gausstransform.cpp File Reference

#include "gmxpre.h"
#include "gromacs/math/gausstransform.h"
#include <cmath>
#include <algorithm>
#include <array>
#include <iterator>
#include <memory>
#include <vector>
#include "gromacs/math/functions.h"
#include "gromacs/math/multidimarray.h"
#include "gromacs/math/units.h"
#include "gromacs/math/utilities.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdspan/extensions.h"
#include "gromacs/mdspan/extents.h"
#include "gromacs/mdspan/layouts.h"
#include "gromacs/mdspan/mdspan.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"

Include dependency graph for gausstransform.cpp:

Description

Implements Gaussian function evaluations on lattices and related functionality.

Author

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

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 &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...