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

BuriednessScore. More...

#include <BuriednessScore.hpp>

Public Member Functions

 BuriednessScore (double probe_radius=DEF_PROBE_RADIUS, double min_vdw_surf_dist=DEF_MIN_VDW_SURFACE_DISTANCE, std::size_t num_test_rays=DEF_NUM_TEST_RAYS)
 
void setProbeRadius (double radius)
 
double getProbeRadius () const
 
void setMinVdWSurfaceDistance (double dist)
 
double getMinVdWSurfaceDistance () const
 
void setNumTestRays (std::size_t num_rays)
 
std::size_t getNumTestRays () const
 
void setAtom3DCoordinatesFunction (const Chem::Atom3DCoordinatesFunction &func)
 Specifies a function for the retrieval of atom 3D-coordinates for buriedness calculation. More...
 
const Chem::Atom3DCoordinatesFunctiongetAtom3DCoordinatesFunction () const
 
double operator() (const Math::Vector3D &pos, const Chem::AtomContainer &atoms)
 

Static Public Attributes

static constexpr double DEF_PROBE_RADIUS = 8.0
 
static constexpr double DEF_MIN_VDW_SURFACE_DISTANCE = 1.0
 
static constexpr std::size_t DEF_NUM_TEST_RAYS = 200
 

Detailed Description

BuriednessScore.

Constructor & Destructor Documentation

◆ BuriednessScore()

CDPL::GRAIL::BuriednessScore::BuriednessScore ( double  probe_radius = DEF_PROBE_RADIUS,
double  min_vdw_surf_dist = DEF_MIN_VDW_SURFACE_DISTANCE,
std::size_t  num_test_rays = DEF_NUM_TEST_RAYS 
)

Member Function Documentation

◆ setProbeRadius()

void CDPL::GRAIL::BuriednessScore::setProbeRadius ( double  radius)

◆ getProbeRadius()

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

◆ setMinVdWSurfaceDistance()

void CDPL::GRAIL::BuriednessScore::setMinVdWSurfaceDistance ( double  dist)

◆ getMinVdWSurfaceDistance()

double CDPL::GRAIL::BuriednessScore::getMinVdWSurfaceDistance ( ) const

◆ setNumTestRays()

void CDPL::GRAIL::BuriednessScore::setNumTestRays ( std::size_t  num_rays)

◆ getNumTestRays()

std::size_t CDPL::GRAIL::BuriednessScore::getNumTestRays ( ) const

◆ setAtom3DCoordinatesFunction()

void CDPL::GRAIL::BuriednessScore::setAtom3DCoordinatesFunction ( const Chem::Atom3DCoordinatesFunction func)

Specifies a function for the retrieval of atom 3D-coordinates for buriedness calculation.

Parameters
funcThe atom 3D-coordinates function.

◆ getAtom3DCoordinatesFunction()

const Chem::Atom3DCoordinatesFunction& CDPL::GRAIL::BuriednessScore::getAtom3DCoordinatesFunction ( ) const

◆ operator()()

double CDPL::GRAIL::BuriednessScore::operator() ( const Math::Vector3D pos,
const Chem::AtomContainer atoms 
)

Member Data Documentation

◆ DEF_PROBE_RADIUS

constexpr double CDPL::GRAIL::BuriednessScore::DEF_PROBE_RADIUS = 8.0
staticconstexpr

◆ DEF_MIN_VDW_SURFACE_DISTANCE

constexpr double CDPL::GRAIL::BuriednessScore::DEF_MIN_VDW_SURFACE_DISTANCE = 1.0
staticconstexpr

◆ DEF_NUM_TEST_RAYS

constexpr std::size_t CDPL::GRAIL::BuriednessScore::DEF_NUM_TEST_RAYS = 200
staticconstexpr

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