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core::scoring::orbitals::OrbitalsStatistics Class Reference

#include <OrbitalsStatistics.hh>

Public Types

enum  orbital_type_name {
  C_pi_sp2 =1, N_pi_sp2, N_p_sp2, O_pi_sp2,
  O_p_sp2, O_p_sp3, S_p_sp3
}
 

Public Member Functions

 OrbitalsStatistics ()
 
void sc_H_orbital (core::pose::Pose &pose)
 get statistics based upon hydrogen to orbital distance/angle More...
 
void increment_histogram_bin (core::Real &distance, core::Real &angle, numeric::histograms::TwoDHistogram< core::Size, core::SSize > &histogram)
 Undefined, commenting out to fix PyRosetta build void bb_stats(core::pose::Pose & pose);. More...
 
void bb_stats (core::pose::Pose &pdb)
 
numeric::histograms::TwoDHistogram
< core::Size, core::SSize
get_2D_histogram ()
 
utility::vector1
< numeric::histograms::TwoDHistogram
< core::Size, core::SSize > > 
get_histogram_vector ()
 
core::Size get_number_of_histograms ()
 

Private Member Functions

 OrbitalsStatistics (OrbitalsStatistics const &)
 

Private Attributes

utility::vector1
< numeric::histograms::TwoDHistogram
< core::Size, core::SSize > > 
histogram_vector_
 can figure out not to try to create copy constructor. More...
 
numeric::histograms::TwoDHistogram
< core::Size, core::SSize
twoD_histogram_
 
core::Size number_of_histograms_
 
std::map< std::string,
orbital_type_name
orbital_type_2_enum_
 
std::ofstream statistics_output_
 

Member Enumeration Documentation

Enumerator
C_pi_sp2 
N_pi_sp2 
N_p_sp2 
O_pi_sp2 
O_p_sp2 
O_p_sp3 
S_p_sp3 

Constructor & Destructor Documentation

core::scoring::orbitals::OrbitalsStatistics::OrbitalsStatistics ( )
core::scoring::orbitals::OrbitalsStatistics::OrbitalsStatistics ( OrbitalsStatistics const &  )
private

Member Function Documentation

void core::scoring::orbitals::OrbitalsStatistics::bb_stats ( core::pose::Pose pdb)
numeric::histograms::TwoDHistogram< core::Size, core::SSize > core::scoring::orbitals::OrbitalsStatistics::get_2D_histogram ( )

References twoD_histogram_.

utility::vector1< numeric::histograms::TwoDHistogram< core::Size, core::SSize > > core::scoring::orbitals::OrbitalsStatistics::get_histogram_vector ( )

References histogram_vector_.

core::Size core::scoring::orbitals::OrbitalsStatistics::get_number_of_histograms ( )

References number_of_histograms_.

void core::scoring::orbitals::OrbitalsStatistics::increment_histogram_bin ( core::Real distance,
core::Real angle,
numeric::histograms::TwoDHistogram< core::Size, core::SSize > &  histogram 
)

Undefined, commenting out to fix PyRosetta build void bb_stats(core::pose::Pose & pose);.

increment the orbital histogram bin based upon a distance and angle. Currently the statistics are best with .1 incremented bins

References protocols::noesy_assign::round().

void core::scoring::orbitals::OrbitalsStatistics::sc_H_orbital ( core::pose::Pose pose)

Member Data Documentation

utility::vector1< numeric::histograms::TwoDHistogram<core::Size, core::SSize> > core::scoring::orbitals::OrbitalsStatistics::histogram_vector_
private

can figure out not to try to create copy constructor.

Non-copyable due to std::ofstream member, we need so PyRosetta builder

Referenced by bb_stats(), get_histogram_vector(), and sc_H_orbital().

core::Size core::scoring::orbitals::OrbitalsStatistics::number_of_histograms_
private
std::map<std::string, orbital_type_name> core::scoring::orbitals::OrbitalsStatistics::orbital_type_2_enum_
private

Referenced by OrbitalsStatistics().

std::ofstream core::scoring::orbitals::OrbitalsStatistics::statistics_output_
private

Referenced by bb_stats(), and sc_H_orbital().

numeric::histograms::TwoDHistogram<core::Size, core::SSize> core::scoring::orbitals::OrbitalsStatistics::twoD_histogram_
private

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