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tjod |
3 |
#define EXTERN extern |
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#include "pcwin.h" |
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#include "pcmod.h" |
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#include "rings.h" |
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| 8 |
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int isbond(int, int); |
| 9 |
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int is_ring31(int); |
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int is_ring41(int); |
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int is_ring42(int,int); |
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int is_ring43(int, int, int); |
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int is_ring44(int *); |
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int is_ring51(int); |
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int is_ring52(int, int); |
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int is_ring53(int, int, int); |
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int is_ring54(int, int, int, int); |
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int is_ring55(int *); |
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int is_ring61(int); |
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int is_ring62(int, int); |
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int is_ring63(int,int,int); |
| 22 |
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int is_ring66(int *); |
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gilbertke |
102 |
int is_cyclo5(int, int *); |
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tjod |
3 |
void ksort(int, int *); |
| 25 |
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void message_alert(char *, char *); |
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int is_cyclo6(int, int *); |
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gilbertke |
102 |
int find_rsize(int, int); |
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void get_rsize(int,int,int,int *); |
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int aromatic_5(int *); |
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int aromatic_6(int *); |
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tjod |
3 |
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| 32 |
gilbertke |
102 |
/* --------------------------------------------------------- */ |
| 33 |
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// iatom is atom number to search on |
| 34 |
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// isize = ring size |
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// num = number of ring if more than one ring containing atom iatom |
| 36 |
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// array = array of ring atoms |
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// |
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void get_rsize(int iatom, int isize, int num, int *array) |
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{ |
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int i, j, k, icount; |
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icount = -1; |
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| 43 |
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if (isize == 3) |
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{ |
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for (i=0; i < rings.nring3; i++) |
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{ |
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for (j=0; j < 3; j++) |
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{ |
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if (iatom == rings.r13[i][j]) |
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icount++; |
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if (icount == num) |
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{ |
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for (k=0; k < isize; k++) |
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array[k] = rings.r13[i][k]; |
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return; |
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} |
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} |
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} |
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} else if (isize == 4) |
| 60 |
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{ |
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for (i=0; i < rings.nring4; i++) |
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{ |
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for (j=0; j < 4; j++) |
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{ |
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if (iatom == rings.r14[i][j]) |
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icount++; |
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if (icount == num) |
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{ |
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for (k=0; k < isize; k++) |
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array[k] = rings.r14[i][k]; |
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return; |
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} |
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} |
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} |
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} else if (isize == 5) |
| 76 |
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{ |
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for (i=0; i < rings.nring5; i++) |
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{ |
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for (j=0; j < 5; j++) |
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{ |
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if (iatom == rings.r15[i][j]) |
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icount++; |
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if (icount == num) |
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{ |
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for (k=0; k < isize; k++) |
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array[k] = rings.r15[i][k]; |
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return; |
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} |
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} |
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} |
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} else if (isize == 6) |
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{ |
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for (i=0; i < rings.nring6; i++) |
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{ |
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for (j=0; j < 6; j++) |
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{ |
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if (iatom == rings.r16[i][j]) |
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icount++; |
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if (icount == num) |
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{ |
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for (k=0; k < isize; k++) |
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array[k] = rings.r16[i][k]; |
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return; |
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} |
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} |
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} |
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} |
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} |
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/* --------------------------------------------------------- */ |
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int find_rsize(int isize,int iatom) |
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{ |
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int i, j, icount; |
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icount = 0; |
| 115 |
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if (isize == 3) |
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{ |
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for (i=0; i < rings.nring3; i++) |
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{ |
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for(j=0; j < 3; j++) |
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{ |
| 121 |
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if (rings.r13[i][j] == iatom) |
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icount++; |
| 123 |
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} |
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} |
| 125 |
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return(icount); |
| 126 |
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}else if (isize == 4) |
| 127 |
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{ |
| 128 |
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for (i=0; i < rings.nring4; i++) |
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{ |
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for(j=0; j < 4; j++) |
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{ |
| 132 |
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if (rings.r14[i][j] == iatom) |
| 133 |
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icount++; |
| 134 |
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} |
| 135 |
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} |
| 136 |
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return(icount); |
| 137 |
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}else if (isize == 5) |
| 138 |
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{ |
| 139 |
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for (i=0; i < rings.nring5; i++) |
| 140 |
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{ |
| 141 |
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for(j=0; j < 5; j++) |
| 142 |
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{ |
| 143 |
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if (rings.r15[i][j] == iatom) |
| 144 |
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icount++; |
| 145 |
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} |
| 146 |
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} |
| 147 |
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return(icount); |
| 148 |
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}else if (isize == 6) |
| 149 |
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{ |
| 150 |
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for (i=0; i < rings.nring6; i++) |
| 151 |
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{ |
| 152 |
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for(j=0; j < 6; j++) |
| 153 |
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{ |
| 154 |
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if (rings.r16[i][j] == iatom) |
| 155 |
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icount++; |
| 156 |
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} |
| 157 |
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} |
| 158 |
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return(icount); |
| 159 |
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} |
| 160 |
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return(icount); |
| 161 |
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} |
| 162 |
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// ======================= |
| 163 |
tjod |
3 |
int is_ring31(int ia) |
| 164 |
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{ |
| 165 |
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int i,j; |
| 166 |
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| 167 |
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for (i=0; i < rings.nring3; i++) |
| 168 |
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{ |
| 169 |
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for (j=0; j < 3; j++) |
| 170 |
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{ |
| 171 |
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if (ia == rings.r13[i][j]) |
| 172 |
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{ |
| 173 |
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return(TRUE); |
| 174 |
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} |
| 175 |
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} |
| 176 |
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} |
| 177 |
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return FALSE; |
| 178 |
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} |
| 179 |
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/* ============================ */ |
| 180 |
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int is_ring41(int ia) |
| 181 |
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{ |
| 182 |
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int i,j, found; |
| 183 |
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| 184 |
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found = FALSE; |
| 185 |
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for (i=0; i < rings.nring4; i++) |
| 186 |
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{ |
| 187 |
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for (j=0; j < 4; j++) |
| 188 |
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{ |
| 189 |
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if (ia == rings.r14[i][j]) |
| 190 |
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{ |
| 191 |
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found = TRUE; |
| 192 |
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return (found); |
| 193 |
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} |
| 194 |
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} |
| 195 |
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} |
| 196 |
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return (found); |
| 197 |
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} |
| 198 |
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/* -------------------------------------------------------- */ |
| 199 |
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int is_ring42(int ia, int ib) |
| 200 |
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{ |
| 201 |
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int i,j, k, itmp, jtmp; |
| 202 |
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if (ia < ib ) |
| 203 |
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{ |
| 204 |
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itmp = ia; |
| 205 |
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jtmp = ib; |
| 206 |
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}else |
| 207 |
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{ |
| 208 |
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itmp = ib; |
| 209 |
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jtmp = ia; |
| 210 |
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} |
| 211 |
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for (i=0; i < rings.nring4; i++) |
| 212 |
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{ |
| 213 |
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for (j = 0; j < 3; j++) |
| 214 |
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{ |
| 215 |
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if ( itmp == rings.r14[i][j]) |
| 216 |
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{ |
| 217 |
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for (k=j+1; k < 4; k++) |
| 218 |
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{ |
| 219 |
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if (jtmp == rings.r14[i][k]) |
| 220 |
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return(TRUE); |
| 221 |
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} |
| 222 |
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} |
| 223 |
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} |
| 224 |
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} |
| 225 |
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return(FALSE); |
| 226 |
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} |
| 227 |
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/* -------------------------------------------------------- */ |
| 228 |
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int is_ring43(int ia, int ib, int ic) |
| 229 |
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{ |
| 230 |
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int i, found; |
| 231 |
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int array[5]; |
| 232 |
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| 233 |
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found = FALSE; |
| 234 |
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array[0] = ia; |
| 235 |
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array[1] = ib; |
| 236 |
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array[2] = ic; |
| 237 |
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ksort(3,array); |
| 238 |
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for (i=0; i < rings.nring4; i++) |
| 239 |
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{ |
| 240 |
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if ( array[0] == rings.r14[i][0] && rings.r14[i][1] == array[1] && rings.r14[i][2] == array[2]) |
| 241 |
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{ |
| 242 |
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found = TRUE; |
| 243 |
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return(found); |
| 244 |
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} |
| 245 |
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if ( rings.r14[i][0] == array[0] && rings.r14[i][1] == array[1] && rings.r14[i][3] == array[2]) |
| 246 |
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{ |
| 247 |
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found = TRUE; |
| 248 |
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return(found); |
| 249 |
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} |
| 250 |
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if ( rings.r14[i][0] == array[0] && rings.r14[i][2] == array[1] && rings.r14[i][3] == array[2]) |
| 251 |
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{ |
| 252 |
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found = TRUE; |
| 253 |
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return(found); |
| 254 |
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} |
| 255 |
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if ( rings.r14[i][1] == array[0] && rings.r14[i][2] == array[1] && rings.r14[i][3] == array[2]) |
| 256 |
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{ |
| 257 |
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found = TRUE; |
| 258 |
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return(found); |
| 259 |
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} |
| 260 |
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} |
| 261 |
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return(found); |
| 262 |
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} |
| 263 |
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/* -------------------------------------------------------- */ |
| 264 |
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int is_ring44(int *array) |
| 265 |
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{ |
| 266 |
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int i; |
| 267 |
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for (i=0; i < rings.nring4; i++) |
| 268 |
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{ |
| 269 |
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if (array[0] == rings.r14[i][0] && array[1] == rings.r14[i][1] && |
| 270 |
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array[2] == rings.r14[i][2] && array[3] == rings.r14[i][3]) |
| 271 |
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return(TRUE); |
| 272 |
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} |
| 273 |
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return FALSE; |
| 274 |
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} |
| 275 |
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/* -------------------------------------------------------- */ |
| 276 |
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int is_ring51(int ia) |
| 277 |
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{ |
| 278 |
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int i,j; |
| 279 |
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| 280 |
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for(i=0; i < rings.nring5; i++) |
| 281 |
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{ |
| 282 |
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for (j=0; j < 5; j++) |
| 283 |
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{ |
| 284 |
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if (rings.r15[i][j] == ia) |
| 285 |
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{ |
| 286 |
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return(TRUE); |
| 287 |
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} |
| 288 |
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} |
| 289 |
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} |
| 290 |
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return(FALSE); |
| 291 |
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} |
| 292 |
gilbertke |
102 |
// ====================================== |
| 293 |
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int is_cyclo5(int ia, int *array) |
| 294 |
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{ |
| 295 |
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int i,j; |
| 296 |
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| 297 |
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for(i=0; i < rings.nring5; i++) |
| 298 |
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{ |
| 299 |
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for (j=0; j < 5; j++) |
| 300 |
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{ |
| 301 |
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if (rings.r15[i][j] == ia) |
| 302 |
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{ |
| 303 |
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array[0] = rings.r15[i][0]; |
| 304 |
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array[1] = rings.r15[i][1]; |
| 305 |
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array[2] = rings.r15[i][2]; |
| 306 |
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array[3] = rings.r15[i][3]; |
| 307 |
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array[4] = rings.r15[i][4]; |
| 308 |
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return(TRUE); |
| 309 |
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} |
| 310 |
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} |
| 311 |
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} |
| 312 |
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return(FALSE); |
| 313 |
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} |
| 314 |
tjod |
3 |
/* -------------------------------------------------------- */ |
| 315 |
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int is_ring52(int ia, int ib) |
| 316 |
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{ |
| 317 |
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int i, j,k, itmp, jtmp; |
| 318 |
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if (ia < ib) |
| 319 |
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{ |
| 320 |
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itmp = ia; |
| 321 |
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jtmp = ib; |
| 322 |
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}else |
| 323 |
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{ |
| 324 |
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itmp = ib; |
| 325 |
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jtmp = ia; |
| 326 |
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} |
| 327 |
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for (i=0; i < rings.nring5; i++) |
| 328 |
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{ |
| 329 |
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for (j=0; j < 4; j++) |
| 330 |
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{ |
| 331 |
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if (itmp == rings.r15[i][j]) |
| 332 |
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{ |
| 333 |
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for (k=j+1; k < 5; k++) |
| 334 |
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{ |
| 335 |
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if (jtmp == rings.r15[i][k]) |
| 336 |
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return(TRUE); |
| 337 |
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} |
| 338 |
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} |
| 339 |
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} |
| 340 |
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} |
| 341 |
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return(FALSE); |
| 342 |
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} |
| 343 |
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/* -------------------------------------------------------- */ |
| 344 |
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int is_ring53(int ia, int ib, int ic) |
| 345 |
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{ |
| 346 |
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int i, j,k,l; |
| 347 |
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int array[5]; |
| 348 |
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| 349 |
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array[0] = ia; |
| 350 |
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array[1] = ib; |
| 351 |
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array[2] = ic; |
| 352 |
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ksort(3,array); |
| 353 |
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for (i=0; i < rings.nring5; i++) |
| 354 |
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{ |
| 355 |
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for (j=0; j < 3; j++) |
| 356 |
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{ |
| 357 |
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if (array[0] == rings.r15[i][j]) |
| 358 |
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{ |
| 359 |
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for (k=j+1; k < 4; k++) |
| 360 |
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{ |
| 361 |
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if (array[1] == rings.r15[i][k]) |
| 362 |
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{ |
| 363 |
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for (l=j+1; l < 5; l++) |
| 364 |
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{ |
| 365 |
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if (array[2] == rings.r15[i][l]) |
| 366 |
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return(TRUE); |
| 367 |
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} |
| 368 |
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} |
| 369 |
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} |
| 370 |
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} |
| 371 |
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} |
| 372 |
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} |
| 373 |
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return(FALSE); |
| 374 |
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} |
| 375 |
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/* -------------------------------------------------------- */ |
| 376 |
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int is_ring54(int ia, int ib, int ic, int id) |
| 377 |
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{ |
| 378 |
|
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int i; |
| 379 |
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int array[5]; |
| 380 |
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array[0] = ia; |
| 381 |
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array[1] = ib; |
| 382 |
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array[2] = ic; |
| 383 |
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array[3] = id; |
| 384 |
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ksort(4,array); |
| 385 |
|
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for (i=0; i < rings.nring5; i++) |
| 386 |
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{ |
| 387 |
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if (array[0] == rings.r15[i][0]) |
| 388 |
|
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{ |
| 389 |
|
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if (array[1] == rings.r15[i][1]) |
| 390 |
|
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{ |
| 391 |
|
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if (array[2] == rings.r15[i][2]) |
| 392 |
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{ |
| 393 |
|
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if (array[3] == rings.r15[i][3]) |
| 394 |
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return(TRUE); |
| 395 |
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else if (array[3] == rings.r15[i][4]) |
| 396 |
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return(TRUE); |
| 397 |
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else |
| 398 |
|
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return(FALSE); |
| 399 |
|
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} else if (array[2] == rings.r15[i][3] && array[3] == rings.r15[i][4]) |
| 400 |
|
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return(TRUE); |
| 401 |
|
|
} else if (array[1] == rings.r15[i][2] && |
| 402 |
|
|
array[2] == rings.r15[i][3] && array[3] == rings.r15[i][4]) |
| 403 |
|
|
return(TRUE); |
| 404 |
|
|
|
| 405 |
|
|
} else if (array[0] == rings.r15[i][1] && array[1] == rings.r15[i][2] && |
| 406 |
|
|
array[2] == rings.r15[i][3] && array[3] == rings.r15[i][4]) |
| 407 |
|
|
return(TRUE); |
| 408 |
|
|
} |
| 409 |
|
|
return (FALSE); |
| 410 |
|
|
} |
| 411 |
|
|
/* -------------------------------------------------------- */ |
| 412 |
|
|
int is_ring55(int *array) |
| 413 |
|
|
{ |
| 414 |
|
|
int i; |
| 415 |
|
|
for(i=0; i < rings.nring5; i++) |
| 416 |
|
|
{ |
| 417 |
|
|
if ( array[0] == rings.r15[i][0] && array[1] == rings.r15[i][1] && array[2] == rings.r15[i][2] && |
| 418 |
|
|
array[3] == rings.r15[i][3] && array[4] == rings.r15[i][4]) |
| 419 |
|
|
return(TRUE); |
| 420 |
|
|
} |
| 421 |
|
|
return (FALSE); |
| 422 |
|
|
} |
| 423 |
|
|
/* -------------------------------------------------------- */ |
| 424 |
|
|
int is_ring61(int ia) |
| 425 |
|
|
{ |
| 426 |
|
|
int i, j; |
| 427 |
|
|
for(i=0; i < rings.nring6; i++) |
| 428 |
|
|
{ |
| 429 |
|
|
for(j=0; j < 6; j++) |
| 430 |
|
|
{ |
| 431 |
|
|
if (ia == rings.r16[i][j]) |
| 432 |
|
|
return (TRUE); |
| 433 |
|
|
} |
| 434 |
|
|
} |
| 435 |
|
|
return (FALSE); |
| 436 |
|
|
} |
| 437 |
|
|
/* -------------------------------------------------------- */ |
| 438 |
|
|
int is_ring62(int ia, int ib) |
| 439 |
|
|
{ |
| 440 |
|
|
int i, j,k, itmp, jtmp; |
| 441 |
|
|
if (ia < ib) |
| 442 |
|
|
{ |
| 443 |
|
|
itmp = ia; |
| 444 |
|
|
jtmp = ib; |
| 445 |
|
|
}else |
| 446 |
|
|
{ |
| 447 |
|
|
itmp = ib; |
| 448 |
|
|
jtmp = ia; |
| 449 |
|
|
} |
| 450 |
|
|
for (i=0; i < rings.nring6; i++) |
| 451 |
|
|
{ |
| 452 |
|
|
for (j=0; j < 5; j++) |
| 453 |
|
|
{ |
| 454 |
|
|
if (itmp == rings.r16[i][j]) |
| 455 |
|
|
{ |
| 456 |
|
|
for (k=j+1; k < 6; k++) |
| 457 |
|
|
{ |
| 458 |
|
|
if (jtmp == rings.r16[i][k]) |
| 459 |
|
|
return(TRUE); |
| 460 |
|
|
} |
| 461 |
|
|
} |
| 462 |
|
|
} |
| 463 |
|
|
} |
| 464 |
|
|
return(FALSE); |
| 465 |
|
|
} |
| 466 |
|
|
/* -------------------------------------------------------- */ |
| 467 |
|
|
int is_ring63(int ia, int ib, int ic) |
| 468 |
|
|
{ |
| 469 |
|
|
int i, j, k, l; |
| 470 |
|
|
int array[5]; |
| 471 |
|
|
|
| 472 |
|
|
array[0] = ia; |
| 473 |
|
|
array[1] = ib; |
| 474 |
|
|
array[2] = ic; |
| 475 |
|
|
ksort(3,array); |
| 476 |
|
|
for (i=0; i < rings.nring6; i++) |
| 477 |
|
|
{ |
| 478 |
|
|
for (j=0; j < 4; j++) |
| 479 |
|
|
{ |
| 480 |
|
|
if (array[0] == rings.r16[i][j]) |
| 481 |
|
|
{ |
| 482 |
|
|
for (k=j+1; k < 5; k++) |
| 483 |
|
|
{ |
| 484 |
|
|
if (array[1] == rings.r16[i][k]) |
| 485 |
|
|
{ |
| 486 |
|
|
for (l=k+1; l < 6; l++) |
| 487 |
|
|
{ |
| 488 |
|
|
if (array[2] == rings.r16[i][l]) |
| 489 |
|
|
return(TRUE); |
| 490 |
|
|
} |
| 491 |
|
|
} |
| 492 |
|
|
} |
| 493 |
|
|
} |
| 494 |
|
|
} |
| 495 |
|
|
} |
| 496 |
|
|
return(FALSE); |
| 497 |
|
|
} |
| 498 |
|
|
/* -------------------------------------------------------- */ |
| 499 |
|
|
int is_ring66(int *array) |
| 500 |
|
|
{ |
| 501 |
|
|
int i; |
| 502 |
|
|
for(i=0; i < rings.nring6; i++) |
| 503 |
|
|
{ |
| 504 |
|
|
if ( array[0] == rings.r16[i][0] && array[1] == rings.r16[i][1] && array[2] == rings.r16[i][2] && |
| 505 |
|
|
array[3] == rings.r16[i][3] && array[4] == rings.r16[i][4] && array[5] == rings.r16[i][5]) |
| 506 |
|
|
return(TRUE); |
| 507 |
|
|
} |
| 508 |
|
|
return (FALSE); |
| 509 |
|
|
} |
| 510 |
|
|
/* -------------------------------------------------------- */ |
| 511 |
|
|
void get_rings() |
| 512 |
|
|
{ |
| 513 |
gilbertke |
102 |
int i,j, add_ring, k, l, m, n,ij,isix; |
| 514 |
|
|
int jatm,katm,latm,matm,xatm; |
| 515 |
tjod |
3 |
int array[6]; |
| 516 |
gilbertke |
102 |
long int aromatic_mask; |
| 517 |
tjod |
3 |
|
| 518 |
|
|
rings.nring3 = 0; |
| 519 |
|
|
rings.nring4 = 0; |
| 520 |
|
|
rings.nring5 = 0; |
| 521 |
|
|
rings.nring6 = 0; |
| 522 |
gilbertke |
102 |
aromatic_mask = (1L << AROMATIC_MASK); |
| 523 |
tjod |
3 |
|
| 524 |
|
|
// get three membered rings |
| 525 |
gilbertke |
102 |
for (i=1; i <= natom; i++) |
| 526 |
|
|
{ |
| 527 |
|
|
for (j=0; j < MAXIAT; j++) |
| 528 |
|
|
{ |
| 529 |
|
|
if (atom[i].iat[j] != 0) |
| 530 |
|
|
{ |
| 531 |
|
|
jatm = atom[i].iat[j]; |
| 532 |
|
|
for (k=0; k < MAXIAT; k++) |
| 533 |
|
|
{ |
| 534 |
|
|
if (atom[jatm].iat[k] != 0 && atom[jatm].iat[k] != i) |
| 535 |
|
|
{ |
| 536 |
|
|
if (isbond(i,atom[jatm].iat[k])) |
| 537 |
|
|
{ |
| 538 |
|
|
array[0] = i; |
| 539 |
|
|
array[1] = jatm; |
| 540 |
|
|
array[2] = atom[jatm].iat[k]; |
| 541 |
|
|
ksort(3,array); |
| 542 |
|
|
add_ring = TRUE; |
| 543 |
|
|
for (j = 0; j < rings.nring3; j++) |
| 544 |
|
|
{ |
| 545 |
|
|
if (array[0] == rings.r13[j][0] && array[1] == rings.r13[j][1] |
| 546 |
|
|
&& array[2] == rings.r13[j][2]) |
| 547 |
|
|
{ |
| 548 |
|
|
add_ring = FALSE; |
| 549 |
|
|
break; |
| 550 |
|
|
} |
| 551 |
|
|
} |
| 552 |
|
|
if (add_ring == TRUE) |
| 553 |
|
|
{ |
| 554 |
|
|
rings.r13[rings.nring3][0] = array[0]; |
| 555 |
|
|
rings.r13[rings.nring3][1] = array[1]; |
| 556 |
|
|
rings.r13[rings.nring3][2] = array[2]; |
| 557 |
|
|
rings.nring3++; |
| 558 |
|
|
if (rings.nring3 >= MAXATOM/3) |
| 559 |
|
|
message_alert("Error. Too many 3 membered rings!","ERROR"); |
| 560 |
|
|
} |
| 561 |
|
|
} |
| 562 |
|
|
} |
| 563 |
|
|
} |
| 564 |
|
|
} |
| 565 |
|
|
} |
| 566 |
|
|
} |
| 567 |
tjod |
3 |
// get four membered rings |
| 568 |
|
|
for(i=1; i <= natom; i++) |
| 569 |
|
|
{ |
| 570 |
|
|
for(j=0; j < MAXIAT; j++) |
| 571 |
|
|
{ |
| 572 |
gilbertke |
102 |
if (atom[i].iat[j] != 0) |
| 573 |
tjod |
3 |
{ |
| 574 |
|
|
jatm = atom[i].iat[j]; |
| 575 |
|
|
for (k=0; k < MAXIAT; k++) |
| 576 |
|
|
{ |
| 577 |
gilbertke |
102 |
if (atom[jatm].iat[k] != 0 && atom[jatm].iat[k] != i) |
| 578 |
tjod |
3 |
{ |
| 579 |
|
|
katm = atom[jatm].iat[k]; |
| 580 |
|
|
if (!(isbond(katm,i))) |
| 581 |
|
|
{ |
| 582 |
|
|
for(l=0; l < MAXIAT; l++) |
| 583 |
|
|
{ |
| 584 |
gilbertke |
102 |
if (atom[katm].iat[l] != 0 && atom[katm].iat[l] != jatm) |
| 585 |
tjod |
3 |
{ |
| 586 |
|
|
if (isbond(i,atom[katm].iat[l]) ) |
| 587 |
|
|
{ |
| 588 |
|
|
array[0] = i; |
| 589 |
|
|
array[1] = jatm; |
| 590 |
|
|
array[2] = katm; |
| 591 |
|
|
array[3] = atom[katm].iat[l]; |
| 592 |
|
|
ksort(4, array); |
| 593 |
|
|
if ( is_ring44(array) == FALSE ) |
| 594 |
|
|
{ |
| 595 |
|
|
rings.r14[rings.nring4][0] = array[0]; |
| 596 |
|
|
rings.r14[rings.nring4][1] = array[1]; |
| 597 |
|
|
rings.r14[rings.nring4][2] = array[2]; |
| 598 |
|
|
rings.r14[rings.nring4][3] = array[3]; |
| 599 |
|
|
rings.nring4++; |
| 600 |
gilbertke |
102 |
if (rings.nring4 >= MAXATOM/4) |
| 601 |
|
|
message_alert("Error. Too many 4 membered rings!","ERROR"); |
| 602 |
tjod |
3 |
} |
| 603 |
|
|
} |
| 604 |
|
|
} |
| 605 |
|
|
} |
| 606 |
|
|
} |
| 607 |
|
|
} |
| 608 |
|
|
} |
| 609 |
|
|
} |
| 610 |
|
|
} |
| 611 |
|
|
} |
| 612 |
gilbertke |
102 |
// get five membered rings i-jatm-katm-latm- |
| 613 |
|
|
for(i=1; i <= natom; i++) |
| 614 |
tjod |
3 |
{ |
| 615 |
gilbertke |
102 |
for(j=0; j < MAXIAT; j++) |
| 616 |
|
|
{ |
| 617 |
|
|
if (atom[i].iat[j] != 0) |
| 618 |
|
|
{ |
| 619 |
|
|
jatm = atom[i].iat[j]; |
| 620 |
|
|
for (k=0; k < MAXIAT; k++) |
| 621 |
|
|
{ |
| 622 |
|
|
if (atom[jatm].iat[k] != 0 && atom[jatm].iat[k] != i) |
| 623 |
|
|
{ |
| 624 |
|
|
katm = atom[jatm].iat[k]; |
| 625 |
|
|
if (!(isbond(katm,i))) |
| 626 |
|
|
{ |
| 627 |
|
|
for(l=0; l < MAXIAT; l++) |
| 628 |
|
|
{ |
| 629 |
|
|
if (atom[katm].iat[l] != 0 && atom[katm].iat[l] != jatm) |
| 630 |
|
|
{ |
| 631 |
|
|
latm = atom[katm].iat[l]; |
| 632 |
|
|
for (m=0; m < MAXIAT; m++) |
| 633 |
|
|
{ |
| 634 |
|
|
if (atom[latm].iat[m] != 0 && atom[latm].iat[m] != katm && atom[latm].iat[m] != jatm) |
| 635 |
|
|
{ |
| 636 |
|
|
if (isbond(i,atom[latm].iat[m])) |
| 637 |
|
|
{ |
| 638 |
|
|
array[0] = i; |
| 639 |
|
|
array[1] = jatm; |
| 640 |
|
|
array[2] = katm; |
| 641 |
|
|
array[3] = latm; |
| 642 |
|
|
array[4] = atom[latm].iat[m]; |
| 643 |
|
|
ksort(5,array); |
| 644 |
|
|
if (is_ring55(array) == FALSE) |
| 645 |
|
|
{ |
| 646 |
|
|
rings.r15[rings.nring5][0] = array[0]; |
| 647 |
|
|
rings.r15[rings.nring5][1] = array[1]; |
| 648 |
|
|
rings.r15[rings.nring5][2] = array[2]; |
| 649 |
|
|
rings.r15[rings.nring5][3] = array[3]; |
| 650 |
|
|
rings.r15[rings.nring5][4] = array[4]; |
| 651 |
|
|
rings.nring5++; |
| 652 |
|
|
if (rings.nring5 >= MAXATOM/5) |
| 653 |
|
|
message_alert("Error. Too many 5 membered rings!","ERROR"); |
| 654 |
|
|
isix = aromatic_5(array); |
| 655 |
|
|
if (isix == TRUE) |
| 656 |
|
|
{ |
| 657 |
|
|
for (ij = 0; ij < 5; ij++) |
| 658 |
|
|
atom[array[ij]].flags |= aromatic_mask; |
| 659 |
|
|
} |
| 660 |
|
|
} |
| 661 |
|
|
} |
| 662 |
|
|
} |
| 663 |
|
|
} |
| 664 |
|
|
} |
| 665 |
|
|
} |
| 666 |
|
|
} |
| 667 |
|
|
} |
| 668 |
|
|
} |
| 669 |
|
|
} |
| 670 |
|
|
} |
| 671 |
tjod |
3 |
} |
| 672 |
|
|
// get six membered rings |
| 673 |
gilbertke |
102 |
for(i=1; i <= natom; i++) |
| 674 |
tjod |
3 |
{ |
| 675 |
gilbertke |
102 |
for(j=0; j < MAXIAT; j++) |
| 676 |
tjod |
3 |
{ |
| 677 |
gilbertke |
102 |
if (atom[i].iat[j] != 0) |
| 678 |
tjod |
3 |
{ |
| 679 |
gilbertke |
102 |
jatm = atom[i].iat[j]; |
| 680 |
|
|
for (k=0; k < MAXIAT; k++) |
| 681 |
|
|
{ |
| 682 |
|
|
if (atom[jatm].iat[k] != 0 && atom[jatm].iat[k] != i) |
| 683 |
|
|
{ |
| 684 |
|
|
katm = atom[jatm].iat[k]; |
| 685 |
|
|
if (!(isbond(katm,i))) |
| 686 |
|
|
{ |
| 687 |
|
|
for(l=0; l < MAXIAT; l++) |
| 688 |
|
|
{ |
| 689 |
|
|
if (atom[katm].iat[l] != 0 && atom[katm].iat[l] != jatm) |
| 690 |
|
|
{ |
| 691 |
|
|
latm = atom[katm].iat[l]; |
| 692 |
|
|
for (m=0; m < MAXIAT; m++) |
| 693 |
|
|
{ |
| 694 |
|
|
if (atom[latm].iat[m] != 0 && atom[latm].iat[m] != katm && atom[latm].iat[m] != jatm) |
| 695 |
|
|
{ |
| 696 |
|
|
xatm = atom[latm].iat[m]; |
| 697 |
|
|
for (n = 0; n < MAXIAT; n++) |
| 698 |
|
|
{ |
| 699 |
|
|
if (atom[xatm].iat[n] != 0 && atom[xatm].iat[n] != latm && atom[xatm].iat[n] != katm) |
| 700 |
|
|
if (isbond(i,atom[xatm].iat[n])) |
| 701 |
|
|
{ |
| 702 |
|
|
array[0] = i; |
| 703 |
|
|
array[1] = jatm; |
| 704 |
|
|
array[2] = katm; |
| 705 |
|
|
array[3] = latm; |
| 706 |
|
|
array[4] = xatm; |
| 707 |
|
|
array[5] = atom[xatm].iat[n]; |
| 708 |
|
|
ksort(6,array); |
| 709 |
|
|
if (is_ring66(array) == FALSE) |
| 710 |
|
|
{ |
| 711 |
|
|
rings.r16[rings.nring6][0] = array[0]; |
| 712 |
|
|
rings.r16[rings.nring6][1] = array[1]; |
| 713 |
|
|
rings.r16[rings.nring6][2] = array[2]; |
| 714 |
|
|
rings.r16[rings.nring6][3] = array[3]; |
| 715 |
|
|
rings.r16[rings.nring6][4] = array[4]; |
| 716 |
|
|
rings.r16[rings.nring6][5] = array[5]; |
| 717 |
|
|
rings.nring6++; |
| 718 |
|
|
if (rings.nring6 >= MAXATOM/6) |
| 719 |
|
|
message_alert("Error. Too many 6 membered rings!","ERROR"); |
| 720 |
|
|
isix = aromatic_6(array); |
| 721 |
|
|
if (isix == TRUE) |
| 722 |
|
|
{ |
| 723 |
|
|
for (ij = 0; ij < 6; ij++) |
| 724 |
|
|
atom[array[ij]].flags |= aromatic_mask; |
| 725 |
|
|
} |
| 726 |
|
|
} |
| 727 |
|
|
} |
| 728 |
|
|
} |
| 729 |
|
|
} |
| 730 |
|
|
} |
| 731 |
|
|
} |
| 732 |
|
|
} |
| 733 |
|
|
} |
| 734 |
|
|
} |
| 735 |
|
|
} |
| 736 |
|
|
} |
| 737 |
tjod |
3 |
} |
| 738 |
|
|
} |
| 739 |
|
|
} |
| 740 |
|
|
/* =================================================== */ |
| 741 |
|
|
void ksort(int num, int array[]) |
| 742 |
|
|
{ |
| 743 |
|
|
int i,temp; |
| 744 |
|
|
int found; |
| 745 |
|
|
|
| 746 |
|
|
L_1: |
| 747 |
|
|
found = FALSE; |
| 748 |
|
|
for (i=0; i < num-1; i++) |
| 749 |
|
|
{ |
| 750 |
|
|
if (array[i+1] < array[i]) |
| 751 |
|
|
{ |
| 752 |
|
|
temp = array[i]; |
| 753 |
|
|
array[i] = array[i+1]; |
| 754 |
|
|
array[i+1] = temp; |
| 755 |
|
|
found = TRUE; |
| 756 |
|
|
} |
| 757 |
|
|
} |
| 758 |
|
|
if (found == TRUE) |
| 759 |
|
|
goto L_1; |
| 760 |
|
|
} |
| 761 |
gilbertke |
102 |
/* --------------------------------------------------------- */ |
| 762 |
|
|
int aromatic_5(int *array) |
| 763 |
|
|
{ |
| 764 |
|
|
int i,j,k, jatm, katm; |
| 765 |
|
|
int nodbl, npi; |
| 766 |
|
|
int ia, ib, ic; |
| 767 |
|
|
int db[10]; |
| 768 |
|
|
int ihetero; |
| 769 |
|
|
long int aromatic_mask, mask6; |
| 770 |
tjod |
3 |
|
| 771 |
gilbertke |
102 |
aromatic_mask = (1 << AROMATIC_MASK); |
| 772 |
|
|
mask6 = (1L << RING6); |
| 773 |
|
|
|
| 774 |
|
|
npi = 0; |
| 775 |
|
|
ihetero = 0; |
| 776 |
|
|
for (i=0; i < 4; i++) |
| 777 |
|
|
{ |
| 778 |
|
|
jatm = array[i]; |
| 779 |
|
|
for (j=i+1;j < 5; j++) |
| 780 |
|
|
{ |
| 781 |
|
|
katm = array[j]; |
| 782 |
|
|
if (isbond(jatm,katm)) |
| 783 |
|
|
{ |
| 784 |
|
|
for (k=0; k < MAXIAT; k++) |
| 785 |
|
|
{ |
| 786 |
|
|
if (atom[jatm].iat[k] == katm) |
| 787 |
|
|
{ |
| 788 |
|
|
if (atom[jatm].bo[k] == 2) |
| 789 |
|
|
{ |
| 790 |
|
|
db[npi] = i+j; |
| 791 |
|
|
npi++; |
| 792 |
|
|
}else if ( (atom[jatm].flags & aromatic_mask && atom[jatm].flags & mask6 ) |
| 793 |
|
|
&& (atom[katm].flags & aromatic_mask && atom[katm].flags & mask6 )) |
| 794 |
|
|
{ |
| 795 |
|
|
db[npi] = i+j; |
| 796 |
|
|
npi++; |
| 797 |
|
|
} |
| 798 |
|
|
} |
| 799 |
|
|
} |
| 800 |
|
|
} |
| 801 |
|
|
} |
| 802 |
|
|
} |
| 803 |
|
|
for (i=0; i < 5; i++) |
| 804 |
|
|
{ |
| 805 |
|
|
jatm = array[i]; |
| 806 |
|
|
if (atom[jatm].atomnum != 6) |
| 807 |
|
|
{ |
| 808 |
|
|
nodbl = FALSE; |
| 809 |
|
|
for(j=0; j < MAXIAT; j++) |
| 810 |
|
|
{ |
| 811 |
|
|
if (atom[jatm].iat[j] != 0) |
| 812 |
|
|
{ |
| 813 |
|
|
if (atom[jatm].bo[j] > 1 && atom[jatm].bo[j] != 9) |
| 814 |
|
|
nodbl = TRUE; |
| 815 |
|
|
} |
| 816 |
|
|
} |
| 817 |
|
|
if (nodbl == FALSE) |
| 818 |
|
|
ihetero = jatm; |
| 819 |
|
|
} |
| 820 |
|
|
} |
| 821 |
|
|
if (npi >= 2 && ihetero != 0) // got an aromatic ring with heteroatom |
| 822 |
|
|
return TRUE; |
| 823 |
|
|
|
| 824 |
|
|
if (npi == 0) // no double bonds in ring |
| 825 |
|
|
return FALSE; |
| 826 |
|
|
|
| 827 |
|
|
if (npi == 1 && ihetero == 0) |
| 828 |
|
|
return FALSE; |
| 829 |
|
|
|
| 830 |
|
|
if (npi == 1) |
| 831 |
|
|
{ |
| 832 |
|
|
if (db[0] == 1) |
| 833 |
|
|
{ |
| 834 |
|
|
ia = array[2]; |
| 835 |
|
|
ib = array[3]; |
| 836 |
|
|
ic = array[4]; |
| 837 |
|
|
} else if (db[0] == 3) |
| 838 |
|
|
{ |
| 839 |
|
|
ia = array[0]; |
| 840 |
|
|
ib = array[3]; |
| 841 |
|
|
ic = array[4]; |
| 842 |
|
|
} else if (db[0] == 4) |
| 843 |
|
|
{ |
| 844 |
|
|
ia = array[1]; |
| 845 |
|
|
ib = array[2]; |
| 846 |
|
|
ic = array[3]; |
| 847 |
|
|
} else if (db[0] == 5) |
| 848 |
|
|
{ |
| 849 |
|
|
ia = array[0]; |
| 850 |
|
|
ib = array[1]; |
| 851 |
|
|
ic = array[4]; |
| 852 |
|
|
} else if (db[0] == 7) |
| 853 |
|
|
{ |
| 854 |
|
|
ia = array[0]; |
| 855 |
|
|
ib = array[1]; |
| 856 |
|
|
ic = array[2]; |
| 857 |
|
|
} |
| 858 |
|
|
if (ia == ihetero) |
| 859 |
|
|
{ |
| 860 |
|
|
for(i=0; i < rings.nring6; i++) |
| 861 |
|
|
{ |
| 862 |
|
|
for (j=0; j < 6; j++) |
| 863 |
|
|
{ |
| 864 |
|
|
if (rings.r16[i][j] == ib) |
| 865 |
|
|
{ |
| 866 |
|
|
if (atom[ib].flags & aromatic_mask) |
| 867 |
|
|
return TRUE; |
| 868 |
|
|
} |
| 869 |
|
|
if (rings.r16[i][j] == ic) |
| 870 |
|
|
{ |
| 871 |
|
|
if (atom[ic].flags & aromatic_mask) |
| 872 |
|
|
return TRUE; |
| 873 |
|
|
} |
| 874 |
|
|
} |
| 875 |
|
|
} |
| 876 |
|
|
} else if (ib == ihetero) |
| 877 |
|
|
{ |
| 878 |
|
|
for(i=0; i < rings.nring6; i++) |
| 879 |
|
|
{ |
| 880 |
|
|
for (j=0; j < 6; j++) |
| 881 |
|
|
{ |
| 882 |
|
|
if (rings.r16[i][j] == ia) |
| 883 |
|
|
{ |
| 884 |
|
|
if (atom[ia].flags & aromatic_mask) |
| 885 |
|
|
return TRUE; |
| 886 |
|
|
} |
| 887 |
|
|
if (rings.r16[i][j] == ic) |
| 888 |
|
|
{ |
| 889 |
|
|
if (atom[ic].flags & aromatic_mask) |
| 890 |
|
|
return TRUE; |
| 891 |
|
|
} |
| 892 |
|
|
} |
| 893 |
|
|
} |
| 894 |
|
|
} else if (ic == ihetero) |
| 895 |
|
|
{ |
| 896 |
|
|
for(i=0; i < rings.nring6; i++) |
| 897 |
|
|
{ |
| 898 |
|
|
for (j=0; j < 6; j++) |
| 899 |
|
|
{ |
| 900 |
|
|
if (rings.r16[i][j] == ib) |
| 901 |
|
|
{ |
| 902 |
|
|
if (atom[ib].flags & aromatic_mask) |
| 903 |
|
|
return TRUE; |
| 904 |
|
|
} |
| 905 |
|
|
if (rings.r16[i][j] == ia) |
| 906 |
|
|
{ |
| 907 |
|
|
if (atom[ia].flags & aromatic_mask) |
| 908 |
|
|
return TRUE; |
| 909 |
|
|
} |
| 910 |
|
|
} |
| 911 |
|
|
} |
| 912 |
|
|
} |
| 913 |
|
|
} |
| 914 |
|
|
return FALSE; |
| 915 |
|
|
} |
| 916 |
|
|
/* --------------------------------------------------------- */ |
| 917 |
|
|
int aromatic_6(int *array) |
| 918 |
|
|
{ |
| 919 |
|
|
int i,j,k, ia,ib, idbl,kdbl; |
| 920 |
|
|
int num, inarray[10]; |
| 921 |
|
|
long int aromatic_mask, mask6; |
| 922 |
|
|
|
| 923 |
|
|
aromatic_mask = (1 << AROMATIC_MASK); |
| 924 |
|
|
mask6 = (1L << RING6); |
| 925 |
|
|
num = 0; |
| 926 |
|
|
for (i=0; i < 10; i++) |
| 927 |
|
|
inarray[i] = FALSE; |
| 928 |
|
|
|
| 929 |
|
|
for (i=0; i < 5; i++) |
| 930 |
|
|
{ |
| 931 |
|
|
ia = array[i]; |
| 932 |
|
|
for (j=i+1; j < 6; j++) |
| 933 |
|
|
{ |
| 934 |
|
|
for (k=0; k < MAXIAT; k++) |
| 935 |
|
|
{ |
| 936 |
|
|
if (atom[ia].iat[k] == array[j]) |
| 937 |
|
|
{ |
| 938 |
|
|
if (atom[ia].bo[k] == 2) |
| 939 |
|
|
{ |
| 940 |
|
|
num++; |
| 941 |
|
|
inarray[i] = TRUE; |
| 942 |
|
|
inarray[j] = TRUE; |
| 943 |
|
|
} |
| 944 |
|
|
} |
| 945 |
|
|
} |
| 946 |
|
|
} |
| 947 |
|
|
} |
| 948 |
|
|
if (num == 3) |
| 949 |
|
|
return TRUE; |
| 950 |
|
|
|
| 951 |
|
|
if (num >= 1) |
| 952 |
|
|
{ |
| 953 |
|
|
for(i=0; i < 5; i++) |
| 954 |
|
|
{ |
| 955 |
|
|
if (inarray[i] == FALSE) |
| 956 |
|
|
{ |
| 957 |
|
|
ia = array[i]; |
| 958 |
|
|
for(j=i+1;j < 6; j++) |
| 959 |
|
|
{ |
| 960 |
|
|
if (inarray[j] == FALSE) |
| 961 |
|
|
{ |
| 962 |
|
|
ib = array[j]; |
| 963 |
|
|
if ( (atom[ia].flags & aromatic_mask) && (atom[ib].flags & aromatic_mask)) |
| 964 |
|
|
{ |
| 965 |
|
|
num++; |
| 966 |
|
|
if (num == 3) |
| 967 |
|
|
return TRUE; |
| 968 |
|
|
} else if (isbond(ia,ib)) |
| 969 |
|
|
{ |
| 970 |
|
|
idbl = FALSE; |
| 971 |
|
|
kdbl = FALSE; |
| 972 |
|
|
for(k=0; k < MAXIAT; k++) |
| 973 |
|
|
{ |
| 974 |
|
|
if (atom[ia].iat[k] !=0 && atom[ia].bo[k] == 2) |
| 975 |
|
|
{ |
| 976 |
|
|
if (atom[atom[ia].iat[k]].atomnum == 6 || atom[atom[ia].iat[k]].atomnum == 7) |
| 977 |
|
|
{ |
| 978 |
|
|
if (atom[atom[ia].iat[k]].flags & mask6) |
| 979 |
|
|
idbl = TRUE; |
| 980 |
|
|
} |
| 981 |
|
|
} |
| 982 |
|
|
if (atom[ib].iat[k] !=0 && atom[ib].bo[k] == 2) |
| 983 |
|
|
{ |
| 984 |
|
|
if (atom[atom[ib].iat[k]].atomnum == 6 || atom[atom[ib].iat[k]].atomnum == 7) |
| 985 |
|
|
{ |
| 986 |
|
|
if (atom[atom[ib].iat[k]].flags & mask6) |
| 987 |
|
|
kdbl = TRUE; |
| 988 |
|
|
} |
| 989 |
|
|
} |
| 990 |
|
|
} |
| 991 |
|
|
if (idbl == TRUE && kdbl == TRUE) |
| 992 |
|
|
{ |
| 993 |
|
|
num++; |
| 994 |
|
|
if (num == 3) |
| 995 |
|
|
return TRUE; |
| 996 |
|
|
} |
| 997 |
|
|
} |
| 998 |
|
|
inarray[i] = TRUE; |
| 999 |
|
|
inarray[j] = TRUE; |
| 1000 |
|
|
} |
| 1001 |
|
|
} |
| 1002 |
|
|
} |
| 1003 |
|
|
} |
| 1004 |
|
|
} |
| 1005 |
|
|
return FALSE; |
| 1006 |
|
|
} |
