Rosetta 3.4
Public Types | Public Member Functions
core::scoring::orbitals::OrbitalsLookup Class Reference

#include <OrbitalsLookup.hh>

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List of all members.

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
< 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::chemical::orbitals::orbital_type_enum 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::chemical::orbitals::orbital_type_enum 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

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 
)

References parse_files().


Member Function Documentation

void core::scoring::orbitals::OrbitalsLookup::OrbHdist_cosAOH_energy ( const h_type  h_enum,
const core::chemical::orbitals::orbital_type_enum  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::OrbHdist_cosDHO_energy ( const h_type  h_enum,
const core::chemical::orbitals::orbital_type_enum  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
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

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