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8 * GROningen MAchine for Chemical Simulations
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30 * Getting the Right Output Means no Artefacts in Calculating Stuff
36 static char *SRCID_nsb_h
= "$Id$";
41 extern void calc_nsbshift(FILE *fp
,t_nsborder
*nsb
);
42 /* Calculates the shift and bshift variables */
44 extern void calc_nsb(FILE *fp
,t_block
*cgs
,int nprocs
,
45 t_nsborder
*nsb
,int nstDlb
);
46 /* Calculate which blocks of charge groups should be calculated,
47 * depending on processor number.
50 extern void print_nsb(FILE *fp
,char *title
,t_nsborder
*nsb
);
51 /* Print the values to file */
53 /*extern bool cg_avail(int icg,int jcg,t_nsborder *nsb);*/
54 /* Determine whether a charge group jcg is in the domain of icg:
55 * this is necessary for searching on a grid, to avoid double
56 * pairs of interactions.
59 /*extern int cg_index(int icg,t_nsborder *nsb);*/
60 /* Perform a modulo calculation giving the correct cg index */