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

BuriednessGridCalculator. More...

#include <BuriednessGridCalculator.hpp>

Public Types

typedef std::shared_ptr< BuriednessGridCalculatorSharedPointer
 

Public Member Functions

 BuriednessGridCalculator ()
 
 BuriednessGridCalculator (const BuriednessGridCalculator &calc)
 
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 grid calculation. More...
 
const Chem::Atom3DCoordinatesFunctiongetAtom3DCoordinatesFunction () const
 
void calculate (const Chem::AtomContainer &atoms, Grid::DSpatialGrid &grid)
 
BuriednessGridCalculatoroperator= (const BuriednessGridCalculator &calc)
 

Detailed Description

BuriednessGridCalculator.

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ BuriednessGridCalculator() [1/2]

CDPL::GRAIL::BuriednessGridCalculator::BuriednessGridCalculator ( )

◆ BuriednessGridCalculator() [2/2]

CDPL::GRAIL::BuriednessGridCalculator::BuriednessGridCalculator ( const BuriednessGridCalculator calc)

Member Function Documentation

◆ setProbeRadius()

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

◆ getProbeRadius()

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

◆ setMinVdWSurfaceDistance()

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

◆ getMinVdWSurfaceDistance()

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

◆ setNumTestRays()

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

◆ getNumTestRays()

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

◆ setAtom3DCoordinatesFunction()

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

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

Parameters
funcThe atom 3D-coordinates function.

◆ getAtom3DCoordinatesFunction()

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

◆ calculate()

void CDPL::GRAIL::BuriednessGridCalculator::calculate ( const Chem::AtomContainer atoms,
Grid::DSpatialGrid grid 
)

◆ operator=()

BuriednessGridCalculator& CDPL::GRAIL::BuriednessGridCalculator::operator= ( const BuriednessGridCalculator calc)

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