core::scoring::orbitals::OrbitalsLookup Class Reference

#include <OrbitalsLookup.hh>

Public Types
enum	h_type { Hpol_scOrbH, Haro_scOrbH, Hpol_bbOrbH }

Public Member Functions
	OrbitalsLookup (utility::vector1< std::string > const &DHO_energies, utility::vector1< std::string > const &AOH_energies, utility::vector1< std::string > const &AOO_energies, utility::vector1< std::string > const &DOO_energies, utility::vector1< std::string > const &ACO_AOH_orb_Hpol_energies)
utility::vector1 < utility::vector1< core::Real > >	parse_files (std::string const &file, std::map< core::Size, std::pair< core::Size, core::Size > > &orbital_angle_dist_map) const
void	OrbHdist_cosDHO_energy (const h_type h_enum, const core::Size orb_type_name, const core::Real distance, const core::Real AOH_angle, core::Real &energy, core::Real &distance_derivative, core::Real &angle_derivative, bool check_derivative) const
void	OrbHdist_cosAOH_energy (const h_type h_enum, const core::Size orb_type_name, const core::Real distance, const core::Real AOH_angle, core::Real &energy, core::Real &distance_derivative, core::Real &angle_derivative, bool check_derivative, bool ACO) const
void	OrbOrbDist_cosAOD_energy (const core::Size orb_type_name1, const core::Size orb_type_name2, const core::Real distance, const core::Real AOO_angle, core::Real &energy, core::Real &distance_derivative, core::Real &angle_derivative, bool check_derivative) const
void	OrbOrbDist_cosDOA_energy (const core::Size orb_type_name1, const core::Size orb_type_name2, const core::Real distance, const core::Real DOO_angle, core::Real &energy, core::Real &distance_derivative, core::Real &angle_derivative, bool check_derivative) const

Private Attributes
core::Size	number_stats_
	number of statistics to put into matrix More...
core::Size	number_elements_
	number of elements in the KBP More...
utility::vector1 < numeric::interpolation::spline::BicubicSpline >	DHO_Hpol_scOrbH_splines_
utility::vector1 < numeric::interpolation::spline::BicubicSpline >	DHO_Haro_scOrbH_splines_
utility::vector1 < numeric::interpolation::spline::BicubicSpline >	DHO_Hpol_bbOrbH_splines_
utility::vector1 < numeric::interpolation::spline::BicubicSpline >	AOH_Hpol_scOrbH_splines_
utility::vector1 < numeric::interpolation::spline::BicubicSpline >	AOH_Haro_scOrbH_splines_
utility::vector1 < numeric::interpolation::spline::BicubicSpline >	AOH_Hpol_bbOrbH_splines_
utility::vector1 < numeric::interpolation::spline::BicubicSpline >	AOD_orb_orb_splines_
utility::vector1 < numeric::interpolation::spline::BicubicSpline >	DOA_orb_orb_splines_
utility::vector1 < numeric::interpolation::spline::BicubicSpline >	ACO_AOH_orb_Hpol_splines_
core::Real	scOrb_scHpol_weight_
core::Real	scOrb_scOrb_weight_

Member Enumeration Documentation

enum core::scoring::orbitals::OrbitalsLookup::h_type

Enumerator
Hpol_scOrbH
Haro_scOrbH
Hpol_bbOrbH

Constructor & Destructor Documentation

core::scoring::orbitals::OrbitalsLookup::OrbitalsLookup	(	utility::vector1< std::string > const &	DHO_energies,
		utility::vector1< std::string > const &	AOH_energies,
		utility::vector1< std::string > const &	AOO_energies,
		utility::vector1< std::string > const &	DOO_energies,
		utility::vector1< std::string > const &	ACO_AOH_orb_Hpol_energies
	)

References ACO_AOH_orb_Hpol_splines_, basic::options::OptionKeys::in::add_orbitals, AOD_orb_orb_splines_, AOH_Haro_scOrbH_splines_, AOH_Hpol_bbOrbH_splines_, AOH_Hpol_scOrbH_splines_, DHO_Haro_scOrbH_splines_, DHO_Hpol_bbOrbH_splines_, DHO_Hpol_scOrbH_splines_, DOA_orb_orb_splines_, numeric::interpolation::spline::e_Natural, number_stats_, basic::options::option, parse_files(), start, numeric::interpolation::spline::BicubicSpline::train(), and utility_exit_with_message.

Member Function Documentation

void core::scoring::orbitals::OrbitalsLookup::OrbHdist_cosAOH_energy	(	const h_type	h_enum,
		const core::Size	orb_type_name,
		const core::Real	distance,
		const core::Real	AOH_angle,
		core::Real &	energy,
		core::Real &	distance_derivative,
		core::Real &	angle_derivative,
		bool	check_derivative,
		bool	ACO
	)		const

References core::chemical::orbitals::C_pi_sp2, numeric::interpolation::spline::BicubicSpline::dFdx(), numeric::interpolation::spline::BicubicSpline::dFdy(), numeric::interpolation::spline::BicubicSpline::F(), and numeric::MakeVector().

Referenced by core::scoring::orbitals::OrbitalsScore::assign_orb_H_derivs(), and core::scoring::orbitals::OrbitalsScore::get_orb_H_distance_and_energy().

void core::scoring::orbitals::OrbitalsLookup::OrbHdist_cosDHO_energy	(	const h_type	h_enum,
		const core::Size	orb_type_name,
		const core::Real	distance,
		const core::Real	AOH_angle,
		core::Real &	energy,
		core::Real &	distance_derivative,
		core::Real &	angle_derivative,
		bool	check_derivative
	)		const

References core::chemical::orbitals::C_pi_sp2, numeric::interpolation::spline::BicubicSpline::dFdx(), numeric::interpolation::spline::BicubicSpline::dFdy(), numeric::interpolation::spline::BicubicSpline::F(), and numeric::MakeVector().

Referenced by core::scoring::orbitals::OrbitalsScore::assign_orb_H_derivs(), and core::scoring::orbitals::OrbitalsScore::get_orb_H_distance_and_energy().

void core::scoring::orbitals::OrbitalsLookup::OrbOrbDist_cosAOD_energy	(	const core::Size	orb_type_name1,
		const core::Size	orb_type_name2,
		const core::Real	distance,
		const core::Real	AOO_angle,
		core::Real &	energy,
		core::Real &	distance_derivative,
		core::Real &	angle_derivative,
		bool	check_derivative
	)		const

References AOD_orb_orb_splines_, core::chemical::orbitals::C_pi_sp2, numeric::interpolation::spline::BicubicSpline::dFdx(), numeric::interpolation::spline::BicubicSpline::dFdy(), numeric::interpolation::spline::BicubicSpline::F(), numeric::MakeVector(), core::chemical::orbitals::N_pi_sp2, and core::chemical::orbitals::O_pi_sp2.

Referenced by core::scoring::orbitals::OrbitalsScore::assign_orb_orb_derivs(), and core::scoring::orbitals::OrbitalsScore::compute_orb_orb_E().

void core::scoring::orbitals::OrbitalsLookup::OrbOrbDist_cosDOA_energy	(	const core::Size	orb_type_name1,
		const core::Size	orb_type_name2,
		const core::Real	distance,
		const core::Real	DOO_angle,
		core::Real &	energy,
		core::Real &	distance_derivative,
		core::Real &	angle_derivative,
		bool	check_derivative
	)		const

References core::chemical::orbitals::C_pi_sp2, numeric::interpolation::spline::BicubicSpline::dFdx(), numeric::interpolation::spline::BicubicSpline::dFdy(), DOA_orb_orb_splines_, numeric::interpolation::spline::BicubicSpline::F(), numeric::MakeVector(), core::chemical::orbitals::N_pi_sp2, and core::chemical::orbitals::O_pi_sp2.

Referenced by core::scoring::orbitals::OrbitalsScore::assign_orb_orb_derivs(), and core::scoring::orbitals::OrbitalsScore::compute_orb_orb_E().

utility::vector1< utility::vector1< core::Real > > core::scoring::orbitals::OrbitalsLookup::parse_files	(	std::string const &	file,
		std::map< core::Size, std::pair< core::Size, core::Size > > &	orbital_angle_dist_map
	)		const

References utility::io::izstream::close(), core::chemical::orbitals::OrbitalTypeMapper::get_instance(), core::chemical::orbitals::OrbitalTypeMapper::get_orbital_enum(), utility::io::getline(), number_elements_, number_stats_, basic::database::open(), core::scoring::pair, utility::string2float(), utility::string2int(), and utility::string_split().

Referenced by OrbitalsLookup().

Member Data Documentation

utility::vector1< numeric::interpolation::spline::BicubicSpline > core::scoring::orbitals::OrbitalsLookup::ACO_AOH_orb_Hpol_splines_

private

Referenced by OrbitalsLookup().

utility::vector1< numeric::interpolation::spline::BicubicSpline > core::scoring::orbitals::OrbitalsLookup::AOD_orb_orb_splines_

private

Referenced by OrbitalsLookup(), and OrbOrbDist_cosAOD_energy().

utility::vector1< numeric::interpolation::spline::BicubicSpline > core::scoring::orbitals::OrbitalsLookup::AOH_Haro_scOrbH_splines_

private

Referenced by OrbitalsLookup().

utility::vector1< numeric::interpolation::spline::BicubicSpline > core::scoring::orbitals::OrbitalsLookup::AOH_Hpol_bbOrbH_splines_

private

Referenced by OrbitalsLookup().

utility::vector1< numeric::interpolation::spline::BicubicSpline > core::scoring::orbitals::OrbitalsLookup::AOH_Hpol_scOrbH_splines_

private

Referenced by OrbitalsLookup().

utility::vector1< numeric::interpolation::spline::BicubicSpline > core::scoring::orbitals::OrbitalsLookup::DHO_Haro_scOrbH_splines_

private

Referenced by OrbitalsLookup().

utility::vector1< numeric::interpolation::spline::BicubicSpline > core::scoring::orbitals::OrbitalsLookup::DHO_Hpol_bbOrbH_splines_

private

Referenced by OrbitalsLookup().

utility::vector1< numeric::interpolation::spline::BicubicSpline > core::scoring::orbitals::OrbitalsLookup::DHO_Hpol_scOrbH_splines_

private

Referenced by OrbitalsLookup().

utility::vector1< numeric::interpolation::spline::BicubicSpline > core::scoring::orbitals::OrbitalsLookup::DOA_orb_orb_splines_

private

Referenced by OrbitalsLookup(), and OrbOrbDist_cosDOA_energy().

core::Size core::scoring::orbitals::OrbitalsLookup::number_elements_

private

number of elements in the KBP

Referenced by parse_files().

core::Size core::scoring::orbitals::OrbitalsLookup::number_stats_

private

number of statistics to put into matrix

Referenced by OrbitalsLookup(), and parse_files().

core::Real core::scoring::orbitals::OrbitalsLookup::scOrb_scHpol_weight_

mutableprivate

core::Real core::scoring::orbitals::OrbitalsLookup::scOrb_scOrb_weight_

mutableprivate

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

• symlinks/rosetta/src/core/scoring/orbitals/OrbitalsLookup.hh
• symlinks/rosetta/src/core/scoring/orbitals/OrbitalsLookup.cc