Gromacs
2024.5
|
#include <memory>
#include <vector>
#include "gromacs/math/multidimarray.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdspan/extensions.h"
#include "gromacs/mdspan/mdspan.h"
#include "gromacs/utility/real.h"
Declares Gaussian function evaluations on lattices and related functionality.
Classes | |
class | gmx::ArrayRef< typename > |
STL-like interface to a C array of T (or part of a std container of T). More... | |
class | gmx::GaussianOn1DLattice |
Provide result of Gaussian function evaluation on a one-dimensional lattice. More... | |
struct | gmx::GaussianSpreadKernelParameters |
Parameters for density spreading kernels. More... | |
struct | gmx::GaussianSpreadKernelParameters::Shape |
Shape parameters for Gaussian spreading kernels describe the kernel shape. More... | |
struct | gmx::GaussianSpreadKernelParameters::PositionAndAmplitude |
Parameters that describe the kernel position and amplitude. More... | |
class | gmx::GaussTransform3D |
Sums Gaussian values at three dimensional lattice coordinates. The Gaussian is defined as ![]() | |
class | gmx::IntegerBox |
A 3-orthotope over integer intervals. More... | |
class | gmx::OuterProductEvaluator |
Evaluate the outer product of two number ranges. Keeps the memory for the outer product allocated. More... | |
Functions | |
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... | |