| 1 |
#define EXTERN extern |
| 2 |
|
| 3 |
#include "pcwin.h" |
| 4 |
#include "pcmod.h" |
| 5 |
|
| 6 |
#include "angles.h" |
| 7 |
#include "torsions.h" |
| 8 |
#include "rings.h" |
| 9 |
|
| 10 |
|
| 11 |
int isbond(int, int); |
| 12 |
int isangle(int,int); |
| 13 |
int is_ring31(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 |
void ksort(int, int *); |
| 28 |
void message_alert(char *, char *); |
| 29 |
int is_cyclo6(int, int *); |
| 30 |
|
| 31 |
int is_ring31(int ia) |
| 32 |
{ |
| 33 |
int i,j; |
| 34 |
|
| 35 |
for (i=0; i < rings.nring3; i++) |
| 36 |
{ |
| 37 |
for (j=0; j < 3; j++) |
| 38 |
{ |
| 39 |
if (ia == rings.r13[i][j]) |
| 40 |
{ |
| 41 |
return(TRUE); |
| 42 |
} |
| 43 |
} |
| 44 |
} |
| 45 |
return FALSE; |
| 46 |
} |
| 47 |
/* ============================ */ |
| 48 |
int is_ring41(int ia) |
| 49 |
{ |
| 50 |
int i,j, found; |
| 51 |
|
| 52 |
found = FALSE; |
| 53 |
for (i=0; i < rings.nring4; i++) |
| 54 |
{ |
| 55 |
for (j=0; j < 4; j++) |
| 56 |
{ |
| 57 |
if (ia == rings.r14[i][j]) |
| 58 |
{ |
| 59 |
found = TRUE; |
| 60 |
return (found); |
| 61 |
} |
| 62 |
} |
| 63 |
} |
| 64 |
return (found); |
| 65 |
} |
| 66 |
/* -------------------------------------------------------- */ |
| 67 |
int is_ring42(int ia, int ib) |
| 68 |
{ |
| 69 |
int i,j, k, itmp, jtmp; |
| 70 |
if (ia < ib ) |
| 71 |
{ |
| 72 |
itmp = ia; |
| 73 |
jtmp = ib; |
| 74 |
}else |
| 75 |
{ |
| 76 |
itmp = ib; |
| 77 |
jtmp = ia; |
| 78 |
} |
| 79 |
for (i=0; i < rings.nring4; i++) |
| 80 |
{ |
| 81 |
for (j = 0; j < 3; j++) |
| 82 |
{ |
| 83 |
if ( itmp == rings.r14[i][j]) |
| 84 |
{ |
| 85 |
for (k=j+1; k < 4; k++) |
| 86 |
{ |
| 87 |
if (jtmp == rings.r14[i][k]) |
| 88 |
return(TRUE); |
| 89 |
} |
| 90 |
} |
| 91 |
} |
| 92 |
} |
| 93 |
return(FALSE); |
| 94 |
} |
| 95 |
/* -------------------------------------------------------- */ |
| 96 |
int is_ring43(int ia, int ib, int ic) |
| 97 |
{ |
| 98 |
int i, found; |
| 99 |
int array[5]; |
| 100 |
|
| 101 |
found = FALSE; |
| 102 |
array[0] = ia; |
| 103 |
array[1] = ib; |
| 104 |
array[2] = ic; |
| 105 |
ksort(3,array); |
| 106 |
for (i=0; i < rings.nring4; i++) |
| 107 |
{ |
| 108 |
if ( array[0] == rings.r14[i][0] && rings.r14[i][1] == array[1] && rings.r14[i][2] == array[2]) |
| 109 |
{ |
| 110 |
found = TRUE; |
| 111 |
return(found); |
| 112 |
} |
| 113 |
if ( rings.r14[i][0] == array[0] && rings.r14[i][1] == array[1] && rings.r14[i][3] == array[2]) |
| 114 |
{ |
| 115 |
found = TRUE; |
| 116 |
return(found); |
| 117 |
} |
| 118 |
if ( rings.r14[i][0] == array[0] && rings.r14[i][2] == array[1] && rings.r14[i][3] == array[2]) |
| 119 |
{ |
| 120 |
found = TRUE; |
| 121 |
return(found); |
| 122 |
} |
| 123 |
if ( rings.r14[i][1] == array[0] && rings.r14[i][2] == array[1] && rings.r14[i][3] == array[2]) |
| 124 |
{ |
| 125 |
found = TRUE; |
| 126 |
return(found); |
| 127 |
} |
| 128 |
} |
| 129 |
return(found); |
| 130 |
} |
| 131 |
/* -------------------------------------------------------- */ |
| 132 |
int is_ring44(int *array) |
| 133 |
{ |
| 134 |
int i; |
| 135 |
for (i=0; i < rings.nring4; i++) |
| 136 |
{ |
| 137 |
if (array[0] == rings.r14[i][0] && array[1] == rings.r14[i][1] && |
| 138 |
array[2] == rings.r14[i][2] && array[3] == rings.r14[i][3]) |
| 139 |
return(TRUE); |
| 140 |
} |
| 141 |
return FALSE; |
| 142 |
} |
| 143 |
/* -------------------------------------------------------- */ |
| 144 |
int is_ring51(int ia) |
| 145 |
{ |
| 146 |
int i,j; |
| 147 |
|
| 148 |
for(i=0; i < rings.nring5; i++) |
| 149 |
{ |
| 150 |
for (j=0; j < 5; j++) |
| 151 |
{ |
| 152 |
if (rings.r15[i][j] == ia) |
| 153 |
{ |
| 154 |
return(TRUE); |
| 155 |
} |
| 156 |
} |
| 157 |
} |
| 158 |
return(FALSE); |
| 159 |
} |
| 160 |
/* -------------------------------------------------------- */ |
| 161 |
int is_ring52(int ia, int ib) |
| 162 |
{ |
| 163 |
int i, j,k, itmp, jtmp; |
| 164 |
if (ia < ib) |
| 165 |
{ |
| 166 |
itmp = ia; |
| 167 |
jtmp = ib; |
| 168 |
}else |
| 169 |
{ |
| 170 |
itmp = ib; |
| 171 |
jtmp = ia; |
| 172 |
} |
| 173 |
for (i=0; i < rings.nring5; i++) |
| 174 |
{ |
| 175 |
for (j=0; j < 4; j++) |
| 176 |
{ |
| 177 |
if (itmp == rings.r15[i][j]) |
| 178 |
{ |
| 179 |
for (k=j+1; k < 5; k++) |
| 180 |
{ |
| 181 |
if (jtmp == rings.r15[i][k]) |
| 182 |
return(TRUE); |
| 183 |
} |
| 184 |
} |
| 185 |
} |
| 186 |
} |
| 187 |
return(FALSE); |
| 188 |
} |
| 189 |
/* -------------------------------------------------------- */ |
| 190 |
int is_ring53(int ia, int ib, int ic) |
| 191 |
{ |
| 192 |
int i, j,k,l; |
| 193 |
int array[5]; |
| 194 |
|
| 195 |
array[0] = ia; |
| 196 |
array[1] = ib; |
| 197 |
array[2] = ic; |
| 198 |
ksort(3,array); |
| 199 |
for (i=0; i < rings.nring5; i++) |
| 200 |
{ |
| 201 |
for (j=0; j < 3; j++) |
| 202 |
{ |
| 203 |
if (array[0] == rings.r15[i][j]) |
| 204 |
{ |
| 205 |
for (k=j+1; k < 4; k++) |
| 206 |
{ |
| 207 |
if (array[1] == rings.r15[i][k]) |
| 208 |
{ |
| 209 |
for (l=j+1; l < 5; l++) |
| 210 |
{ |
| 211 |
if (array[2] == rings.r15[i][l]) |
| 212 |
return(TRUE); |
| 213 |
} |
| 214 |
} |
| 215 |
} |
| 216 |
} |
| 217 |
} |
| 218 |
} |
| 219 |
return(FALSE); |
| 220 |
} |
| 221 |
/* -------------------------------------------------------- */ |
| 222 |
int is_ring54(int ia, int ib, int ic, int id) |
| 223 |
{ |
| 224 |
int i; |
| 225 |
int array[5]; |
| 226 |
array[0] = ia; |
| 227 |
array[1] = ib; |
| 228 |
array[2] = ic; |
| 229 |
array[3] = id; |
| 230 |
ksort(4,array); |
| 231 |
for (i=0; i < rings.nring5; i++) |
| 232 |
{ |
| 233 |
if (array[0] == rings.r15[i][0]) |
| 234 |
{ |
| 235 |
if (array[1] == rings.r15[i][1]) |
| 236 |
{ |
| 237 |
if (array[2] == rings.r15[i][2]) |
| 238 |
{ |
| 239 |
if (array[3] == rings.r15[i][3]) |
| 240 |
return(TRUE); |
| 241 |
else if (array[3] == rings.r15[i][4]) |
| 242 |
return(TRUE); |
| 243 |
else |
| 244 |
return(FALSE); |
| 245 |
} else if (array[2] == rings.r15[i][3] && array[3] == rings.r15[i][4]) |
| 246 |
return(TRUE); |
| 247 |
} else if (array[1] == rings.r15[i][2] && |
| 248 |
array[2] == rings.r15[i][3] && array[3] == rings.r15[i][4]) |
| 249 |
return(TRUE); |
| 250 |
|
| 251 |
} else if (array[0] == rings.r15[i][1] && array[1] == rings.r15[i][2] && |
| 252 |
array[2] == rings.r15[i][3] && array[3] == rings.r15[i][4]) |
| 253 |
return(TRUE); |
| 254 |
} |
| 255 |
return (FALSE); |
| 256 |
} |
| 257 |
/* -------------------------------------------------------- */ |
| 258 |
int is_ring55(int *array) |
| 259 |
{ |
| 260 |
int i; |
| 261 |
for(i=0; i < rings.nring5; i++) |
| 262 |
{ |
| 263 |
if ( array[0] == rings.r15[i][0] && array[1] == rings.r15[i][1] && array[2] == rings.r15[i][2] && |
| 264 |
array[3] == rings.r15[i][3] && array[4] == rings.r15[i][4]) |
| 265 |
return(TRUE); |
| 266 |
} |
| 267 |
return (FALSE); |
| 268 |
} |
| 269 |
/* -------------------------------------------------------- */ |
| 270 |
int is_ring61(int ia) |
| 271 |
{ |
| 272 |
int i, j; |
| 273 |
for(i=0; i < rings.nring6; i++) |
| 274 |
{ |
| 275 |
for(j=0; j < 6; j++) |
| 276 |
{ |
| 277 |
if (ia == rings.r16[i][j]) |
| 278 |
return (TRUE); |
| 279 |
} |
| 280 |
} |
| 281 |
return (FALSE); |
| 282 |
} |
| 283 |
/* -------------------------------------------------------- */ |
| 284 |
int is_ring62(int ia, int ib) |
| 285 |
{ |
| 286 |
int i, j,k, itmp, jtmp; |
| 287 |
if (ia < ib) |
| 288 |
{ |
| 289 |
itmp = ia; |
| 290 |
jtmp = ib; |
| 291 |
}else |
| 292 |
{ |
| 293 |
itmp = ib; |
| 294 |
jtmp = ia; |
| 295 |
} |
| 296 |
for (i=0; i < rings.nring6; i++) |
| 297 |
{ |
| 298 |
for (j=0; j < 5; j++) |
| 299 |
{ |
| 300 |
if (itmp == rings.r16[i][j]) |
| 301 |
{ |
| 302 |
for (k=j+1; k < 6; k++) |
| 303 |
{ |
| 304 |
if (jtmp == rings.r16[i][k]) |
| 305 |
return(TRUE); |
| 306 |
} |
| 307 |
} |
| 308 |
} |
| 309 |
} |
| 310 |
return(FALSE); |
| 311 |
} |
| 312 |
/* -------------------------------------------------------- */ |
| 313 |
int is_ring63(int ia, int ib, int ic) |
| 314 |
{ |
| 315 |
int i, j, k, l; |
| 316 |
int array[5]; |
| 317 |
|
| 318 |
array[0] = ia; |
| 319 |
array[1] = ib; |
| 320 |
array[2] = ic; |
| 321 |
ksort(3,array); |
| 322 |
for (i=0; i < rings.nring6; i++) |
| 323 |
{ |
| 324 |
for (j=0; j < 4; j++) |
| 325 |
{ |
| 326 |
if (array[0] == rings.r16[i][j]) |
| 327 |
{ |
| 328 |
for (k=j+1; k < 5; k++) |
| 329 |
{ |
| 330 |
if (array[1] == rings.r16[i][k]) |
| 331 |
{ |
| 332 |
for (l=k+1; l < 6; l++) |
| 333 |
{ |
| 334 |
if (array[2] == rings.r16[i][l]) |
| 335 |
return(TRUE); |
| 336 |
} |
| 337 |
} |
| 338 |
} |
| 339 |
} |
| 340 |
} |
| 341 |
} |
| 342 |
return(FALSE); |
| 343 |
} |
| 344 |
/* -------------------------------------------------------- */ |
| 345 |
int is_ring66(int *array) |
| 346 |
{ |
| 347 |
int i; |
| 348 |
for(i=0; i < rings.nring6; i++) |
| 349 |
{ |
| 350 |
if ( array[0] == rings.r16[i][0] && array[1] == rings.r16[i][1] && array[2] == rings.r16[i][2] && |
| 351 |
array[3] == rings.r16[i][3] && array[4] == rings.r16[i][4] && array[5] == rings.r16[i][5]) |
| 352 |
return(TRUE); |
| 353 |
} |
| 354 |
return (FALSE); |
| 355 |
} |
| 356 |
/* -------------------------------------------------------- */ |
| 357 |
|
| 358 |
void get_rings() |
| 359 |
{ |
| 360 |
int i,j, add_ring, k, l; |
| 361 |
int jatm,katm; |
| 362 |
int array[6]; |
| 363 |
|
| 364 |
rings.nring3 = 0; |
| 365 |
rings.nring4 = 0; |
| 366 |
rings.nring5 = 0; |
| 367 |
rings.nring6 = 0; |
| 368 |
|
| 369 |
// get three membered rings |
| 370 |
for (i=0; i < angles.nang; i++) |
| 371 |
{ |
| 372 |
if (isbond(angles.i13[i][0], angles.i13[i][2])) |
| 373 |
{ |
| 374 |
array[0] = angles.i13[i][0]; |
| 375 |
array[1] = angles.i13[i][1]; |
| 376 |
array[2] = angles.i13[i][2]; |
| 377 |
ksort(3, array); |
| 378 |
add_ring = TRUE; |
| 379 |
for (j = 0; j < rings.nring3; j++) |
| 380 |
{ |
| 381 |
if (array[0] == rings.r13[j][0] && array[1] == rings.r13[j][1] |
| 382 |
&& array[2] == rings.r13[j][2]) |
| 383 |
{ |
| 384 |
add_ring = FALSE; |
| 385 |
break; |
| 386 |
} |
| 387 |
} |
| 388 |
if (add_ring == TRUE) |
| 389 |
{ |
| 390 |
rings.r13[rings.nring3][0] = array[0]; |
| 391 |
rings.r13[rings.nring3][1] = array[1]; |
| 392 |
rings.r13[rings.nring3][2] = array[2]; |
| 393 |
rings.nring3++; |
| 394 |
} |
| 395 |
} |
| 396 |
} |
| 397 |
// get four membered rings |
| 398 |
for(i=1; i <= natom; i++) |
| 399 |
{ |
| 400 |
for(j=0; j < MAXIAT; j++) |
| 401 |
{ |
| 402 |
if (atom[i].iat[j] != 0 && atom[i].bo[j] != 9) |
| 403 |
{ |
| 404 |
jatm = atom[i].iat[j]; |
| 405 |
for (k=0; k < MAXIAT; k++) |
| 406 |
{ |
| 407 |
if (atom[jatm].iat[k] != 0 && atom[jatm].bo[k] != 9 && atom[jatm].iat[k] != i) |
| 408 |
{ |
| 409 |
katm = atom[jatm].iat[k]; |
| 410 |
if (!(isbond(katm,i))) |
| 411 |
{ |
| 412 |
for(l=0; l < MAXIAT; l++) |
| 413 |
{ |
| 414 |
if (atom[katm].iat[l] != 0 && atom[katm].bo[l] != 9 && atom[katm].iat[l] != jatm) |
| 415 |
{ |
| 416 |
if (isbond(i,atom[katm].iat[l]) ) |
| 417 |
{ |
| 418 |
array[0] = i; |
| 419 |
array[1] = jatm; |
| 420 |
array[2] = katm; |
| 421 |
array[3] = atom[katm].iat[l]; |
| 422 |
ksort(4, array); |
| 423 |
if ( is_ring44(array) == FALSE ) |
| 424 |
{ |
| 425 |
rings.r14[rings.nring4][0] = array[0]; |
| 426 |
rings.r14[rings.nring4][1] = array[1]; |
| 427 |
rings.r14[rings.nring4][2] = array[2]; |
| 428 |
rings.r14[rings.nring4][3] = array[3]; |
| 429 |
rings.nring4++; |
| 430 |
} |
| 431 |
} |
| 432 |
} |
| 433 |
} |
| 434 |
} |
| 435 |
} |
| 436 |
} |
| 437 |
} |
| 438 |
} |
| 439 |
} |
| 440 |
// get five membered rings |
| 441 |
for(i=0; i < torsions.ntor; i++) |
| 442 |
{ |
| 443 |
if (!isbond(torsions.i14[i][0],torsions.i14[i][3])) |
| 444 |
{ |
| 445 |
for (j=0; j < MAXIAT; j++) |
| 446 |
{ |
| 447 |
jatm = atom[torsions.i14[i][0]].iat[j]; |
| 448 |
if ( jatm != torsions.i14[i][1] && jatm != torsions.i14[i][2] && jatm != torsions.i14[i][3] ) |
| 449 |
{ |
| 450 |
if (isbond(jatm,torsions.i14[i][3])) |
| 451 |
{ |
| 452 |
array[0] = jatm; |
| 453 |
array[1] = torsions.i14[i][0]; |
| 454 |
array[2] = torsions.i14[i][1]; |
| 455 |
array[3] = torsions.i14[i][2]; |
| 456 |
array[4] = torsions.i14[i][3]; |
| 457 |
ksort(5,array); |
| 458 |
if ( is_ring55(array) == FALSE ) |
| 459 |
{ |
| 460 |
rings.r15[rings.nring5][0] = array[0]; |
| 461 |
rings.r15[rings.nring5][1] = array[1]; |
| 462 |
rings.r15[rings.nring5][2] = array[2]; |
| 463 |
rings.r15[rings.nring5][3] = array[3]; |
| 464 |
rings.r15[rings.nring5][4] = array[4]; |
| 465 |
rings.nring5++; |
| 466 |
if (rings.nring5 >= natom) |
| 467 |
message_alert("Error. Too many 5 membered rings!","ERROR"); |
| 468 |
|
| 469 |
} |
| 470 |
} |
| 471 |
} |
| 472 |
} |
| 473 |
} |
| 474 |
} |
| 475 |
// get six membered rings |
| 476 |
for(i=0; i <= natom; i++) |
| 477 |
{ |
| 478 |
if (atom[i].type != 5 && atom[i].type != 20) |
| 479 |
{ |
| 480 |
if (is_cyclo6(i, array)) |
| 481 |
{ |
| 482 |
ksort(6,array); |
| 483 |
if (is_ring66(array) == FALSE) |
| 484 |
{ |
| 485 |
rings.r16[rings.nring6][0] = array[0]; |
| 486 |
rings.r16[rings.nring6][1] = array[1]; |
| 487 |
rings.r16[rings.nring6][2] = array[2]; |
| 488 |
rings.r16[rings.nring6][3] = array[3]; |
| 489 |
rings.r16[rings.nring6][4] = array[4]; |
| 490 |
rings.r16[rings.nring6][5] = array[5]; |
| 491 |
rings.nring6++; |
| 492 |
if (rings.nring6 >= natom) |
| 493 |
message_alert("Error. Too many 6 membered rings!","ERROR"); |
| 494 |
} |
| 495 |
} |
| 496 |
} |
| 497 |
} |
| 498 |
|
| 499 |
/* if (rings.nring3 != 0) |
| 500 |
fprintf(pcmlogfile,"Number of three membered rings: %d\n",rings.nring3); |
| 501 |
if (rings.nring4 != 0) |
| 502 |
fprintf(pcmlogfile,"Number of four membered rings: %d\n",rings.nring4); |
| 503 |
if (rings.nring5 != 0) |
| 504 |
fprintf(pcmlogfile,"Number of five membered rings: %d\n",rings.nring5); |
| 505 |
if (rings.nring6 != 0) |
| 506 |
fprintf(pcmlogfile,"Number of six membered rings: %d\n",rings.nring6); */ |
| 507 |
|
| 508 |
} |
| 509 |
/* =================================================== */ |
| 510 |
void ksort(int num, int array[]) |
| 511 |
{ |
| 512 |
int i,temp; |
| 513 |
int found; |
| 514 |
|
| 515 |
L_1: |
| 516 |
found = FALSE; |
| 517 |
for (i=0; i < num-1; i++) |
| 518 |
{ |
| 519 |
if (array[i+1] < array[i]) |
| 520 |
{ |
| 521 |
temp = array[i]; |
| 522 |
array[i] = array[i+1]; |
| 523 |
array[i+1] = temp; |
| 524 |
found = TRUE; |
| 525 |
} |
| 526 |
} |
| 527 |
if (found == TRUE) |
| 528 |
goto L_1; |
| 529 |
} |
