation.hh>

Inheritance diagram for protocols::toolbox::DecoySetEvaluation:
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List of all members.

Public Member Functions

 DecoySetEvaluation ()
void reserve (core::Size n_decoys_)
void push_back (core::pose::Pose &pose)
void push_back_CA_xyz (ObjexxFCL::FArray2_double const &, core::Size nres)
void pop_back_CA_xyz ()
void push_back_CA_xyz_from_silent_file (core::io::silent::SilentFileData const &sfd, bool store_energies)
template<typename SilentStructIterator >
void push_back_CA_xyz_from_silent_file (core::Size n_decoys, SilentStructIterator begin, SilentStructIterator end, bool store_energies)
void rmsf (utility::vector1< core::Real > &results)
core::Size n_decoys_max () const
core::Size n_decoys () const
core::Size n_atoms () const
void set_n_atom (core::Size natoms)
ObjexxFCL::FArray3D_double const & coords () const
void compute_distance_matrix (ObjexxFCL::FArray2D_double &) const
ObjexxFCL::FArray2P_double coords (core::Size i) const
void rmsf (ObjexxFCL::FArray1_double &result)
core::Size wRMSD (core::Real sigma2, core::Real tolerance, ObjexxFCL::FArray1_double &weights)
void set_weights (ObjexxFCL::FArray1_double const &weights)
void superimpose (core::Size icenter=1)
core::pose::Pose const & ref_pose ()
void clear ()
void center_structure (core::Size i)
void center_structure (core::Size i, ObjexxFCL::FArray1_double const &weights)
void center_all (ObjexxFCL::FArray1_double const &weights)
void create_dist_constraints_median (core::scoring::constraints::ConstraintSet &cst_set) const
void create_dist_constraints (core::scoring::constraints::ConstraintSet &cst_set) const
void create_xyz_constraints_median (core::scoring::constraints::ConstraintSet &cst_set, core::pose::Pose const &ref_pose, core::Size root) const
core::Size find_closest_to_average (ObjexxFCL::FArray2_double &average_structure) const
void compute_average_structure (ObjexxFCL::FArray2_double &average_structure) const
utility::vector1< core::Real >
const & 
all_energies () const
void set_all_energies (utility::vector1< core::Real > const &all_energies)

Static Public Member Functions

static void register_options ()

Constructor & Destructor Documentation

protocols::toolbox::DecoySetEvaluation::DecoySetEvaluation ( )

Member Function Documentation

utility::vector1< core::Real > const& protocols::toolbox::DecoySetEvaluation::all_energies ( ) const [inline]
void protocols::toolbox::DecoySetEvaluation::center_all ( ObjexxFCL::FArray1_double const &  weights)

References center_structure().

void protocols::toolbox::DecoySetEvaluation::center_structure ( core::Size  i,
ObjexxFCL::FArray1_double const &  weights 
)
void protocols::toolbox::DecoySetEvaluation::center_structure ( core::Size  i)

Referenced by center_all().

void protocols::toolbox::DecoySetEvaluation::clear ( ) [inline]
void protocols::toolbox::DecoySetEvaluation::compute_average_structure ( ObjexxFCL::FArray2_double &  average_structure) const

References make_table_of_pilot_apps::d.

Referenced by wRMSD().

void protocols::toolbox::DecoySetEvaluation::compute_distance_matrix ( ObjexxFCL::FArray2D_double &  dist) const
ObjexxFCL::FArray3D_double const& protocols::toolbox::DecoySetEvaluation::coords ( ) const [inline]
ObjexxFCL::FArray2P_double protocols::toolbox::DecoySetEvaluation::coords ( core::Size  i) const [inline]
void protocols::toolbox::DecoySetEvaluation::create_dist_constraints ( core::scoring::constraints::ConstraintSet cst_set) const
void protocols::toolbox::DecoySetEvaluation::create_dist_constraints_median ( core::scoring::constraints::ConstraintSet cst_set) const
void protocols::toolbox::DecoySetEvaluation::create_xyz_constraints_median ( core::scoring::constraints::ConstraintSet cst_set,
core::pose::Pose const &  ref_pose,
core::Size  root 
) const
Size protocols::toolbox::DecoySetEvaluation::find_closest_to_average ( ObjexxFCL::FArray2_double &  average_structure) const
core::Size protocols::toolbox::DecoySetEvaluation::n_atoms ( ) const [inline]
core::Size protocols::toolbox::DecoySetEvaluation::n_decoys ( ) const [inline]
core::Size protocols::toolbox::DecoySetEvaluation::n_decoys_max ( ) const [inline]
void protocols::toolbox::DecoySetEvaluation::pop_back_CA_xyz ( )
void protocols::toolbox::DecoySetEvaluation::push_back ( core::pose::Pose pose)
void protocols::toolbox::DecoySetEvaluation::push_back_CA_xyz ( ObjexxFCL::FArray2_double const &  xyz,
core::Size  nres 
)
template<typename SilentStructIterator >
void protocols::toolbox::DecoySetEvaluation::push_back_CA_xyz_from_silent_file ( core::Size  n_decoys,
SilentStructIterator  begin,
SilentStructIterator  end,
bool  store_energies 
)
void protocols::toolbox::DecoySetEvaluation::push_back_CA_xyz_from_silent_file ( core::io::silent::SilentFileData const &  sfd,
bool  store_energies 
)
core::pose::Pose const& protocols::toolbox::DecoySetEvaluation::ref_pose ( ) [inline]
void protocols::toolbox::DecoySetEvaluation::register_options ( ) [static]
void protocols::toolbox::DecoySetEvaluation::reserve ( core::Size  n_decoys_)
void protocols::toolbox::DecoySetEvaluation::rmsf ( ObjexxFCL::FArray1_double &  result)
void protocols::toolbox::DecoySetEvaluation::rmsf ( utility::vector1< core::Real > &  results)
void protocols::toolbox::DecoySetEvaluation::set_all_energies ( utility::vector1< core::Real > const &  all_energies) [inline]

References all_energies().

void protocols::toolbox::DecoySetEvaluation::set_n_atom ( core::Size  natoms)
void protocols::toolbox::DecoySetEvaluation::set_weights ( ObjexxFCL::FArray1_double const &  weights)
void protocols::toolbox::DecoySetEvaluation::superimpose ( core::Size  icenter = 1)
Size protocols::toolbox::DecoySetEvaluation::wRMSD ( core::Real  sigma2,
core::Real  tolerance,
ObjexxFCL::FArray1_double &  weights 
)

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