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Functions
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"
+ Include dependency graph for nbnxm_geometry.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...