| 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 |
} |
