AtomDensityGridCalculator.
More...
#include <AtomDensityGridCalculator.hpp>
◆ SharedPointer
◆ DensityFunction
◆ DensityCombinationFunction
◆ AtomDensityGridCalculator() [1/4]
CDPL::GRAIL::AtomDensityGridCalculator::AtomDensityGridCalculator |
( |
| ) |
|
◆ AtomDensityGridCalculator() [2/4]
◆ AtomDensityGridCalculator() [3/4]
CDPL::GRAIL::AtomDensityGridCalculator::AtomDensityGridCalculator |
( |
const DensityFunction & |
func | ) |
|
◆ AtomDensityGridCalculator() [4/4]
◆ setDistanceCutoff()
void CDPL::GRAIL::AtomDensityGridCalculator::setDistanceCutoff |
( |
double |
dist | ) |
|
◆ getDistanceCutoff()
double CDPL::GRAIL::AtomDensityGridCalculator::getDistanceCutoff |
( |
| ) |
const |
◆ setDensityFunction()
void CDPL::GRAIL::AtomDensityGridCalculator::setDensityFunction |
( |
const DensityFunction & |
func | ) |
|
◆ getDensityFunction()
const DensityFunction& CDPL::GRAIL::AtomDensityGridCalculator::getDensityFunction |
( |
| ) |
const |
◆ setDensityCombinationFunction()
◆ getDensityCombinationFunction()
◆ setAtom3DCoordinatesFunction()
Specifies a function for the retrieval of atom 3D-coordinates for grid calculation.
- Parameters
-
func | The atom 3D-coordinates function. |
◆ getAtom3DCoordinatesFunction()
◆ calculate()
◆ operator=()
◆ DEF_DISTANCE_CUTOFF
constexpr double CDPL::GRAIL::AtomDensityGridCalculator::DEF_DISTANCE_CUTOFF = 4.5 |
|
staticconstexpr |
The documentation for this class was generated from the following file: