/usr/include/gromacs/legacyheaders/types/nblist.h is in libgromacs-dev 5.1.2-1ubuntu1.
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* This file is part of the GROMACS molecular simulation package.
*
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* Copyright (c) 2001-2004, The GROMACS development team.
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#ifndef _nblist_h
#define _nblist_h
#ifdef __cplusplus
extern "C" {
#endif
typedef unsigned long t_excl;
/* The maximum charge group size because of minimum size of t_excl
* could be 32 bits.
*/
#define MAX_CHARGEGROUP_SIZE 32
/* The maximum charge group size for CG-CG nblists.
* The excl entry in t_nblist uses blocks of this size.
*/
#define MAX_CGCGSIZE 32
typedef struct
{
int igeometry; /* The type of list (atom, water, etc.) */
int ielec; /* Coulomb loop type index for kernels */
int ielecmod; /* Coulomb modifier (e.g. switch/shift) */
int ivdw; /* VdW loop type index for kernels */
int ivdwmod; /* VdW modifier (e.g. switch/shift) */
int type; /* Type of interaction, listed in
gmx_nblist_interaction_type */
int nri, maxnri; /* Current/max number of i particles */
int nrj, maxnrj; /* Current/max number of j particles */
int * iinr; /* The i-elements */
int * iinr_end; /* The end atom, only with enlistCG */
int * gid; /* Index in energy arrays */
int * shift; /* Shift vector index */
int * jindex; /* Index in jjnr */
int * jjnr; /* The j-atom list */
int * jjnr_end; /* The end atom, only with enltypeCG */
char * excl_fep; /* Exclusions for FEP with Verlet scheme */
t_excl * excl; /* Exclusions, only with enltypeCG */
/* We use separate pointers for kernels that compute both potential
* and force (vf suffix), only potential (v) or only force (f)
*/
void * kernelptr_vf;
void * kernelptr_v;
void * kernelptr_f;
/* Pad the list of neighbors for each i atom with "-1" entries up to the
* simd_padding_width, if it is larger than 0. This is necessary for many
* accelerated kernels using single-instruction multiple-data operations
* internally.
*/
int simd_padding_width;
} t_nblist;
/* For atom I = nblist->iinr[N] (0 <= N < nblist->nri) there can be
* several neighborlists (N's), for different energy groups (gid) and
* different shifts (shift).
* For corresponding J atoms for each list start at:
* nblist->jjnr[JI]
* with nblist->jindex[N] <= JI < nblist->jindex[N+1]
*
* enlist is of the form enlistUNIT1_UNIT2:
* UNIT ATOM: there is one atom: iinr[N] or jjnr[JI]
* UNIT SPC: there are 3 atoms: iinr[N],iinr[N]+1,iinr[N]+2, jjnr analog.
* UNIT TIP4P: there are 4 atoms: iinr[N],...,iinr[N]+3, jjnr analog.
* UNIT CG: there are N atoms: iinr[N],...,iinr_end[N]-1, jjnr analog.
*
* Clear?
*/
#ifdef __cplusplus
}
#endif
#endif
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