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

#include <OrbitalsLookup.hh>

Inheritance diagram for core::scoring::orbitals::OrbitalsLookup:
Inheritance graph
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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_
 

Member Enumeration Documentation

◆ h_type

enum core::scoring::orbitals::OrbitalsLookup::h_type
Enumerator
Hpol_scOrbH 
Haro_scOrbH 
Hpol_bbOrbH 

Constructor & Destructor Documentation

◆ OrbitalsLookup()

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_, 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_, number_stats_, parse_files(), and protocols::loops::start.

Member Function Documentation

◆ OrbHdist_cosAOH_energy()

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 ACO_AOH_orb_Hpol_splines_, AOH_Haro_scOrbH_splines_, AOH_Hpol_bbOrbH_splines_, AOH_Hpol_scOrbH_splines_, core::chemical::orbitals::C_pi_sp2, core::kinematics::distance(), protocols::buns::energy, Haro_scOrbH, Hpol_bbOrbH, and Hpol_scOrbH.

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

◆ OrbHdist_cosDHO_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, DHO_Haro_scOrbH_splines_, DHO_Hpol_bbOrbH_splines_, DHO_Hpol_scOrbH_splines_, core::kinematics::distance(), protocols::buns::energy, Haro_scOrbH, Hpol_bbOrbH, and Hpol_scOrbH.

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

◆ OrbOrbDist_cosAOD_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, core::kinematics::distance(), protocols::buns::energy, 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().

◆ OrbOrbDist_cosDOA_energy()

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, core::kinematics::distance(), DOA_orb_orb_splines_, protocols::buns::energy, 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().

◆ parse_files()

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 number_elements_, number_stats_, and core::scoring::pair.

Referenced by OrbitalsLookup().

Member Data Documentation

◆ ACO_AOH_orb_Hpol_splines_

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

Referenced by OrbHdist_cosAOH_energy(), and OrbitalsLookup().

◆ AOD_orb_orb_splines_

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

Referenced by OrbitalsLookup(), and OrbOrbDist_cosAOD_energy().

◆ AOH_Haro_scOrbH_splines_

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

Referenced by OrbHdist_cosAOH_energy(), and OrbitalsLookup().

◆ AOH_Hpol_bbOrbH_splines_

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

Referenced by OrbHdist_cosAOH_energy(), and OrbitalsLookup().

◆ AOH_Hpol_scOrbH_splines_

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

Referenced by OrbHdist_cosAOH_energy(), and OrbitalsLookup().

◆ DHO_Haro_scOrbH_splines_

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

Referenced by OrbHdist_cosDHO_energy(), and OrbitalsLookup().

◆ DHO_Hpol_bbOrbH_splines_

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

Referenced by OrbHdist_cosDHO_energy(), and OrbitalsLookup().

◆ DHO_Hpol_scOrbH_splines_

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

Referenced by OrbHdist_cosDHO_energy(), and OrbitalsLookup().

◆ DOA_orb_orb_splines_

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

Referenced by OrbitalsLookup(), and OrbOrbDist_cosDOA_energy().

◆ number_elements_

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

number of elements in the KBP

Referenced by parse_files().

◆ number_stats_

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

number of statistics to put into matrix

Referenced by OrbitalsLookup(), and parse_files().

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