Gromacs  2022.2
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Functions | Variables
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"
+ Include dependency graph for nbnxm_geometry.h:
+ This graph shows which files directly or indirectly include this file:

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.