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gausstransform.h File Reference
#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/arrayref.h"
#include "gromacs/utility/classhelpers.h"
#include "gromacs/utility/real.h"
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Description

Declares Gaussian function evaluations on lattices and related functionality.

Author
Christian Blau blau@.nosp@m.kth..nosp@m.se

Classes

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 $A \frac{1}{\sigma^3 \sqrt(2^3\pi^3)} * \exp(-\frac{(x-x0)^2}{2 \sigma^2})$. More...
 

Functions

IntegerBox gmx::spreadRangeWithinLattice (const IVec &center, 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...