Gromacs
2024.4
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#include "gmxpre.h"
#include "gromacs/math/gausstransform.h"
#include <cmath>
#include <algorithm>
#include <array>
#include "gromacs/math/functions.h"
#include "gromacs/math/multidimarray.h"
#include "gromacs/math/units.h"
#include "gromacs/math/utilities.h"
#include "gromacs/utility/basedefinitions.h"
Implements Gaussian function evaluations on lattices and related functionality.
Classes | |
class | gmx::GaussTransform3D::Impl |
Private implementation class for GaussTransform3D. More... | |
Functions | |
IVec | gmx::anonymous_namespace{gausstransform.cpp}::closestIntegerPoint (const RVec &coordinate) |
rounds real-valued coordinate to the closest integer values | |
IVec | gmx::anonymous_namespace{gausstransform.cpp}::rangeBeginWithinLattice (const IVec &index, const IVec &range) |
Substracts a range from a three-dimensional integer coordinate and ensures the resulting coordinate is within a lattice. More... | |
IVec | gmx::anonymous_namespace{gausstransform.cpp}::rangeEndWithinLattice (const IVec &index, const dynamicExtents3D &extents, const IVec &range) |
Adds a range from a three-dimensional integer coordinate and ensures the resulting coordinate is within a lattice. More... | |
IntegerBox | gmx::spreadRangeWithinLattice (const IVec ¢er, dynamicExtents3D extent, IVec range) |
Construct a box that holds all indices that are not more than a given range remote from center coordinates and still within a given lattice extent. More... | |