nbnxm_geometry.h File Reference

#include <filesystem>
#include "gromacs/math/functions.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/simd/simd.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/real.h"
#include "nbnxm_enums.h"

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Description

Declares the geometry-related functionality.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Functions
static int	gmx::get_2log (int n)
	Returns the base-2 log of n. Generates a fatal error when n is not an integer power of 2.
static constexpr int	gmx::sc_iClusterSize (const NbnxmKernelType kernelType)
	The nbnxn i-cluster size in atoms for the given NBNxM kernel type.
static constexpr int	gmx::sc_jClusterSize (const NbnxmKernelType kernelType)
	The nbnxn j-cluster size in atoms for the given NBNxM kernel type. More...
static constexpr bool	gmx::kernelTypeIsSimd (const NbnxmKernelType kernelType)
	Returns whether a SIMD kernel is in use.
static constexpr bool	gmx::kernelTypeUsesSimplePairlist (const NbnxmKernelType kernelType)
	Returns whether the pair-list corresponding to nb_kernel_type is simple.
real	gmx::nbnxmPairlistVolumeRadiusIncrease (bool useGpu, real atomDensity)
	Returns the increase in pairlist radius when including volume of pairs beyond rlist. More...
real	gmx::nbnxn_get_rlist_effective_inc (int clusterSize, const RVec &averageClusterBoundingBox)
	Returns the effective list radius of the pair-list. More...