Rosetta Protocols  2014.35
Public Member Functions | Private Member Functions | Private Attributes | List of all members
protocols::scoring::methods::saxs::PDDFEnergy Class Reference

#include <PDDFEnergy.hh>

Public Member Functions

 PDDFEnergy ()
 
 PDDFEnergy (utility::vector1< core::Real > const &, utility::vector1< core::Real > const &)
 c-tors More...
 
virtual ~PDDFEnergy ()
 
virtual
core::scoring::methods::EnergyMethodOP 
clone () const
 
virtual void finalize_total_energy (core::pose::Pose &pose, core::scoring::ScoreFunction const &, core::scoring::EnergyMap &totals) const
 
virtual void indicate_required_context_graphs (utility::vector1< bool > &) const
 
core::scoring::methods::EnergyMethodOP create_energy_method (core::scoring::methods::EnergyMethodOptions const &) const
 
utility::vector1< core::Real > & get_pddf ()
 
utility::vector1< core::Real > & get_dist_bins ()
 
utility::vector1< core::Real > & compute_pddf (const core::pose::Pose &) const
 
utility::vector1< core::Real > & compute_pddf_without_ff (const core::pose::Pose &) const
 
core::Real compute_chi (utility::vector1< core::Real > const &, utility::vector1< core::Real > const &) const
 
core::Real compute_L1 (utility::vector1< core::Real > const &, utility::vector1< core::Real > const &) const
 
void create_pddf (core::pose::Pose &, core::Real, core::Real, core::Real)
 
core::Real evaluate_pddf_energy (const core::pose::Pose &pose) const
 

Private Member Functions

void read_pddf (std::string)
 
virtual core::Size version () const
 

Private Attributes

utility::vector1
< utility::vector1< core::Real > > 
factors_
 
utility::vector1< core::Sizer_ids_
 
utility::vector1< core::Sizea_ids_
 
utility::vector1
< utility::vector1< core::Real > > 
dmatrix_
 
utility::vector1< boolis_glob_
 
core::Real norm_
 
bool if_fit_area_
 
utility::vector1< core::Reald_
 
utility::vector1< core::Realpose_pddf_
 
utility::vector1< core::Realreference_pddf_
 
core::scoring::saxs::FormFactorManagerff_manager_
 
core::Real bin_size_
 
core::Size min_bin_
 
core::Size max_bin_
 
bool if_hydrogens_
 

Constructor & Destructor Documentation

protocols::scoring::methods::saxs::PDDFEnergy::PDDFEnergy ( )
protocols::scoring::methods::saxs::PDDFEnergy::PDDFEnergy ( utility::vector1< core::Real > const &  reference_d,
utility::vector1< core::Real > const &  reference_pddf 
)
virtual protocols::scoring::methods::saxs::PDDFEnergy::~PDDFEnergy ( )
inlinevirtual

Member Function Documentation

virtual core::scoring::methods::EnergyMethodOP protocols::scoring::methods::saxs::PDDFEnergy::clone ( ) const
inlinevirtual

References PDDFEnergy().

core::Real protocols::scoring::methods::saxs::PDDFEnergy::compute_chi ( utility::vector1< core::Real > const &  pddf_scored,
utility::vector1< core::Real > const &  pddf_reference 
) const
core::Real protocols::scoring::methods::saxs::PDDFEnergy::compute_L1 ( utility::vector1< core::Real > const &  pddf_scored,
utility::vector1< core::Real > const &  pddf_reference 
) const

References sum().

utility::vector1< core::Real > & protocols::scoring::methods::saxs::PDDFEnergy::compute_pddf ( const core::pose::Pose pose) const
utility::vector1< core::Real > & protocols::scoring::methods::saxs::PDDFEnergy::compute_pddf_without_ff ( const core::pose::Pose pose) const
core::scoring::methods::EnergyMethodOP protocols::scoring::methods::saxs::PDDFEnergy::create_energy_method ( core::scoring::methods::EnergyMethodOptions const &  ) const
inline

References PDDFEnergy().

void protocols::scoring::methods::saxs::PDDFEnergy::create_pddf ( core::pose::Pose ref_pose,
core::Real  d_min,
core::Real  d_step,
core::Real  d_max 
)
core::Real protocols::scoring::methods::saxs::PDDFEnergy::evaluate_pddf_energy ( const core::pose::Pose pose) const
void protocols::scoring::methods::saxs::PDDFEnergy::finalize_total_energy ( core::pose::Pose pose,
core::scoring::ScoreFunction const &  ,
core::scoring::EnergyMap totals 
) const
virtual
utility::vector1<core::Real>& protocols::scoring::methods::saxs::PDDFEnergy::get_dist_bins ( )
inline

References d_.

utility::vector1<core::Real>& protocols::scoring::methods::saxs::PDDFEnergy::get_pddf ( )
inline

References pose_pddf_.

virtual void protocols::scoring::methods::saxs::PDDFEnergy::indicate_required_context_graphs ( utility::vector1< bool > &  ) const
inlinevirtual
void protocols::scoring::methods::saxs::PDDFEnergy::read_pddf ( std::string  file_name)
private
core::Size protocols::scoring::methods::saxs::PDDFEnergy::version ( ) const
privatevirtual

Member Data Documentation

utility::vector1<core::Size> protocols::scoring::methods::saxs::PDDFEnergy::a_ids_
mutableprivate
core::Real protocols::scoring::methods::saxs::PDDFEnergy::bin_size_
private
utility::vector1<core::Real> protocols::scoring::methods::saxs::PDDFEnergy::d_
private
utility::vector1< utility::vector1<core::Real> > protocols::scoring::methods::saxs::PDDFEnergy::dmatrix_
mutableprivate

Referenced by compute_pddf().

utility::vector1< utility::vector1<core::Real> > protocols::scoring::methods::saxs::PDDFEnergy::factors_
mutableprivate

Referenced by compute_pddf().

core::scoring::saxs::FormFactorManager* protocols::scoring::methods::saxs::PDDFEnergy::ff_manager_
private

Referenced by compute_pddf().

bool protocols::scoring::methods::saxs::PDDFEnergy::if_fit_area_
private

Referenced by compute_chi(), and PDDFEnergy().

bool protocols::scoring::methods::saxs::PDDFEnergy::if_hydrogens_
private
utility::vector1<bool> protocols::scoring::methods::saxs::PDDFEnergy::is_glob_
mutableprivate

Referenced by compute_pddf().

core::Size protocols::scoring::methods::saxs::PDDFEnergy::max_bin_
private

Referenced by compute_chi(), and PDDFEnergy().

core::Size protocols::scoring::methods::saxs::PDDFEnergy::min_bin_
private

Referenced by compute_chi(), and PDDFEnergy().

core::Real protocols::scoring::methods::saxs::PDDFEnergy::norm_
private

Referenced by PDDFEnergy().

utility::vector1<core::Real> protocols::scoring::methods::saxs::PDDFEnergy::pose_pddf_
mutableprivate
utility::vector1<core::Size> protocols::scoring::methods::saxs::PDDFEnergy::r_ids_
mutableprivate
utility::vector1<core::Real> protocols::scoring::methods::saxs::PDDFEnergy::reference_pddf_
private

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