Chemical Data Processing Library C++ API - Version 1.1.1
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BuriednessGridCalculator. More...
#include <BuriednessGridCalculator.hpp>
Public Types | |
typedef std::shared_ptr< BuriednessGridCalculator > | SharedPointer |
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::Atom3DCoordinatesFunction & | getAtom3DCoordinatesFunction () const |
void | calculate (const Chem::AtomContainer &atoms, Grid::DSpatialGrid &grid) |
BuriednessGridCalculator & | operator= (const BuriednessGridCalculator &calc) |
typedef std::shared_ptr<BuriednessGridCalculator> CDPL::GRAIL::BuriednessGridCalculator::SharedPointer |
CDPL::GRAIL::BuriednessGridCalculator::BuriednessGridCalculator | ( | ) |
CDPL::GRAIL::BuriednessGridCalculator::BuriednessGridCalculator | ( | const BuriednessGridCalculator & | calc | ) |
void CDPL::GRAIL::BuriednessGridCalculator::setProbeRadius | ( | double | radius | ) |
double CDPL::GRAIL::BuriednessGridCalculator::getProbeRadius | ( | ) | const |
void CDPL::GRAIL::BuriednessGridCalculator::setMinVdWSurfaceDistance | ( | double | dist | ) |
double CDPL::GRAIL::BuriednessGridCalculator::getMinVdWSurfaceDistance | ( | ) | const |
void CDPL::GRAIL::BuriednessGridCalculator::setNumTestRays | ( | std::size_t | num_rays | ) |
std::size_t CDPL::GRAIL::BuriednessGridCalculator::getNumTestRays | ( | ) | const |
void CDPL::GRAIL::BuriednessGridCalculator::setAtom3DCoordinatesFunction | ( | const Chem::Atom3DCoordinatesFunction & | func | ) |
Specifies a function for the retrieval of atom 3D-coordinates for grid calculation.
func | The atom 3D-coordinates function. |
const Chem::Atom3DCoordinatesFunction& CDPL::GRAIL::BuriednessGridCalculator::getAtom3DCoordinatesFunction | ( | ) | const |
void CDPL::GRAIL::BuriednessGridCalculator::calculate | ( | const Chem::AtomContainer & | atoms, |
Grid::DSpatialGrid & | grid | ||
) |
BuriednessGridCalculator& CDPL::GRAIL::BuriednessGridCalculator::operator= | ( | const BuriednessGridCalculator & | calc | ) |