nbnxm_geometry.h File Reference

#include "gromacs/math/vectypes.h"
#include "gromacs/nbnxm/nbnxm.h"
#include "gromacs/simd/simd.h"
#include "gromacs/utility/fatalerror.h"
#include "pairlist.h"

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Description

Declares the geometry-related functionality.

Author

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

Functions
static int	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 bool	Nbnxm::kernelTypeUsesSimplePairlist (const KernelType kernelType)
	Returns whether the pair-list corresponding to nb_kernel_type is simple.
static bool	Nbnxm::kernelTypeIsSimd (const KernelType kernelType)
	Returns whether a SIMD kernel is in use.
real	nbnxn_get_rlist_effective_inc (int jClusterSize, real atomDensity)
	Returns the effective list radius of the pair-list. More...
real	nbnxn_get_rlist_effective_inc (int clusterSize, const gmx::RVec &averageClusterBoundingBox)
	Returns the effective list radius of the pair-list. More...

Variables
static constexpr gmx::EnumerationArray < KernelType, int >	Nbnxm::IClusterSizePerKernelType
	The nbnxn i-cluster size in atoms for each nbnxn kernel type. More...
static constexpr gmx::EnumerationArray < KernelType, int >	Nbnxm::JClusterSizePerKernelType
	The nbnxn j-cluster size in atoms for each nbnxn kernel type. More...

Function Documentation

real nbnxn_get_rlist_effective_inc	(	int	jClusterSize,
		real	atomDensity
	)

Returns the effective list radius of the pair-list.

Due to the cluster size the effective pair-list is longer than that of a simple atom pair-list. This function gives the extra distance.

NOTE: If the i- and j-cluster sizes are identical and you know the physical dimensions of the clusters, use the next function for more accurate results

real nbnxn_get_rlist_effective_inc	(	int	clusterSize,
		const gmx::RVec &	averageClusterBoundingBox
	)

Returns the effective list radius of the pair-list.

Due to the cluster size the effective pair-list is longer than that of a simple atom pair-list. This function gives the extra distance.