1 |
#define EXTERN extern |
2 |
|
3 |
#include "pcwin.h" |
4 |
#include "rings.h" |
5 |
#include "utility.h" |
6 |
|
7 |
int have_ring3(void); |
8 |
int have_ring4(void); |
9 |
int have_ring5(void); |
10 |
int have_ring6(void); |
11 |
int isbond(int, int); |
12 |
int is_ring31(int); |
13 |
int is_ring33(int *); |
14 |
int is_ring41(int); |
15 |
int is_ring42(int,int); |
16 |
int is_ring43(int, int, int); |
17 |
int is_ring44(int *); |
18 |
int is_ring51(int); |
19 |
int is_ring52(int, int); |
20 |
int is_ring53(int, int, int); |
21 |
int is_ring54(int, int, int, int); |
22 |
int is_ring55(int *); |
23 |
int is_ring61(int); |
24 |
int is_ring62(int, int); |
25 |
int is_ring63(int,int,int); |
26 |
int is_ring66(int *); |
27 |
int is_cyclo5(int, int *); |
28 |
void ksort(int, int *); |
29 |
void message_alert(char *, char *); |
30 |
int is_cyclo6(int, int *); |
31 |
int find_rsize(int, int); |
32 |
void get_rsize(int,int,int,int *); |
33 |
int aromatic_5(int *array,long int *flags,int *atomnum,int **,int **); |
34 |
int aromatic_6(int *,long int *flags,int *atomnum,int **,int **); |
35 |
void get_rings(int natom,long int *flags,int *atomnum,int **iat,int **bo); |
36 |
void allocate_rings(int niatom); |
37 |
int check_ring1(int); |
38 |
|
39 |
// =========================== |
40 |
void allocate_rings(int niatom) |
41 |
{ |
42 |
rings.nring3 = 0; |
43 |
rings.nring4 = 0; |
44 |
rings.nring5 = 0; |
45 |
rings.nring6 = 0; |
46 |
rings.r13 = imatrix(0,(niatom+10)/3, 0,3); |
47 |
rings.r14 = imatrix(0,(niatom+10)/4, 0,4); |
48 |
rings.r15 = imatrix(0,(niatom+10)/5, 0,5); |
49 |
rings.r16 = imatrix(0,(niatom+10)/2, 0,6); |
50 |
} |
51 |
// ====================== |
52 |
int have_ring3() |
53 |
{ |
54 |
if (rings.nring3 > 0) |
55 |
return TRUE; |
56 |
else |
57 |
return FALSE; |
58 |
} |
59 |
int have_ring4() |
60 |
{ |
61 |
if (rings.nring4 > 0) |
62 |
return TRUE; |
63 |
else |
64 |
return FALSE; |
65 |
} |
66 |
int have_ring5() |
67 |
{ |
68 |
if (rings.nring5 > 0) |
69 |
return TRUE; |
70 |
else |
71 |
return FALSE; |
72 |
} |
73 |
int have_ring6() |
74 |
{ |
75 |
if (rings.nring6 > 0) |
76 |
return TRUE; |
77 |
else |
78 |
return FALSE; |
79 |
} |
80 |
/* --------------------------------------------------------- */ |
81 |
// iatom is atom number to search on |
82 |
// isize = ring size |
83 |
// num = number of ring if more than one ring containing atom iatom |
84 |
// array = array of ring atoms |
85 |
// |
86 |
void get_rsize(int iatom, int isize, int num, int *array) |
87 |
{ |
88 |
int i, j, k, icount; |
89 |
icount = -1; |
90 |
|
91 |
if (isize == 3) |
92 |
{ |
93 |
for (i=0; i < rings.nring3; i++) |
94 |
{ |
95 |
for (j=0; j < 3; j++) |
96 |
{ |
97 |
if (iatom == rings.r13[i][j]) |
98 |
icount++; |
99 |
if (icount == num) |
100 |
{ |
101 |
for (k=0; k < isize; k++) |
102 |
array[k] = rings.r13[i][k]; |
103 |
return; |
104 |
} |
105 |
} |
106 |
} |
107 |
} else if (isize == 4) |
108 |
{ |
109 |
for (i=0; i < rings.nring4; i++) |
110 |
{ |
111 |
for (j=0; j < 4; j++) |
112 |
{ |
113 |
if (iatom == rings.r14[i][j]) |
114 |
icount++; |
115 |
if (icount == num) |
116 |
{ |
117 |
for (k=0; k < isize; k++) |
118 |
array[k] = rings.r14[i][k]; |
119 |
return; |
120 |
} |
121 |
} |
122 |
} |
123 |
} else if (isize == 5) |
124 |
{ |
125 |
for (i=0; i < rings.nring5; i++) |
126 |
{ |
127 |
for (j=0; j < 5; j++) |
128 |
{ |
129 |
if (iatom == rings.r15[i][j]) |
130 |
icount++; |
131 |
if (icount == num) |
132 |
{ |
133 |
for (k=0; k < isize; k++) |
134 |
array[k] = rings.r15[i][k]; |
135 |
return; |
136 |
} |
137 |
} |
138 |
} |
139 |
} else if (isize == 6) |
140 |
{ |
141 |
for (i=0; i < rings.nring6; i++) |
142 |
{ |
143 |
for (j=0; j < 6; j++) |
144 |
{ |
145 |
if (iatom == rings.r16[i][j]) |
146 |
icount++; |
147 |
if (icount == num) |
148 |
{ |
149 |
for (k=0; k < isize; k++) |
150 |
array[k] = rings.r16[i][k]; |
151 |
return; |
152 |
} |
153 |
} |
154 |
} |
155 |
} |
156 |
} |
157 |
/* --------------------------------------------------------- */ |
158 |
int find_rsize(int isize,int iatom) |
159 |
{ |
160 |
int i, j, icount; |
161 |
|
162 |
icount = 0; |
163 |
if (isize == 3) |
164 |
{ |
165 |
for (i=0; i < rings.nring3; i++) |
166 |
{ |
167 |
for(j=0; j < 3; j++) |
168 |
{ |
169 |
if (rings.r13[i][j] == iatom) |
170 |
icount++; |
171 |
} |
172 |
} |
173 |
return(icount); |
174 |
}else if (isize == 4) |
175 |
{ |
176 |
for (i=0; i < rings.nring4; i++) |
177 |
{ |
178 |
for(j=0; j < 4; j++) |
179 |
{ |
180 |
if (rings.r14[i][j] == iatom) |
181 |
icount++; |
182 |
} |
183 |
} |
184 |
return(icount); |
185 |
}else if (isize == 5) |
186 |
{ |
187 |
for (i=0; i < rings.nring5; i++) |
188 |
{ |
189 |
for(j=0; j < 5; j++) |
190 |
{ |
191 |
if (rings.r15[i][j] == iatom) |
192 |
icount++; |
193 |
} |
194 |
} |
195 |
return(icount); |
196 |
}else if (isize == 6) |
197 |
{ |
198 |
for (i=0; i < rings.nring6; i++) |
199 |
{ |
200 |
for(j=0; j < 6; j++) |
201 |
{ |
202 |
if (rings.r16[i][j] == iatom) |
203 |
icount++; |
204 |
} |
205 |
} |
206 |
return(icount); |
207 |
} |
208 |
return(icount); |
209 |
} |
210 |
// ======================= |
211 |
int is_ring31(int ia) |
212 |
{ |
213 |
int i,j; |
214 |
|
215 |
for (i=0; i < rings.nring3; i++) |
216 |
{ |
217 |
for (j=0; j < 3; j++) |
218 |
{ |
219 |
if (ia == rings.r13[i][j]) |
220 |
{ |
221 |
return(TRUE); |
222 |
} |
223 |
} |
224 |
} |
225 |
return FALSE; |
226 |
} |
227 |
/* ============================ */ |
228 |
int is_ring41(int ia) |
229 |
{ |
230 |
int i,j, found; |
231 |
|
232 |
found = FALSE; |
233 |
for (i=0; i < rings.nring4; i++) |
234 |
{ |
235 |
for (j=0; j < 4; j++) |
236 |
{ |
237 |
if (ia == rings.r14[i][j]) |
238 |
{ |
239 |
found = TRUE; |
240 |
return (found); |
241 |
} |
242 |
} |
243 |
} |
244 |
return (found); |
245 |
} |
246 |
/* -------------------------------------------------------- */ |
247 |
int is_ring42(int ia, int ib) |
248 |
{ |
249 |
int i,j, k, itmp, jtmp; |
250 |
if (ia < ib ) |
251 |
{ |
252 |
itmp = ia; |
253 |
jtmp = ib; |
254 |
}else |
255 |
{ |
256 |
itmp = ib; |
257 |
jtmp = ia; |
258 |
} |
259 |
for (i=0; i < rings.nring4; i++) |
260 |
{ |
261 |
for (j = 0; j < 3; j++) |
262 |
{ |
263 |
if ( itmp == rings.r14[i][j]) |
264 |
{ |
265 |
for (k=j+1; k < 4; k++) |
266 |
{ |
267 |
if (jtmp == rings.r14[i][k]) |
268 |
return(TRUE); |
269 |
} |
270 |
} |
271 |
} |
272 |
} |
273 |
return(FALSE); |
274 |
} |
275 |
/* -------------------------------------------------------- */ |
276 |
int is_ring43(int ia, int ib, int ic) |
277 |
{ |
278 |
int i, found; |
279 |
int array[5]; |
280 |
|
281 |
found = FALSE; |
282 |
array[0] = ia; |
283 |
array[1] = ib; |
284 |
array[2] = ic; |
285 |
ksort(3,array); |
286 |
for (i=0; i < rings.nring4; i++) |
287 |
{ |
288 |
if ( array[0] == rings.r14[i][0] && rings.r14[i][1] == array[1] && rings.r14[i][2] == array[2]) |
289 |
{ |
290 |
found = TRUE; |
291 |
return(found); |
292 |
} |
293 |
if ( rings.r14[i][0] == array[0] && rings.r14[i][1] == array[1] && rings.r14[i][3] == array[2]) |
294 |
{ |
295 |
found = TRUE; |
296 |
return(found); |
297 |
} |
298 |
if ( rings.r14[i][0] == array[0] && rings.r14[i][2] == array[1] && rings.r14[i][3] == array[2]) |
299 |
{ |
300 |
found = TRUE; |
301 |
return(found); |
302 |
} |
303 |
if ( rings.r14[i][1] == array[0] && rings.r14[i][2] == array[1] && rings.r14[i][3] == array[2]) |
304 |
{ |
305 |
found = TRUE; |
306 |
return(found); |
307 |
} |
308 |
} |
309 |
return(found); |
310 |
} |
311 |
/* -------------------------------------------------------- */ |
312 |
int is_ring33(int *array) |
313 |
{ |
314 |
int i; |
315 |
for (i=0; i < rings.nring3; i++) |
316 |
{ |
317 |
if (array[0] == rings.r13[i][0] && array[1] == rings.r13[i][1] && array[2] == rings.r13[i][2]) |
318 |
return(TRUE); |
319 |
} |
320 |
return FALSE; |
321 |
} |
322 |
/* -------------------------------------------------------- */ |
323 |
int is_ring44(int *array) |
324 |
{ |
325 |
int i; |
326 |
for (i=0; i < rings.nring4; i++) |
327 |
{ |
328 |
if (array[0] == rings.r14[i][0] && array[1] == rings.r14[i][1] && |
329 |
array[2] == rings.r14[i][2] && array[3] == rings.r14[i][3]) |
330 |
return(TRUE); |
331 |
} |
332 |
return FALSE; |
333 |
} |
334 |
/* -------------------------------------------------------- */ |
335 |
int is_ring51(int ia) |
336 |
{ |
337 |
int i,j; |
338 |
|
339 |
for(i=0; i < rings.nring5; i++) |
340 |
{ |
341 |
for (j=0; j < 5; j++) |
342 |
{ |
343 |
if (rings.r15[i][j] == ia) |
344 |
{ |
345 |
return(TRUE); |
346 |
} |
347 |
} |
348 |
} |
349 |
return(FALSE); |
350 |
} |
351 |
// ====================================== |
352 |
int is_cyclo5(int ia, int *array) |
353 |
{ |
354 |
int i,j; |
355 |
|
356 |
for(i=0; i < rings.nring5; i++) |
357 |
{ |
358 |
for (j=0; j < 5; j++) |
359 |
{ |
360 |
if (rings.r15[i][j] == ia) |
361 |
{ |
362 |
array[0] = rings.r15[i][0]; |
363 |
array[1] = rings.r15[i][1]; |
364 |
array[2] = rings.r15[i][2]; |
365 |
array[3] = rings.r15[i][3]; |
366 |
array[4] = rings.r15[i][4]; |
367 |
return(TRUE); |
368 |
} |
369 |
} |
370 |
} |
371 |
return(FALSE); |
372 |
} |
373 |
/* -------------------------------------------------------- */ |
374 |
int is_ring52(int ia, int ib) |
375 |
{ |
376 |
int i, j,k, itmp, jtmp; |
377 |
if (ia < ib) |
378 |
{ |
379 |
itmp = ia; |
380 |
jtmp = ib; |
381 |
}else |
382 |
{ |
383 |
itmp = ib; |
384 |
jtmp = ia; |
385 |
} |
386 |
for (i=0; i < rings.nring5; i++) |
387 |
{ |
388 |
for (j=0; j < 4; j++) |
389 |
{ |
390 |
if (itmp == rings.r15[i][j]) |
391 |
{ |
392 |
for (k=j+1; k < 5; k++) |
393 |
{ |
394 |
if (jtmp == rings.r15[i][k]) |
395 |
return(TRUE); |
396 |
} |
397 |
} |
398 |
} |
399 |
} |
400 |
return(FALSE); |
401 |
} |
402 |
/* -------------------------------------------------------- */ |
403 |
int is_ring53(int ia, int ib, int ic) |
404 |
{ |
405 |
int i, j,k,l; |
406 |
int array[5]; |
407 |
|
408 |
array[0] = ia; |
409 |
array[1] = ib; |
410 |
array[2] = ic; |
411 |
ksort(3,array); |
412 |
for (i=0; i < rings.nring5; i++) |
413 |
{ |
414 |
for (j=0; j < 3; j++) |
415 |
{ |
416 |
if (array[0] == rings.r15[i][j]) |
417 |
{ |
418 |
for (k=j+1; k < 4; k++) |
419 |
{ |
420 |
if (array[1] == rings.r15[i][k]) |
421 |
{ |
422 |
for (l=j+1; l < 5; l++) |
423 |
{ |
424 |
if (array[2] == rings.r15[i][l]) |
425 |
return(TRUE); |
426 |
} |
427 |
} |
428 |
} |
429 |
} |
430 |
} |
431 |
} |
432 |
return(FALSE); |
433 |
} |
434 |
/* -------------------------------------------------------- */ |
435 |
int is_ring54(int ia, int ib, int ic, int id) |
436 |
{ |
437 |
int i; |
438 |
int array[5]; |
439 |
array[0] = ia; |
440 |
array[1] = ib; |
441 |
array[2] = ic; |
442 |
array[3] = id; |
443 |
ksort(4,array); |
444 |
for (i=0; i < rings.nring5; i++) |
445 |
{ |
446 |
if (array[0] == rings.r15[i][0]) |
447 |
{ |
448 |
if (array[1] == rings.r15[i][1]) |
449 |
{ |
450 |
if (array[2] == rings.r15[i][2]) |
451 |
{ |
452 |
if (array[3] == rings.r15[i][3]) |
453 |
return(TRUE); |
454 |
else if (array[3] == rings.r15[i][4]) |
455 |
return(TRUE); |
456 |
else |
457 |
return(FALSE); |
458 |
} else if (array[2] == rings.r15[i][3] && array[3] == rings.r15[i][4]) |
459 |
return(TRUE); |
460 |
} else if (array[1] == rings.r15[i][2] && |
461 |
array[2] == rings.r15[i][3] && array[3] == rings.r15[i][4]) |
462 |
return(TRUE); |
463 |
|
464 |
} else if (array[0] == rings.r15[i][1] && array[1] == rings.r15[i][2] && |
465 |
array[2] == rings.r15[i][3] && array[3] == rings.r15[i][4]) |
466 |
return(TRUE); |
467 |
} |
468 |
return (FALSE); |
469 |
} |
470 |
/* -------------------------------------------------------- */ |
471 |
int is_ring55(int *array) |
472 |
{ |
473 |
int i; |
474 |
for(i=0; i < rings.nring5; i++) |
475 |
{ |
476 |
if ( array[0] == rings.r15[i][0] && array[1] == rings.r15[i][1] && array[2] == rings.r15[i][2] && |
477 |
array[3] == rings.r15[i][3] && array[4] == rings.r15[i][4]) |
478 |
return(TRUE); |
479 |
} |
480 |
return (FALSE); |
481 |
} |
482 |
/* -------------------------------------------------------- */ |
483 |
int is_ring61(int ia) |
484 |
{ |
485 |
int i, j; |
486 |
for(i=0; i < rings.nring6; i++) |
487 |
{ |
488 |
for(j=0; j < 6; j++) |
489 |
{ |
490 |
if (ia == rings.r16[i][j]) |
491 |
return (TRUE); |
492 |
} |
493 |
} |
494 |
return (FALSE); |
495 |
} |
496 |
/* -------------------------------------------------------- */ |
497 |
int is_ring62(int ia, int ib) |
498 |
{ |
499 |
int i, j,k, itmp, jtmp; |
500 |
if (ia < ib) |
501 |
{ |
502 |
itmp = ia; |
503 |
jtmp = ib; |
504 |
}else |
505 |
{ |
506 |
itmp = ib; |
507 |
jtmp = ia; |
508 |
} |
509 |
for (i=0; i < rings.nring6; i++) |
510 |
{ |
511 |
for (j=0; j < 5; j++) |
512 |
{ |
513 |
if (itmp == rings.r16[i][j]) |
514 |
{ |
515 |
for (k=j+1; k < 6; k++) |
516 |
{ |
517 |
if (jtmp == rings.r16[i][k]) |
518 |
return(TRUE); |
519 |
} |
520 |
} |
521 |
} |
522 |
} |
523 |
return(FALSE); |
524 |
} |
525 |
/* -------------------------------------------------------- */ |
526 |
int is_ring63(int ia, int ib, int ic) |
527 |
{ |
528 |
int i, j, k, l; |
529 |
int array[5]; |
530 |
|
531 |
array[0] = ia; |
532 |
array[1] = ib; |
533 |
array[2] = ic; |
534 |
ksort(3,array); |
535 |
for (i=0; i < rings.nring6; i++) |
536 |
{ |
537 |
for (j=0; j < 4; j++) |
538 |
{ |
539 |
if (array[0] == rings.r16[i][j]) |
540 |
{ |
541 |
for (k=j+1; k < 5; k++) |
542 |
{ |
543 |
if (array[1] == rings.r16[i][k]) |
544 |
{ |
545 |
for (l=k+1; l < 6; l++) |
546 |
{ |
547 |
if (array[2] == rings.r16[i][l]) |
548 |
return(TRUE); |
549 |
} |
550 |
} |
551 |
} |
552 |
} |
553 |
} |
554 |
} |
555 |
return(FALSE); |
556 |
} |
557 |
/* -------------------------------------------------------- */ |
558 |
int is_ring66(int *array) |
559 |
{ |
560 |
int i; |
561 |
for(i=0; i < rings.nring6; i++) |
562 |
{ |
563 |
if ( array[0] == rings.r16[i][0] && array[1] == rings.r16[i][1] && array[2] == rings.r16[i][2] && |
564 |
array[3] == rings.r16[i][3] && array[4] == rings.r16[i][4] && array[5] == rings.r16[i][5]) |
565 |
return(TRUE); |
566 |
} |
567 |
return (FALSE); |
568 |
} |
569 |
/* -------------------------------------------------------- */ |
570 |
void get_rings(int natom,long int *flags,int *atomnum,int **iat,int **bo) |
571 |
{ |
572 |
int i,j, k, l, m, n,ij,isix; |
573 |
int jatm,katm,latm,xatm; |
574 |
int array[7]; |
575 |
long int aromatic_mask; |
576 |
|
577 |
rings.nring3 = 0; |
578 |
rings.nring4 = 0; |
579 |
rings.nring5 = 0; |
580 |
rings.nring6 = 0; |
581 |
aromatic_mask = (1L << AROMATIC_MASK); |
582 |
|
583 |
// get three membered rings |
584 |
for (i=1; i <= natom; i++) |
585 |
{ |
586 |
for (j=0; j < MAXIAT; j++) |
587 |
{ |
588 |
if (iat[i][j] != 0) |
589 |
{ |
590 |
jatm = iat[i][j]; |
591 |
for (k=0; k < MAXIAT; k++) |
592 |
{ |
593 |
if (iat[jatm][k] != 0 && iat[jatm][k] != i) |
594 |
{ |
595 |
if (isbond(i,iat[jatm][k])) |
596 |
{ |
597 |
array[0] = i; |
598 |
array[1] = jatm; |
599 |
array[2] = iat[jatm][k]; |
600 |
ksort(3,array); |
601 |
if (is_ring33(array) == FALSE) |
602 |
{ |
603 |
rings.r13[rings.nring3][0] = array[0]; |
604 |
rings.r13[rings.nring3][1] = array[1]; |
605 |
rings.r13[rings.nring3][2] = array[2]; |
606 |
rings.nring3++; |
607 |
if (rings.nring3 >= MAXATOM/3) |
608 |
message_alert("Error. Too many 3 membered rings!","ERROR"); |
609 |
} |
610 |
} |
611 |
} |
612 |
} |
613 |
} |
614 |
} |
615 |
} |
616 |
// get four membered rings |
617 |
for(i=1; i <= natom; i++) |
618 |
{ |
619 |
for(j=0; j < MAXIAT; j++) |
620 |
{ |
621 |
if (iat[i][j] != 0) |
622 |
{ |
623 |
jatm = iat[i][j]; |
624 |
for (k=0; k < MAXIAT; k++) |
625 |
{ |
626 |
if (iat[jatm][k] != 0 && iat[jatm][k] != i) |
627 |
{ |
628 |
katm = iat[jatm][k]; |
629 |
if (!(isbond(katm,i))) |
630 |
{ |
631 |
for(l=0; l < MAXIAT; l++) |
632 |
{ |
633 |
if (iat[katm][l] != 0 && iat[katm][l] != jatm && iat[katm][l] != i) |
634 |
{ |
635 |
if (isbond(i,iat[katm][l]) ) |
636 |
{ |
637 |
array[0] = i; |
638 |
array[1] = jatm; |
639 |
array[2] = katm; |
640 |
array[3] = iat[katm][l]; |
641 |
ksort(4, array); |
642 |
if ( is_ring44(array) == FALSE ) |
643 |
{ |
644 |
rings.r14[rings.nring4][0] = array[0]; |
645 |
rings.r14[rings.nring4][1] = array[1]; |
646 |
rings.r14[rings.nring4][2] = array[2]; |
647 |
rings.r14[rings.nring4][3] = array[3]; |
648 |
rings.nring4++; |
649 |
if (rings.nring4 >= MAXATOM/4) |
650 |
message_alert("Error. Too many 4 membered rings!","ERROR"); |
651 |
} |
652 |
} |
653 |
} |
654 |
} |
655 |
} |
656 |
} |
657 |
} |
658 |
} |
659 |
} |
660 |
} |
661 |
// get five membered rings i-jatm-katm-latm- |
662 |
for(i=1; i <= natom; i++) |
663 |
{ |
664 |
for(j=0; j < MAXIAT; j++) |
665 |
{ |
666 |
if (iat[i][j] != 0) |
667 |
{ |
668 |
jatm = iat[i][j]; |
669 |
for (k=0; k < MAXIAT; k++) |
670 |
{ |
671 |
if (iat[jatm][k] != 0 && iat[jatm][k] != i) |
672 |
{ |
673 |
katm = iat[jatm][k]; |
674 |
if (!(isbond(katm,i))) |
675 |
{ |
676 |
for(l=0; l < MAXIAT; l++) |
677 |
{ |
678 |
if (iat[katm][l] != 0 && iat[katm][l] != jatm) |
679 |
{ |
680 |
latm = iat[katm][l]; |
681 |
for (m=0; m < MAXIAT; m++) |
682 |
{ |
683 |
if (iat[latm][m] != 0 && iat[latm][m] != katm && iat[latm][m] != jatm) |
684 |
{ |
685 |
if (isbond(i,iat[latm][m])) |
686 |
{ |
687 |
array[0] = i; |
688 |
array[1] = jatm; |
689 |
array[2] = katm; |
690 |
array[3] = latm; |
691 |
array[4] = iat[latm][m]; |
692 |
ksort(5,array); |
693 |
if (is_ring55(array) == FALSE) |
694 |
{ |
695 |
rings.r15[rings.nring5][0] = array[0]; |
696 |
rings.r15[rings.nring5][1] = array[1]; |
697 |
rings.r15[rings.nring5][2] = array[2]; |
698 |
rings.r15[rings.nring5][3] = array[3]; |
699 |
rings.r15[rings.nring5][4] = array[4]; |
700 |
rings.nring5++; |
701 |
if (rings.nring5 >= MAXATOM/5) |
702 |
message_alert("Error. Too many 5 membered rings!","ERROR"); |
703 |
isix = aromatic_5(array,flags,atomnum,iat,bo); |
704 |
if (isix == TRUE) |
705 |
{ |
706 |
for (ij = 0; ij < 5; ij++) |
707 |
flags[array[ij]] |= aromatic_mask; |
708 |
} |
709 |
} |
710 |
} |
711 |
} |
712 |
} |
713 |
} |
714 |
} |
715 |
} |
716 |
} |
717 |
} |
718 |
} |
719 |
} |
720 |
} |
721 |
// get six membered rings |
722 |
for(i=1; i <= natom; i++) |
723 |
{ |
724 |
for(j=0; j < MAXIAT; j++) |
725 |
{ |
726 |
if (iat[i][j] != 0) |
727 |
{ |
728 |
jatm = iat[i][j]; |
729 |
for (k=0; k < MAXIAT; k++) |
730 |
{ |
731 |
if (iat[jatm][k] != 0 && iat[jatm][k] != i) |
732 |
{ |
733 |
katm = iat[jatm][k]; |
734 |
if (!(isbond(katm,i))) // not three |
735 |
{ |
736 |
for(l=0; l < MAXIAT; l++) |
737 |
{ |
738 |
if (iat[katm][l] != 0 && iat[katm][l] != jatm && iat[katm][l] != i) |
739 |
{ |
740 |
latm = iat[katm][l]; |
741 |
if (!(isbond(i,latm))) // not four |
742 |
{ |
743 |
for (m=0; m < MAXIAT; m++) |
744 |
{ |
745 |
if (iat[latm][m] != 0 && iat[latm][m] != katm && iat[latm][m] != jatm && iat[latm][m] != i) |
746 |
{ |
747 |
xatm = iat[latm][m]; |
748 |
if (!(isbond(i,xatm))) // not five |
749 |
{ |
750 |
for (n = 0; n < MAXIAT; n++) |
751 |
{ |
752 |
if (iat[xatm][n] != 0 && iat[xatm][n] != latm && iat[xatm][n] != katm && iat[xatm][n] != jatm && iat[xatm][n] != i) |
753 |
if (isbond(i,iat[xatm][n])) |
754 |
{ |
755 |
array[0] = i; |
756 |
array[1] = jatm; |
757 |
array[2] = katm; |
758 |
array[3] = latm; |
759 |
array[4] = xatm; |
760 |
array[5] = iat[xatm][n]; |
761 |
ksort(6,array); |
762 |
if (is_ring66(array) == FALSE) |
763 |
{ |
764 |
rings.r16[rings.nring6][0] = array[0]; |
765 |
rings.r16[rings.nring6][1] = array[1]; |
766 |
rings.r16[rings.nring6][2] = array[2]; |
767 |
rings.r16[rings.nring6][3] = array[3]; |
768 |
rings.r16[rings.nring6][4] = array[4]; |
769 |
rings.r16[rings.nring6][5] = array[5]; |
770 |
rings.nring6++; |
771 |
if (rings.nring6 >= MAXATOM/2) |
772 |
message_alert("Error. Too many 6 membered rings!","ERROR"); |
773 |
isix = aromatic_6(array,flags,atomnum,iat,bo); |
774 |
if (isix == TRUE) |
775 |
{ |
776 |
for (ij = 0; ij < 6; ij++) |
777 |
flags[array[ij]] |= aromatic_mask; |
778 |
} |
779 |
} |
780 |
} |
781 |
} |
782 |
} |
783 |
} |
784 |
} |
785 |
} |
786 |
} |
787 |
} |
788 |
} |
789 |
} |
790 |
} |
791 |
} |
792 |
} |
793 |
} |
794 |
} |
795 |
/* =================================================== */ |
796 |
void ksort(int num, int array[]) |
797 |
{ |
798 |
int i,temp; |
799 |
int found; |
800 |
|
801 |
L_1: |
802 |
found = FALSE; |
803 |
for (i=0; i < num-1; i++) |
804 |
{ |
805 |
if (array[i+1] < array[i]) |
806 |
{ |
807 |
temp = array[i]; |
808 |
array[i] = array[i+1]; |
809 |
array[i+1] = temp; |
810 |
found = TRUE; |
811 |
} |
812 |
} |
813 |
if (found == TRUE) |
814 |
goto L_1; |
815 |
} |
816 |
/* --------------------------------------------------------- */ |
817 |
int aromatic_5(int *array,long int *flags,int *atomnum,int **iat,int **bo) |
818 |
{ |
819 |
int i,j,k, jatm, katm; |
820 |
int nodbl, npi; |
821 |
int ia, ib, ic; |
822 |
int db[10]; |
823 |
int ihetero; |
824 |
long int aromatic_mask, mask6; |
825 |
|
826 |
aromatic_mask = (1 << AROMATIC_MASK); |
827 |
mask6 = (1L << RING6); |
828 |
ia = ib = ic = 0; |
829 |
|
830 |
npi = 0; |
831 |
ihetero = 0; |
832 |
for (i=0; i < 4; i++) |
833 |
{ |
834 |
jatm = array[i]; |
835 |
for (j=i+1;j < 5; j++) |
836 |
{ |
837 |
katm = array[j]; |
838 |
if (isbond(jatm,katm)) |
839 |
{ |
840 |
for (k=0; k < MAXIAT; k++) |
841 |
{ |
842 |
if (iat[jatm][k] == katm) |
843 |
{ |
844 |
if (bo[jatm][k] == 2) |
845 |
{ |
846 |
db[npi] = i+j; |
847 |
npi++; |
848 |
}else if ( (flags[jatm] & aromatic_mask && flags[jatm] & mask6 ) |
849 |
&& (flags[katm] & aromatic_mask && flags[katm] & mask6 )) |
850 |
{ |
851 |
db[npi] = i+j; |
852 |
npi++; |
853 |
} |
854 |
} |
855 |
} |
856 |
} |
857 |
} |
858 |
} |
859 |
for (i=0; i < 5; i++) |
860 |
{ |
861 |
jatm = array[i]; |
862 |
if (atomnum[jatm] != 6) |
863 |
{ |
864 |
nodbl = FALSE; |
865 |
for(j=0; j < MAXIAT; j++) |
866 |
{ |
867 |
if (iat[jatm][j] != 0) |
868 |
{ |
869 |
if (bo[jatm][j] > 1 && bo[jatm][j] != 9) |
870 |
nodbl = TRUE; |
871 |
} |
872 |
} |
873 |
if (nodbl == FALSE) |
874 |
ihetero = jatm; |
875 |
} |
876 |
} |
877 |
if (npi >= 2 && ihetero != 0) // got an aromatic ring with heteroatom |
878 |
return TRUE; |
879 |
|
880 |
if (npi == 0) // no double bonds in ring |
881 |
return FALSE; |
882 |
|
883 |
if (npi == 1 && ihetero == 0) |
884 |
return FALSE; |
885 |
|
886 |
if (npi == 1) |
887 |
{ |
888 |
if (db[0] == 1) |
889 |
{ |
890 |
ia = array[2]; |
891 |
ib = array[3]; |
892 |
ic = array[4]; |
893 |
} else if (db[0] == 3) |
894 |
{ |
895 |
ia = array[0]; |
896 |
ib = array[3]; |
897 |
ic = array[4]; |
898 |
} else if (db[0] == 4) |
899 |
{ |
900 |
ia = array[1]; |
901 |
ib = array[2]; |
902 |
ic = array[3]; |
903 |
} else if (db[0] == 5) |
904 |
{ |
905 |
ia = array[0]; |
906 |
ib = array[1]; |
907 |
ic = array[4]; |
908 |
} else if (db[0] == 7) |
909 |
{ |
910 |
ia = array[0]; |
911 |
ib = array[1]; |
912 |
ic = array[2]; |
913 |
} |
914 |
if (ia == ihetero) |
915 |
{ |
916 |
for(i=0; i < rings.nring6; i++) |
917 |
{ |
918 |
for (j=0; j < 6; j++) |
919 |
{ |
920 |
if (rings.r16[i][j] == ib) |
921 |
{ |
922 |
if (flags[ib] & aromatic_mask) |
923 |
return TRUE; |
924 |
} |
925 |
if (rings.r16[i][j] == ic) |
926 |
{ |
927 |
if (flags[ic] & aromatic_mask) |
928 |
return TRUE; |
929 |
} |
930 |
} |
931 |
} |
932 |
} else if (ib == ihetero) |
933 |
{ |
934 |
for(i=0; i < rings.nring6; i++) |
935 |
{ |
936 |
for (j=0; j < 6; j++) |
937 |
{ |
938 |
if (rings.r16[i][j] == ia) |
939 |
{ |
940 |
if (flags[ia] & aromatic_mask) |
941 |
return TRUE; |
942 |
} |
943 |
if (rings.r16[i][j] == ic) |
944 |
{ |
945 |
if (flags[ic] & aromatic_mask) |
946 |
return TRUE; |
947 |
} |
948 |
} |
949 |
} |
950 |
} else if (ic == ihetero) |
951 |
{ |
952 |
for(i=0; i < rings.nring6; i++) |
953 |
{ |
954 |
for (j=0; j < 6; j++) |
955 |
{ |
956 |
if (rings.r16[i][j] == ib) |
957 |
{ |
958 |
if (flags[ib] & aromatic_mask) |
959 |
return TRUE; |
960 |
} |
961 |
if (rings.r16[i][j] == ia) |
962 |
{ |
963 |
if (flags[ia] & aromatic_mask) |
964 |
return TRUE; |
965 |
} |
966 |
} |
967 |
} |
968 |
} |
969 |
} |
970 |
return FALSE; |
971 |
} |
972 |
/* --------------------------------------------------------- */ |
973 |
int aromatic_6(int *array,long int *flags,int *atomnum,int **iat,int **bo) |
974 |
{ |
975 |
int i,j,k, ia,ib, idbl,kdbl; |
976 |
int num, inarray[10]; |
977 |
long int aromatic_mask, mask6; |
978 |
|
979 |
aromatic_mask = (1 << AROMATIC_MASK); |
980 |
mask6 = (1L << RING6); |
981 |
num = 0; |
982 |
for (i=0; i < 10; i++) |
983 |
inarray[i] = FALSE; |
984 |
|
985 |
for (i=0; i < 5; i++) |
986 |
{ |
987 |
ia = array[i]; |
988 |
for (j=i+1; j < 6; j++) |
989 |
{ |
990 |
for (k=0; k < MAXIAT; k++) |
991 |
{ |
992 |
if (iat[ia][k] == array[j]) |
993 |
{ |
994 |
if (bo[ia][k] == 2) |
995 |
{ |
996 |
num++; |
997 |
inarray[i] = TRUE; |
998 |
inarray[j] = TRUE; |
999 |
} |
1000 |
} |
1001 |
} |
1002 |
} |
1003 |
} |
1004 |
if (num == 3) |
1005 |
return TRUE; |
1006 |
|
1007 |
if (num >= 1) |
1008 |
{ |
1009 |
for(i=0; i < 5; i++) |
1010 |
{ |
1011 |
if (inarray[i] == FALSE) |
1012 |
{ |
1013 |
ia = array[i]; |
1014 |
for(j=i+1;j < 6; j++) |
1015 |
{ |
1016 |
if (inarray[j] == FALSE) |
1017 |
{ |
1018 |
ib = array[j]; |
1019 |
if ( (flags[ia] & aromatic_mask) && (flags[ib] & aromatic_mask)) |
1020 |
{ |
1021 |
num++; |
1022 |
if (num == 3) |
1023 |
return TRUE; |
1024 |
} else if (isbond(ia,ib)) |
1025 |
{ |
1026 |
idbl = FALSE; |
1027 |
kdbl = FALSE; |
1028 |
for(k=0; k < MAXIAT; k++) |
1029 |
{ |
1030 |
if (iat[ia][k] !=0 && bo[ia][k] == 2) |
1031 |
{ |
1032 |
if (atomnum[iat[ia][k]] == 6 || atomnum[iat[ia][k]] == 7) |
1033 |
{ |
1034 |
if (flags[iat[ia][k]] & mask6) |
1035 |
idbl = TRUE; |
1036 |
} |
1037 |
} |
1038 |
if (iat[ib][k] !=0 && bo[ib][k] == 2) |
1039 |
{ |
1040 |
if (atomnum[iat[ib][k]] == 6 || atomnum[iat[ib][k]] == 7) |
1041 |
{ |
1042 |
if (flags[iat[ib][k]] & mask6) |
1043 |
kdbl = TRUE; |
1044 |
} |
1045 |
} |
1046 |
} |
1047 |
if (idbl == TRUE && kdbl == TRUE) |
1048 |
{ |
1049 |
num++; |
1050 |
if (num == 3) |
1051 |
return TRUE; |
1052 |
} |
1053 |
} |
1054 |
inarray[i] = TRUE; |
1055 |
inarray[j] = TRUE; |
1056 |
} |
1057 |
} |
1058 |
} |
1059 |
} |
1060 |
} |
1061 |
return FALSE; |
1062 |
} |
1063 |
// ================================== |
1064 |
int check_ring1(int ia) |
1065 |
{ |
1066 |
if (is_ring61(ia)) return TRUE; |
1067 |
if (is_ring51(ia)) return TRUE; |
1068 |
if (is_ring31(ia)) return TRUE; |
1069 |
if (is_ring41(ia)) return TRUE; |
1070 |
return FALSE; |
1071 |
} |