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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

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 
)

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
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
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
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
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

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
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
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().


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