Chemical Data Processing Library C++ API - Version 1.1.1
Public Member Functions | Static Public Attributes | List of all members
CDPL::GRAIL::GeneralizedBellAtomDensity Class Reference

GeneralizedBellAtomDensity. More...

#include <GeneralizedBellAtomDensity.hpp>

Public Member Functions

 GeneralizedBellAtomDensity (double probe_radius=DEF_PROBE_RADIUS, double rad_scaling_factor=DEF_RADIUS_SCALING_FACTOR)
 
double getProbeRadius () const
 
double getRadiusScalingFactor () const
 
double operator() (const Math::Vector3D &pos, const Math::Vector3D &atom_pos, const Chem::Atom &atom) const
 

Static Public Attributes

static constexpr double DEF_PROBE_RADIUS = 0.0
 
static constexpr double DEF_RADIUS_SCALING_FACTOR = 1.0
 

Detailed Description

GeneralizedBellAtomDensity.

Constructor & Destructor Documentation

◆ GeneralizedBellAtomDensity()

CDPL::GRAIL::GeneralizedBellAtomDensity::GeneralizedBellAtomDensity ( double  probe_radius = DEF_PROBE_RADIUS,
double  rad_scaling_factor = DEF_RADIUS_SCALING_FACTOR 
)
inline

Member Function Documentation

◆ getProbeRadius()

double CDPL::GRAIL::GeneralizedBellAtomDensity::getProbeRadius ( ) const

◆ getRadiusScalingFactor()

double CDPL::GRAIL::GeneralizedBellAtomDensity::getRadiusScalingFactor ( ) const

◆ operator()()

double CDPL::GRAIL::GeneralizedBellAtomDensity::operator() ( const Math::Vector3D pos,
const Math::Vector3D atom_pos,
const Chem::Atom atom 
) const

Member Data Documentation

◆ DEF_PROBE_RADIUS

constexpr double CDPL::GRAIL::GeneralizedBellAtomDensity::DEF_PROBE_RADIUS = 0.0
staticconstexpr

◆ DEF_RADIUS_SCALING_FACTOR

constexpr double CDPL::GRAIL::GeneralizedBellAtomDensity::DEF_RADIUS_SCALING_FACTOR = 1.0
staticconstexpr

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