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40 #include "visibility.h"
52 /****************************************************
54 * U T I L I T I E S May be found in ns.c
56 ****************************************************/
59 void init_neighbor_list(FILE *log,t_forcerec *fr,int homenr);
61 * nn is the number of energy terms in the energy matrix
62 * (ngener*(ngener-1))/2
63 * start is the first atom on this processor
64 * homenr is the number of atoms on this processor
67 int calc_naaj(int icg,int cgtot);
68 /* Calculate the number of charge groups to interact with for icg */
70 /****************************************************
72 * N E I G H B O R S E A R C H I N G
74 * Calls either ns5_core (when grid selected in .mdp file)
75 * or ns_simple_core (when simple selected in .mdp file)
77 * Return total number of pairs searched
79 ****************************************************/
80 void init_ns(FILE *fplog,const t_commrec *cr,
81 gmx_ns_t *ns,t_forcerec *fr,
82 const gmx_mtop_t *mtop,
86 int search_neighbours(FILE *log,t_forcerec *fr,
91 t_nrnb *nrnb,t_mdatoms *md,
92 real *lambda,real *dvdlambda,
93 gmx_grppairener_t *grppener,
95 gmx_bool bDoLongRangeNS,
96 gmx_bool bPadListsForKernels);
99 /* Debugging routines from wnblist.c */
101 void dump_nblist(FILE *out,t_commrec *cr,t_forcerec *fr,int nDNL);
103 int read_nblist(FILE *in,FILE *out,int **mat,int natoms,gmx_bool bSymm);
104 /* Returns total number of neighbors. If bSymm the matrix is symmetrized. */
107 int natoms_beyond_ns_buffer(t_inputrec *ir,t_forcerec *fr,t_block *cgs,
108 matrix scale_tot,rvec *x);
109 /* Returns the number of atoms that moved beyond the ns buffer */