Gromacs  2023.1
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Classes | Functions
#include "gromacs/math/vectypes.h"

Description

This file makes declarations used for building the local topology.

Classes

class  gmx::ArrayRef< typename >
 STL-like interface to a C array of T (or part of a std container of T). More...
 

Functions

int dd_make_local_top (const gmx_domdec_t &dd, const gmx_domdec_zones_t &zones, int npbcdim, matrix box, rvec cellsize_min, const ivec npulse, t_forcerec *fr, gmx::ArrayRef< const gmx::RVec > coordinates, const gmx_mtop_t &top, gmx::ArrayRef< const int64_t > atomInfo, gmx_localtop_t *ltop)
 Generate the local topology and virtual site data. More...
 

Function Documentation

int dd_make_local_top ( const gmx_domdec_t &  dd,
const gmx_domdec_zones_t &  zones,
int  npbcdim,
matrix  box,
rvec  cellsize_min,
const ivec  npulse,
t_forcerec *  fr,
gmx::ArrayRef< const gmx::RVec coordinates,
const gmx_mtop_t &  top,
gmx::ArrayRef< const int64_t >  atomInfo,
gmx_localtop_t ltop 
)

Generate the local topology and virtual site data.

Returns
Total count of bonded interactions in the local topology on this domain