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_
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

enum core::scoring::orbitals::OrbitalsStatistics::orbital_type_name

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

(

)

References C_pi_sp2, N_p_sp2, N_pi_sp2, number_of_histograms_, O_p_sp2, O_p_sp3, O_pi_sp2, orbital_type_2_enum_, core::scoring::pair, S_p_sp3, and twoD_histogram_.

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

private

Member Function Documentation

void core::scoring::orbitals::OrbitalsStatistics::bb_stats

(

core::pose::Pose &

pdb

)

References core::conformation::Residue::atom(), core::conformation::Residue::atom_is_backbone(), core::conformation::Residue::atoms_with_orb_index(), core::conformation::Residue::bonded_neighbor(), core::conformation::Residue::bonded_orbitals(), core::conformation::Residue::Haro_index(), histogram_vector_, core::conformation::Residue::Hpol_index(), core::pose::Pose::n_residue(), core::chemical::orbitals::OrbitalType::name(), core::conformation::Residue::name3(), core::conformation::Residue::nbr_atom_xyz(), number_of_histograms_, core::conformation::Residue::orbital_type(), core::conformation::Residue::orbital_xyz(), core::pose::Pose::pdb_info(), core::pose::Pose::residue(), core::conformation::Residue::seqpos(), statistics_output_, twoD_histogram_, protocols::kinmatch::xyz(), and core::conformation::Atom::xyz().

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

)

get statistics based upon hydrogen to orbital distance/angle

References core::conformation::Residue::atom(), core::conformation::Residue::atom_is_backbone(), core::conformation::Residue::atoms_with_orb_index(), core::conformation::Residue::bonded_neighbor(), core::conformation::Residue::bonded_orbitals(), core::conformation::Residue::Haro_index(), core::conformation::Residue::has_sc_orbitals(), histogram_vector_, core::conformation::Residue::Hpol_index(), core::pose::Pose::n_residue(), core::chemical::orbitals::OrbitalType::name(), core::conformation::Residue::name3(), core::conformation::Residue::nbr_atom_xyz(), number_of_histograms_, core::conformation::Residue::orbital_type(), core::conformation::Residue::orbital_xyz(), core::pose::Pose::pdb_info(), core::pose::Pose::residue(), core::conformation::Residue::seqpos(), statistics_output_, twoD_histogram_, protocols::kinmatch::xyz(), and core::conformation::Atom::xyz().

Member Data Documentation

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

private

Non-copyable due to std::ofstream member, we need so PyRosetta builder can figure out not to try to create copy constructor.

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

core::Size core::scoring::orbitals::OrbitalsStatistics::number_of_histograms_

private

Referenced by bb_stats(), get_number_of_histograms(), OrbitalsStatistics(), and sc_H_orbital().

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

Referenced by bb_stats(), get_2D_histogram(), OrbitalsStatistics(), and sc_H_orbital().

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

• src/core/scoring/orbitals/OrbitalsStatistics.hh
• src/core/scoring/orbitals/OrbitalsStatistics.cc