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33 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
44 /*****************************************************************************
46 * Block sorting on coordinates *
48 *****************************************************************************/
50 static rvec *make_xblock(t_block *block,rvec x[])
59 for (j=0; j<DIM; j++) xblock[i][j]=0.0;
60 for (j=block->index[i]; j<(int)(block->index[i+1]); j++)
61 for (k=0; k<DIM; k++) xblock[i][k]+=x[j][k];
62 n=block->index[i+1]-block->index[i];
63 for (k=0; k<DIM; k++) xblock[i][k]/=n;
68 static rvec *xblock; /* just global to bcomp1, used in qsort */
70 static int bomp1(const void *p1,const void *p2)
77 if (xblock[i1][i]<xblock[i2][i]) return -1;
78 else if (xblock[i1][i]>xblock[i2][i]) return 1;
82 void sort_xblock(t_block *block,rvec x[],int renum[])
88 xblock=make_xblock(block,x);
89 for (i=0; i<nr; i++) invnum[i]=i;
90 qsort((void *)invnum,nr,(size_t)sizeof(invnum[0]),bomp1);
91 for (i=0; i<nr; i++) renum[invnum[i]]=i;
96 /*****************************************************************************
100 *****************************************************************************/
102 static int bcomp2(const void *p1,const void *p2)
106 if ((((atom_id *)p1)[0])!=(((atom_id *)p2)[0]))
107 done=((((atom_id *)p1)[0])-(((atom_id *)p2)[0]));
109 done=((((atom_id *)p1)[1])-(((atom_id *)p2)[1]));
111 printf("bcomp2: [%d,%d] with [%d,%d] result %d\n",
112 ((atom_id *)p1)[0],((atom_id *)p1)[1],
113 ((atom_id *)p2)[0],((atom_id *)p2)[1],done);
118 void sort_bond_list(t_bond bonds[],int nr)
120 qsort((void *)bonds,nr,(size_t)sizeof(bonds[0]),bcomp2);