Gromacs
2026.0-dev-20241106-9ba7f4d
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#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"
Declares the geometry-related functionality.
Functions | |
static int | gmx::get_2log (int n) |
Returns the base-2 log of n.
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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... | |