| 1 |
#include <iostream> |
| 2 |
#include <stdio.h> |
| 3 |
#include <stdlib.h> |
| 4 |
#include <string.h> |
| 5 |
#include <math.h> |
| 6 |
|
| 7 |
#include "simError.h" |
| 8 |
#include "SimInfo.hpp" |
| 9 |
#include "ReadWrite.hpp" |
| 10 |
#include "SimSetup.hpp" |
| 11 |
|
| 12 |
#include "MoLocator.hpp" |
| 13 |
#include "latticeBuilder.hpp" |
| 14 |
|
| 15 |
|
| 16 |
#define VERSION_MAJOR 0 |
| 17 |
#define VERSION_MINOR 1 |
| 18 |
|
| 19 |
char *programName; /*the name of the program */ |
| 20 |
void usage(void); |
| 21 |
int buildLatticeBilayer( double aLat, |
| 22 |
double bLat, |
| 23 |
double leafSpacing, |
| 24 |
char* waterName, |
| 25 |
char* lipidName); |
| 26 |
using namespace std; |
| 27 |
SimInfo* mainInfo; |
| 28 |
|
| 29 |
int main(int argC,char* argV[]){ |
| 30 |
|
| 31 |
int i,j; // loop counters |
| 32 |
|
| 33 |
char* outPrefix; // the output prefix |
| 34 |
|
| 35 |
char* conversionCheck; |
| 36 |
bool conversionError; |
| 37 |
bool optionError; |
| 38 |
|
| 39 |
char currentFlag; // used in parsing the flags |
| 40 |
bool done = false; // multipurpose boolean |
| 41 |
bool havePrefix; // boolean for the output prefix |
| 42 |
|
| 43 |
char* lipidName; |
| 44 |
char* waterName; |
| 45 |
bool haveWaterName, haveLipidName; |
| 46 |
|
| 47 |
bool haveSpacing, haveAlat, haveBlat; |
| 48 |
double aLat, bLat, leafSpacing; |
| 49 |
|
| 50 |
char* inName; |
| 51 |
|
| 52 |
SimSetup* simInit; |
| 53 |
|
| 54 |
// first things first, all of the initializations |
| 55 |
|
| 56 |
fflush(stdout); |
| 57 |
srand48( 1337 ); // the random number generator. |
| 58 |
initSimError(); // the error handler |
| 59 |
|
| 60 |
outPrefix = NULL; |
| 61 |
inName = NULL; |
| 62 |
|
| 63 |
conversionError = false; |
| 64 |
optionError = false; |
| 65 |
|
| 66 |
havePrefix = false; |
| 67 |
haveAlat = false; |
| 68 |
haveBlat = false; |
| 69 |
haveSpacing = false; |
| 70 |
|
| 71 |
programName = argV[0]; /*save the program name in case we need it*/ |
| 72 |
|
| 73 |
for( i = 1; i < argC; i++){ |
| 74 |
|
| 75 |
if(argV[i][0] =='-'){ |
| 76 |
|
| 77 |
// parse the option |
| 78 |
|
| 79 |
if(argV[i][1] == '-' ){ |
| 80 |
|
| 81 |
// parse long word options |
| 82 |
|
| 83 |
if( !strcmp( argV[i], "--version") ){ |
| 84 |
|
| 85 |
printf("\n" |
| 86 |
"staticProps version %d.%d\n" |
| 87 |
"\n", |
| 88 |
VERSION_MAJOR, VERSION_MINOR ); |
| 89 |
exit(0); |
| 90 |
|
| 91 |
} |
| 92 |
|
| 93 |
else if( !strcmp( argV[i], "--help") ){ |
| 94 |
|
| 95 |
usage(); |
| 96 |
exit(0); |
| 97 |
} |
| 98 |
|
| 99 |
// anything else is an error |
| 100 |
|
| 101 |
else{ |
| 102 |
fprintf( stderr, |
| 103 |
"Invalid option \"%s\"\n", argV[i] ); |
| 104 |
usage(); |
| 105 |
exit(0); |
| 106 |
} |
| 107 |
} |
| 108 |
|
| 109 |
else{ |
| 110 |
|
| 111 |
// parse single character options |
| 112 |
|
| 113 |
done =0; |
| 114 |
j = 1; |
| 115 |
currentFlag = argV[i][j]; |
| 116 |
while( (currentFlag != '\0') && (!done) ){ |
| 117 |
|
| 118 |
switch(currentFlag){ |
| 119 |
|
| 120 |
case 'o': |
| 121 |
// -o <prefix> => the output prefix. |
| 122 |
|
| 123 |
j++; |
| 124 |
currentFlag = argV[i][j]; |
| 125 |
|
| 126 |
if( currentFlag != '\0' ) optionError = true; |
| 127 |
|
| 128 |
if( optionError ){ |
| 129 |
sprintf( painCave.errMsg, |
| 130 |
"\n" |
| 131 |
"The -o flag should end an option sequence.\n" |
| 132 |
" example: -r <outname> *NOT* -or <outname>\n" ); |
| 133 |
usage(); |
| 134 |
painCave.isFatal = 1; |
| 135 |
simError(); |
| 136 |
} |
| 137 |
|
| 138 |
i++; |
| 139 |
if( i>=argC ){ |
| 140 |
sprintf( painCave.errMsg, |
| 141 |
"\n" |
| 142 |
"not enough arguments for -o\n"); |
| 143 |
usage(); |
| 144 |
painCave.isFatal = 1; |
| 145 |
simError(); |
| 146 |
} |
| 147 |
|
| 148 |
outPrefix = argV[i]; |
| 149 |
if( outPrefix[0] == '-' ) optionError = true; |
| 150 |
|
| 151 |
if( optionError ){ |
| 152 |
sprintf( painCave.errMsg, |
| 153 |
"\n" |
| 154 |
"\"%s\" is not a valid out prefix/name.\n" |
| 155 |
"Out prefix/name should not begin with a dash.\n", |
| 156 |
outPrefix ); |
| 157 |
usage(); |
| 158 |
painCave.isFatal = 1; |
| 159 |
simError(); |
| 160 |
} |
| 161 |
|
| 162 |
havePrefix = true; |
| 163 |
done = true; |
| 164 |
break; |
| 165 |
|
| 166 |
case 'l': |
| 167 |
// -l <lipidName> => the lipid name. |
| 168 |
|
| 169 |
j++; |
| 170 |
currentFlag = argV[i][j]; |
| 171 |
|
| 172 |
if( currentFlag != '\0' ) optionError = true; |
| 173 |
|
| 174 |
if( optionError ){ |
| 175 |
sprintf( painCave.errMsg, |
| 176 |
"\n" |
| 177 |
"The -l flag should end an option sequence.\n" |
| 178 |
" example: -rl <lipidName> *NOT* -lr <lipidName>\n" ); |
| 179 |
usage(); |
| 180 |
painCave.isFatal = 1; |
| 181 |
simError(); |
| 182 |
} |
| 183 |
|
| 184 |
i++; |
| 185 |
if( i>=argC ){ |
| 186 |
sprintf( painCave.errMsg, |
| 187 |
"\n" |
| 188 |
"not enough arguments for -l\n"); |
| 189 |
usage(); |
| 190 |
painCave.isFatal = 1; |
| 191 |
simError(); |
| 192 |
} |
| 193 |
|
| 194 |
lipidName = argV[i]; |
| 195 |
if( lipidName[0] == '-' ) optionError = true; |
| 196 |
|
| 197 |
if( optionError ){ |
| 198 |
sprintf( painCave.errMsg, |
| 199 |
"\n" |
| 200 |
"\"%s\" is not a valid lipidName.\n" |
| 201 |
"lipidName should not begin with a dash.\n", |
| 202 |
lipidName ); |
| 203 |
usage(); |
| 204 |
painCave.isFatal = 1; |
| 205 |
simError(); |
| 206 |
} |
| 207 |
|
| 208 |
haveLipidName = true; |
| 209 |
done = true; |
| 210 |
break; |
| 211 |
|
| 212 |
case 'w': |
| 213 |
// -w <waterName> => the water name. |
| 214 |
|
| 215 |
j++; |
| 216 |
currentFlag = argV[i][j]; |
| 217 |
|
| 218 |
if( currentFlag != '\0' ) optionError = true; |
| 219 |
|
| 220 |
if( optionError ){ |
| 221 |
sprintf( painCave.errMsg, |
| 222 |
"\n" |
| 223 |
"The -w flag should end an option sequence.\n" |
| 224 |
" example: -rw <waterName> *NOT* -lw <waterName>\n" ); |
| 225 |
usage(); |
| 226 |
painCave.isFatal = 1; |
| 227 |
simError(); |
| 228 |
} |
| 229 |
|
| 230 |
i++; |
| 231 |
if( i>=argC ){ |
| 232 |
sprintf( painCave.errMsg, |
| 233 |
"\n" |
| 234 |
"not enough arguments for -w\n"); |
| 235 |
usage(); |
| 236 |
painCave.isFatal = 1; |
| 237 |
simError(); |
| 238 |
} |
| 239 |
|
| 240 |
waterName = argV[i]; |
| 241 |
if( waterName[0] == '-' ) optionError = true; |
| 242 |
|
| 243 |
if( optionError ){ |
| 244 |
sprintf( painCave.errMsg, |
| 245 |
"\n" |
| 246 |
"\"%s\" is not a valid waterName.\n" |
| 247 |
"waterName should not begin with a dash.\n", |
| 248 |
waterName ); |
| 249 |
usage(); |
| 250 |
painCave.isFatal = 1; |
| 251 |
simError(); |
| 252 |
} |
| 253 |
|
| 254 |
haveWaterName = true; |
| 255 |
done = true; |
| 256 |
break; |
| 257 |
|
| 258 |
|
| 259 |
case 'h': |
| 260 |
// -h <double> set <double> to the hex lattice spacing |
| 261 |
|
| 262 |
haveAlat = true; |
| 263 |
haveBlat = true; |
| 264 |
j++; |
| 265 |
currentFlag = argV[i][j]; |
| 266 |
|
| 267 |
if( currentFlag != '\0' ) optionError = true; |
| 268 |
|
| 269 |
if( optionError ){ |
| 270 |
sprintf( painCave.errMsg, |
| 271 |
"\n" |
| 272 |
"The -h flag should end an option sequence.\n" |
| 273 |
" example: -sh <double> *NOT* -hs <double>\n" ); |
| 274 |
usage(); |
| 275 |
painCave.isFatal = 1; |
| 276 |
simError(); |
| 277 |
} |
| 278 |
|
| 279 |
i++; |
| 280 |
if( i>=argC ){ |
| 281 |
sprintf( painCave.errMsg, |
| 282 |
"\n" |
| 283 |
"not enough arguments for -h\n"); |
| 284 |
usage(); |
| 285 |
painCave.isFatal = 1; |
| 286 |
simError(); |
| 287 |
} |
| 288 |
|
| 289 |
|
| 290 |
bLat = atof( argV[i] ); |
| 291 |
// bLat = strtod( argV[i], &conversionCheck); |
| 292 |
// if( conversionCheck == argV[i] ) conversionError = true; |
| 293 |
// if( *conversionCheck != '\0' ) conversionError = true; |
| 294 |
|
| 295 |
if( conversionError ){ |
| 296 |
sprintf( painCave.errMsg, |
| 297 |
"Error converting \"%s\" to a double for \"h\".\n", |
| 298 |
argV[i] ); |
| 299 |
usage(); |
| 300 |
painCave.isFatal = 1; |
| 301 |
simError(); |
| 302 |
} |
| 303 |
|
| 304 |
aLat = sqrt( 3.0 ) * bLat; |
| 305 |
|
| 306 |
done = true; |
| 307 |
|
| 308 |
break; |
| 309 |
|
| 310 |
case 'a': |
| 311 |
// -a <double> set <double> to the aLat |
| 312 |
|
| 313 |
haveAlat = true; |
| 314 |
j++; |
| 315 |
currentFlag = argV[i][j]; |
| 316 |
|
| 317 |
if( currentFlag != '\0' ) optionError = true; |
| 318 |
|
| 319 |
if( optionError ){ |
| 320 |
sprintf( painCave.errMsg, |
| 321 |
"\n" |
| 322 |
"The -a flag should end an option sequence.\n" |
| 323 |
" example: -sa <double> *NOT* -as <double>\n" ); |
| 324 |
usage(); |
| 325 |
painCave.isFatal = 1; |
| 326 |
simError(); |
| 327 |
} |
| 328 |
|
| 329 |
i++; |
| 330 |
if( i>=argC ){ |
| 331 |
sprintf( painCave.errMsg, |
| 332 |
"\n" |
| 333 |
"not enough arguments for -a\n"); |
| 334 |
usage(); |
| 335 |
painCave.isFatal = 1; |
| 336 |
simError(); |
| 337 |
} |
| 338 |
|
| 339 |
aLat = atof( argV[i] ); |
| 340 |
// aLat = strtod( argV[i], &conversionCheck); |
| 341 |
// if( conversionCheck == argV[i] ) conversionError = true; |
| 342 |
// if( *conversionCheck != '\0' ) conversionError = true; |
| 343 |
|
| 344 |
if( conversionError ){ |
| 345 |
sprintf( painCave.errMsg, |
| 346 |
"Error converting \"%s\" to a double for \"a\".\n", |
| 347 |
argV[i] ); |
| 348 |
usage(); |
| 349 |
painCave.isFatal = 1; |
| 350 |
simError(); |
| 351 |
} |
| 352 |
|
| 353 |
done = true; |
| 354 |
|
| 355 |
break; |
| 356 |
|
| 357 |
case 'b': |
| 358 |
// -b <double> set <double> to the bLat |
| 359 |
|
| 360 |
haveBlat = true; |
| 361 |
j++; |
| 362 |
currentFlag = argV[i][j]; |
| 363 |
|
| 364 |
if( currentFlag != '\0' ) optionError = true; |
| 365 |
|
| 366 |
if( optionError ){ |
| 367 |
sprintf( painCave.errMsg, |
| 368 |
"\n" |
| 369 |
"The -b flag should end an option sequence.\n" |
| 370 |
" example: -sb <double> *NOT* -bs <double>\n" ); |
| 371 |
usage(); |
| 372 |
painCave.isFatal = 1; |
| 373 |
simError(); |
| 374 |
} |
| 375 |
|
| 376 |
i++; |
| 377 |
if( i>=argC ){ |
| 378 |
sprintf( painCave.errMsg, |
| 379 |
"\n" |
| 380 |
"not enough arguments for -b\n"); |
| 381 |
usage(); |
| 382 |
painCave.isFatal = 1; |
| 383 |
simError(); |
| 384 |
} |
| 385 |
|
| 386 |
bLat = atof( argV[i] ); |
| 387 |
|
| 388 |
// bLat = strtod( argV[i], &conversionCheck); |
| 389 |
// if( conversionCheck == argV[i] ) conversionError = true; |
| 390 |
// if( *conversionCheck != '\0' ) conversionError = true; |
| 391 |
|
| 392 |
if( conversionError ){ |
| 393 |
sprintf( painCave.errMsg, |
| 394 |
"Error converting \"%s\" to a double for \"a\".\n", |
| 395 |
argV[i] ); |
| 396 |
usage(); |
| 397 |
painCave.isFatal = 1; |
| 398 |
simError(); |
| 399 |
} |
| 400 |
|
| 401 |
done = true; |
| 402 |
|
| 403 |
break; |
| 404 |
|
| 405 |
case 's': |
| 406 |
// -s <double> set <double> to the leafSpacing |
| 407 |
|
| 408 |
haveSpacing = true; |
| 409 |
j++; |
| 410 |
currentFlag = argV[i][j]; |
| 411 |
|
| 412 |
if( currentFlag != '\0' ) optionError = true; |
| 413 |
|
| 414 |
if( optionError ){ |
| 415 |
sprintf( painCave.errMsg, |
| 416 |
"\n" |
| 417 |
"The -s flag should end an option sequence.\n" |
| 418 |
" example: -rs <double> *NOT* -sr <double>\n" ); |
| 419 |
usage(); |
| 420 |
painCave.isFatal = 1; |
| 421 |
simError(); |
| 422 |
} |
| 423 |
|
| 424 |
i++; |
| 425 |
if( i>=argC ){ |
| 426 |
sprintf( painCave.errMsg, |
| 427 |
"\n" |
| 428 |
"not enough arguments for -s\n"); |
| 429 |
usage(); |
| 430 |
painCave.isFatal = 1; |
| 431 |
simError(); |
| 432 |
} |
| 433 |
|
| 434 |
leafSpacing = atof( argV[i] ); |
| 435 |
|
| 436 |
// leafSpacing = strtod( argV[i], &conversionCheck); |
| 437 |
// if( conversionCheck == argV[i] ) conversionError = true; |
| 438 |
// if( *conversionCheck != '\0' ) conversionError = true; |
| 439 |
|
| 440 |
if( conversionError ){ |
| 441 |
sprintf( painCave.errMsg, |
| 442 |
"Error converting \"%s\" to a double for \"s\".\n", |
| 443 |
argV[i] ); |
| 444 |
usage(); |
| 445 |
painCave.isFatal = 1; |
| 446 |
simError(); |
| 447 |
} |
| 448 |
|
| 449 |
done = true; |
| 450 |
|
| 451 |
break; |
| 452 |
|
| 453 |
default: |
| 454 |
|
| 455 |
sprintf(painCave.errMsg, |
| 456 |
"\n" |
| 457 |
"Bad option \"-%c\"\n", currentFlag); |
| 458 |
usage(); |
| 459 |
painCave.isFatal = 1; |
| 460 |
simError(); |
| 461 |
} |
| 462 |
j++; |
| 463 |
currentFlag = argV[i][j]; |
| 464 |
} |
| 465 |
} |
| 466 |
} |
| 467 |
|
| 468 |
else{ |
| 469 |
|
| 470 |
if( inName != NULL ){ |
| 471 |
sprintf( painCave.errMsg, |
| 472 |
"Error at \"%s\", program does not currently support\n" |
| 473 |
"more than one input bass file.\n" |
| 474 |
"\n", |
| 475 |
argV[i]); |
| 476 |
usage(); |
| 477 |
painCave.isFatal = 1; |
| 478 |
simError(); |
| 479 |
} |
| 480 |
|
| 481 |
inName = argV[i]; |
| 482 |
|
| 483 |
} |
| 484 |
} |
| 485 |
|
| 486 |
if( inName == NULL ){ |
| 487 |
sprintf( painCave.errMsg, |
| 488 |
"Error, bass file is needed to run.\n" ); |
| 489 |
usage(); |
| 490 |
painCave.isFatal = 1; |
| 491 |
simError(); |
| 492 |
} |
| 493 |
|
| 494 |
// if no output prefix is given default to "donkey". |
| 495 |
|
| 496 |
if( !havePrefix ){ |
| 497 |
outPrefix = strdup( "donkey" ); |
| 498 |
} |
| 499 |
|
| 500 |
|
| 501 |
if( !haveWaterName ){ |
| 502 |
sprintf( painCave.errMsg, |
| 503 |
"Error, the water name is needed to run.\n" |
| 504 |
); |
| 505 |
usage(); |
| 506 |
painCave.isFatal = 1; |
| 507 |
simError(); |
| 508 |
} |
| 509 |
|
| 510 |
if( !haveLipidName ){ |
| 511 |
sprintf( painCave.errMsg, |
| 512 |
"Error, the lipid name is needed to run.\n" |
| 513 |
); |
| 514 |
usage(); |
| 515 |
painCave.isFatal = 1; |
| 516 |
simError(); |
| 517 |
} |
| 518 |
|
| 519 |
if( !haveAlat ){ |
| 520 |
sprintf( painCave.errMsg, |
| 521 |
"Error, the hexagonal lattice parameter, a, is needed to run.\n" |
| 522 |
); |
| 523 |
usage(); |
| 524 |
painCave.isFatal = 1; |
| 525 |
simError(); |
| 526 |
} |
| 527 |
|
| 528 |
if( !haveBlat ){ |
| 529 |
sprintf( painCave.errMsg, |
| 530 |
"Error, the hexagonal lattice parameter, b, is needed to run.\n" |
| 531 |
); |
| 532 |
usage(); |
| 533 |
painCave.isFatal = 1; |
| 534 |
simError(); |
| 535 |
} |
| 536 |
|
| 537 |
|
| 538 |
if( !haveSpacing ){ |
| 539 |
sprintf( painCave.errMsg, |
| 540 |
"Error, the leaf spaceing is needed to run.\n" |
| 541 |
); |
| 542 |
usage(); |
| 543 |
painCave.isFatal = 1; |
| 544 |
simError(); |
| 545 |
} |
| 546 |
|
| 547 |
mainInfo = new SimInfo(); |
| 548 |
simInit = new SimSetup(); |
| 549 |
simInit->setSimInfo( mainInfo ); |
| 550 |
simInit->suspendInit(); |
| 551 |
simInit->parseFile( inName ); |
| 552 |
simInit->createSim(); |
| 553 |
|
| 554 |
delete simInit; |
| 555 |
|
| 556 |
sprintf( mainInfo->statusName, "%s.stat", outPrefix ); |
| 557 |
sprintf( mainInfo->sampleName, "%s.dump", outPrefix ); |
| 558 |
sprintf( mainInfo->finalName, "%s.init", outPrefix ); |
| 559 |
|
| 560 |
buildLatticeBilayer( aLat, bLat, leafSpacing, waterName, lipidName ); |
| 561 |
|
| 562 |
return 0; |
| 563 |
} |
| 564 |
|
| 565 |
int buildLatticeBilayer(double aLat, |
| 566 |
double bLat, |
| 567 |
double leafSpacing, |
| 568 |
char* waterName, |
| 569 |
char* lipidName){ |
| 570 |
|
| 571 |
typedef struct{ |
| 572 |
double rot[3][3]; |
| 573 |
double pos[3]; |
| 574 |
} coord; |
| 575 |
|
| 576 |
const double waterRho = 0.0334; // number density per cubic angstrom |
| 577 |
const double waterVol = 4.0 / waterRho; // volume occupied by 4 waters |
| 578 |
|
| 579 |
double waterCell[3]; |
| 580 |
|
| 581 |
double *posX, *posY, *posZ; |
| 582 |
double pos[3], posA[3], posB[3]; |
| 583 |
|
| 584 |
const double waterFudge = 5.0; |
| 585 |
|
| 586 |
int i,j,k,l; |
| 587 |
int nAtoms, atomIndex, molIndex, molID; |
| 588 |
int* molSeq; |
| 589 |
int* molMap; |
| 590 |
int* molStart; |
| 591 |
int testTot, done; |
| 592 |
int nCells, nCellsX, nCellsY, nCellsZ; |
| 593 |
int nx, ny; |
| 594 |
double boxX, boxY, boxZ; |
| 595 |
double theta, phi, psi; |
| 596 |
int which; |
| 597 |
int targetWaters; |
| 598 |
|
| 599 |
Atom** atoms; |
| 600 |
SimInfo* simnfo; |
| 601 |
SimInfo* testInfo; |
| 602 |
coord testSite; |
| 603 |
SimState* theConfig; |
| 604 |
DumpWriter* writer; |
| 605 |
|
| 606 |
MoleculeStamp* lipidStamp; |
| 607 |
MoleculeStamp* waterStamp; |
| 608 |
MoLocator *lipidLocate; |
| 609 |
MoLocator *waterLocate; |
| 610 |
int foundLipid, foundWater; |
| 611 |
int nLipids, lipidNatoms, nWaters, waterNatoms; |
| 612 |
int targetNlipids, targetNwaters; |
| 613 |
double targetWaterLipidRatio; |
| 614 |
double maxZ, minZ, zHeight; |
| 615 |
double maxY, minY; |
| 616 |
double maxX, minX; |
| 617 |
|
| 618 |
molStart = NULL; |
| 619 |
|
| 620 |
// create the simInfo objects |
| 621 |
|
| 622 |
simnfo = new SimInfo; |
| 623 |
|
| 624 |
// set the the lipidStamp |
| 625 |
|
| 626 |
foundLipid = 0; |
| 627 |
foundWater = 0; |
| 628 |
|
| 629 |
for(i=0; i<mainInfo->nComponents; i++){ |
| 630 |
|
| 631 |
if( !strcmp( mainInfo->compStamps[i]->getID(), lipidName ) ){ |
| 632 |
|
| 633 |
foundLipid = 1; |
| 634 |
lipidStamp = mainInfo->compStamps[i]; |
| 635 |
targetNlipids = mainInfo->componentsNmol[i]; |
| 636 |
lipidNatoms = lipidStamp->getNAtoms(); |
| 637 |
} |
| 638 |
if( !strcmp( mainInfo->compStamps[i]->getID(), waterName ) ){ |
| 639 |
|
| 640 |
foundWater = 1; |
| 641 |
|
| 642 |
waterStamp = mainInfo->compStamps[i]; |
| 643 |
targetNwaters = mainInfo->componentsNmol[i]; |
| 644 |
waterNatoms = waterStamp->getNAtoms(); |
| 645 |
} |
| 646 |
} |
| 647 |
if( !foundLipid ){ |
| 648 |
sprintf(painCave.errMsg, |
| 649 |
"latticeBilayer error: Could not find lipid \"%s\" in the bass file.\n", |
| 650 |
lipidName ); |
| 651 |
painCave.isFatal = 1; |
| 652 |
simError(); |
| 653 |
} |
| 654 |
if( !foundWater ){ |
| 655 |
sprintf(painCave.errMsg, |
| 656 |
"latticeBilayer error: Could not find solvent \"%s\" in the bass file.\n", |
| 657 |
waterName ); |
| 658 |
painCave.isFatal = 1; |
| 659 |
simError(); |
| 660 |
} |
| 661 |
|
| 662 |
//create the Molocator arrays |
| 663 |
|
| 664 |
lipidLocate = new MoLocator( lipidStamp ); |
| 665 |
waterLocate = new MoLocator( waterStamp ); |
| 666 |
|
| 667 |
// gather info about the lipid |
| 668 |
|
| 669 |
testInfo = new SimInfo(); |
| 670 |
testInfo->n_atoms = lipidNatoms; |
| 671 |
theConfig = testInfo->getConfiguration(); |
| 672 |
theConfig->createArrays( lipidNatoms ); |
| 673 |
testInfo->atoms = new Atom*[lipidNatoms]; |
| 674 |
atoms = testInfo->atoms; |
| 675 |
|
| 676 |
testSite.pos[0] = 0.0; |
| 677 |
testSite.pos[1] = 0.0; |
| 678 |
testSite.pos[2] = 0.0; |
| 679 |
|
| 680 |
theta = 0.0; |
| 681 |
phi = 0.0; |
| 682 |
psi = 0.0; |
| 683 |
|
| 684 |
getEulerRot(theta, phi, psi, testSite.rot ); |
| 685 |
lipidLocate->placeMol( testSite.pos, testSite.rot, atoms, 0, theConfig ); |
| 686 |
|
| 687 |
minZ = 0.0; |
| 688 |
maxZ = 0.0; |
| 689 |
double myPos[3]; |
| 690 |
for(i=0;i<lipidNatoms;i++){ |
| 691 |
atoms[i]->getPos( myPos ); |
| 692 |
minZ = (minZ > myPos[2]) ? myPos[2] : minZ; |
| 693 |
maxZ = (maxZ < myPos[2]) ? myPos[2] : maxZ; |
| 694 |
} |
| 695 |
zHeight = maxZ - minZ; |
| 696 |
|
| 697 |
nCells = (int) sqrt( (double)targetNlipids * bLat / (4.0 * aLat) ); |
| 698 |
|
| 699 |
nx = nCells; |
| 700 |
ny = (int) ((double)nCells * aLat / bLat); |
| 701 |
|
| 702 |
boxX = nx * aLat; |
| 703 |
boxY = ny * bLat; |
| 704 |
|
| 705 |
nLipids = 4 * nx * ny; |
| 706 |
coord* lipidSites = new coord[nLipids]; |
| 707 |
|
| 708 |
phi = 0.0; |
| 709 |
psi = 0.0; |
| 710 |
|
| 711 |
which = 0; |
| 712 |
|
| 713 |
for (i = 0; i < nx; i++) { |
| 714 |
for (j = 0; j < ny; j++ ) { |
| 715 |
for (k = 0; k < 2; k++) { |
| 716 |
|
| 717 |
lipidSites[which].pos[0] = (double)i * aLat; |
| 718 |
lipidSites[which].pos[1] = (double)j * bLat; |
| 719 |
lipidSites[which].pos[2] = (2.0* (double)k - 1.0) * |
| 720 |
((leafSpacing / 2.0) - maxZ); |
| 721 |
|
| 722 |
theta = (1.0 - (double)k) * M_PI; |
| 723 |
|
| 724 |
getEulerRot( theta, phi, psi, lipidSites[which].rot ); |
| 725 |
|
| 726 |
which++; |
| 727 |
|
| 728 |
lipidSites[which].pos[0] = aLat * ((double)i + 0.5); |
| 729 |
lipidSites[which].pos[1] = bLat * ((double)j + 0.5); |
| 730 |
lipidSites[which].pos[2] = (2.0* (double)k - 1.0) * |
| 731 |
((leafSpacing / 2.0) - maxZ); |
| 732 |
|
| 733 |
theta = (1.0 - (double)k) * M_PI; |
| 734 |
|
| 735 |
getEulerRot( theta, phi, psi, lipidSites[which].rot ); |
| 736 |
|
| 737 |
which++; |
| 738 |
} |
| 739 |
} |
| 740 |
} |
| 741 |
|
| 742 |
targetWaterLipidRatio = (double)targetNwaters / (double)targetNlipids; |
| 743 |
|
| 744 |
targetWaters = targetWaterLipidRatio * nLipids; |
| 745 |
|
| 746 |
// guess the size of the water box |
| 747 |
|
| 748 |
nCellsX = (int)ceil(boxX / pow(waterVol, ( 1.0 / 3.0 )) ); |
| 749 |
nCellsY = (int)ceil(boxY / pow(waterVol, ( 1.0 / 3.0 )) ); |
| 750 |
|
| 751 |
done = 0; |
| 752 |
nCellsZ = 0; |
| 753 |
while( !done ){ |
| 754 |
|
| 755 |
nCellsZ++; |
| 756 |
testTot = 4 * nCellsX * nCellsY * nCellsZ; |
| 757 |
|
| 758 |
if( testTot >= targetWaters ) done = 1; |
| 759 |
} |
| 760 |
|
| 761 |
nWaters = nCellsX * nCellsY * nCellsZ * 4; |
| 762 |
|
| 763 |
// calc current system size; |
| 764 |
|
| 765 |
nAtoms = 0; |
| 766 |
molIndex = 0; |
| 767 |
if(molStart != NULL ) delete[] molStart; |
| 768 |
molStart = new int[nLipids]; |
| 769 |
|
| 770 |
for(j=0; j<nLipids; j++){ |
| 771 |
molStart[molIndex] = nAtoms; |
| 772 |
molIndex++; |
| 773 |
nAtoms += lipidNatoms; |
| 774 |
} |
| 775 |
|
| 776 |
testInfo->n_atoms = nAtoms; |
| 777 |
theConfig = testInfo->getConfiguration(); |
| 778 |
theConfig->destroyArrays(); |
| 779 |
theConfig->createArrays( nAtoms ); |
| 780 |
testInfo->atoms = new Atom*[nAtoms]; |
| 781 |
atoms = testInfo->atoms; |
| 782 |
|
| 783 |
molIndex = 0; |
| 784 |
for(i=0; i<nLipids; i++ ){ |
| 785 |
lipidLocate->placeMol( lipidSites[i].pos, lipidSites[i].rot, atoms, |
| 786 |
molStart[molIndex], theConfig ); |
| 787 |
molIndex++; |
| 788 |
} |
| 789 |
|
| 790 |
atoms[0]->getPos( myPos ); |
| 791 |
|
| 792 |
maxX = myPos[0]; |
| 793 |
minX = myPos[0]; |
| 794 |
|
| 795 |
maxY = myPos[1]; |
| 796 |
minY = myPos[1]; |
| 797 |
|
| 798 |
maxZ = myPos[2]; |
| 799 |
minZ = myPos[2]; |
| 800 |
|
| 801 |
for(i=0;i<nAtoms;i++){ |
| 802 |
atoms[i]->getPos( myPos ); |
| 803 |
minX = (minX > myPos[0]) ? myPos[0] : minX; |
| 804 |
maxX = (maxX < myPos[0]) ? myPos[0] : maxX; |
| 805 |
|
| 806 |
minY = (minY > myPos[1]) ? myPos[1] : minY; |
| 807 |
maxY = (maxY < myPos[1]) ? myPos[1] : maxY; |
| 808 |
|
| 809 |
minZ = (minZ > myPos[2]) ? myPos[2] : minZ; |
| 810 |
maxZ = (maxZ < myPos[2]) ? myPos[2] : maxZ; |
| 811 |
} |
| 812 |
|
| 813 |
boxX = (maxX - minX)+2.0; |
| 814 |
boxY = (maxY - minY)+2.0; |
| 815 |
boxZ = (maxZ - minZ)+2.0; |
| 816 |
|
| 817 |
double centerX, centerY, centerZ; |
| 818 |
|
| 819 |
centerX = ((maxX - minX) / 2.0) + minX; |
| 820 |
centerY = ((maxY - minY) / 2.0) + minY; |
| 821 |
centerZ = ((maxZ - minZ) / 2.0) + minZ; |
| 822 |
|
| 823 |
// set up water coordinates |
| 824 |
|
| 825 |
coord* waterSites = new coord[nWaters]; |
| 826 |
|
| 827 |
waterCell[0] = boxX / nCellsX; |
| 828 |
waterCell[1] = boxY / nCellsY; |
| 829 |
waterCell[2] = 4.0 / (waterRho * waterCell[0] * waterCell[1]); |
| 830 |
|
| 831 |
Lattice *myORTHO; |
| 832 |
myORTHO = new Lattice( ORTHORHOMBIC_LATTICE_TYPE, waterCell); |
| 833 |
myORTHO->setStartZ( maxZ + waterFudge); |
| 834 |
|
| 835 |
// create an fcc lattice in the water box. |
| 836 |
|
| 837 |
which = 0; |
| 838 |
for( i=0; i < nCellsX; i++ ){ |
| 839 |
for( j=0; j < nCellsY; j++ ){ |
| 840 |
for( k=0; k < nCellsZ; k++ ){ |
| 841 |
|
| 842 |
myORTHO->getLatticePoints(&posX, &posY, &posZ, i, j, k); |
| 843 |
for(l=0; l<4; l++){ |
| 844 |
waterSites[which].pos[0] = posX[l]; |
| 845 |
waterSites[which].pos[1] = posY[l]; |
| 846 |
waterSites[which].pos[2] = posZ[l]; |
| 847 |
getRandomRot( waterSites[which].rot ); |
| 848 |
which++; |
| 849 |
} |
| 850 |
} |
| 851 |
} |
| 852 |
} |
| 853 |
|
| 854 |
// calc the system sizes |
| 855 |
|
| 856 |
nAtoms = 0; |
| 857 |
molIndex = 0; |
| 858 |
if(molStart != NULL ) delete[] molStart; |
| 859 |
molStart = new int[nLipids + nWaters]; |
| 860 |
|
| 861 |
for(j=0; j<nLipids; j++){ |
| 862 |
molStart[molIndex] = nAtoms; |
| 863 |
molIndex++; |
| 864 |
nAtoms += lipidNatoms; |
| 865 |
} |
| 866 |
|
| 867 |
for(j=0; j<nWaters; j++){ |
| 868 |
molStart[molIndex] = nAtoms; |
| 869 |
molIndex++; |
| 870 |
nAtoms += waterNatoms; |
| 871 |
} |
| 872 |
|
| 873 |
testInfo->n_atoms = nAtoms; |
| 874 |
theConfig = testInfo->getConfiguration(); |
| 875 |
theConfig->destroyArrays(); |
| 876 |
theConfig->createArrays( nAtoms ); |
| 877 |
testInfo->atoms = new Atom*[nAtoms]; |
| 878 |
atoms = testInfo->atoms; |
| 879 |
|
| 880 |
molIndex = 0; |
| 881 |
for(i=0; i<nLipids; i++ ){ |
| 882 |
lipidLocate->placeMol( lipidSites[i].pos, lipidSites[i].rot, atoms, |
| 883 |
molStart[molIndex], theConfig ); |
| 884 |
molIndex++; |
| 885 |
} |
| 886 |
|
| 887 |
for(i=0; i<nWaters; i++){ |
| 888 |
|
| 889 |
getRandomRot( waterSites[i].rot ); |
| 890 |
waterLocate->placeMol( waterSites[i].pos, waterSites[i].rot, atoms, |
| 891 |
molStart[molIndex], theConfig ); |
| 892 |
molIndex++; |
| 893 |
} |
| 894 |
|
| 895 |
atoms[0]->getPos( myPos ); |
| 896 |
maxZ = myPos[2]; |
| 897 |
minZ = myPos[2]; |
| 898 |
for(i=0;i<nAtoms;i++){ |
| 899 |
atoms[i]->getPos( myPos ); |
| 900 |
minZ = (minZ > myPos[2]) ? myPos[2] : minZ; |
| 901 |
maxZ = (maxZ < myPos[2]) ? myPos[2] : maxZ; |
| 902 |
} |
| 903 |
boxZ = (maxZ - (minZ - waterFudge / 2.0)); |
| 904 |
|
| 905 |
// create the real Atom arrays |
| 906 |
|
| 907 |
theConfig = simnfo->getConfiguration(); |
| 908 |
theConfig->createArrays( nAtoms ); |
| 909 |
simnfo->atoms = new Atom*[nAtoms]; |
| 910 |
simnfo->n_atoms = nAtoms; |
| 911 |
atoms = simnfo->atoms; |
| 912 |
|
| 913 |
// wrap back to <0,0,0> as center |
| 914 |
|
| 915 |
double Hmat[3][3]; |
| 916 |
|
| 917 |
Hmat[0][0] = boxX; |
| 918 |
Hmat[0][1] = 0.0; |
| 919 |
Hmat[0][2] = 0.0; |
| 920 |
|
| 921 |
Hmat[1][0] = 0.0; |
| 922 |
Hmat[1][1] = boxY; |
| 923 |
Hmat[1][2] = 0.0; |
| 924 |
|
| 925 |
Hmat[2][0] = 0.0; |
| 926 |
Hmat[2][1] = 0.0; |
| 927 |
Hmat[2][2] = boxZ; |
| 928 |
|
| 929 |
mainInfo->setBoxM( Hmat ); |
| 930 |
simnfo->setBoxM( Hmat ); |
| 931 |
|
| 932 |
for(j=0;j<nLipids;j++){ |
| 933 |
|
| 934 |
lipidSites[j].pos[0] -= centerX; |
| 935 |
lipidSites[j].pos[1] -= centerY; |
| 936 |
lipidSites[j].pos[2] -= centerZ; |
| 937 |
|
| 938 |
simnfo->wrapVector( lipidSites[j].pos ); |
| 939 |
} |
| 940 |
|
| 941 |
for(j=0;j<nWaters;j++){ |
| 942 |
|
| 943 |
waterSites[j].pos[0] -= centerX; |
| 944 |
waterSites[j].pos[1] -= centerY; |
| 945 |
waterSites[j].pos[2] -= centerZ; |
| 946 |
|
| 947 |
simnfo->wrapVector( waterSites[j].pos ); |
| 948 |
} |
| 949 |
|
| 950 |
// initialize lipid positions |
| 951 |
|
| 952 |
molIndex = 0; |
| 953 |
for(i=0; i<nLipids; i++ ){ |
| 954 |
lipidLocate->placeMol( lipidSites[i].pos, lipidSites[i].rot, atoms, |
| 955 |
molStart[molIndex], theConfig ); |
| 956 |
molIndex++; |
| 957 |
} |
| 958 |
|
| 959 |
// initialize the water positions |
| 960 |
|
| 961 |
for(i=0; i<nWaters; i++){ |
| 962 |
|
| 963 |
getRandomRot( waterSites[i].rot ); |
| 964 |
waterLocate->placeMol( waterSites[i].pos, waterSites[i].rot, atoms, |
| 965 |
molStart[molIndex], theConfig ); |
| 966 |
molIndex++; |
| 967 |
} |
| 968 |
|
| 969 |
strcpy( simnfo->sampleName, mainInfo->sampleName ); |
| 970 |
strcpy( simnfo->finalName, mainInfo->finalName ); |
| 971 |
|
| 972 |
// set up the writer and write out |
| 973 |
|
| 974 |
writer = new DumpWriter( simnfo ); |
| 975 |
writer->writeFinal( 0.0 ); |
| 976 |
|
| 977 |
std::cout << "\n" |
| 978 |
<< "----------------------------------------\n" |
| 979 |
<< "\n" |
| 980 |
<< " final nLipids = " << nLipids << "\n" |
| 981 |
<< " final nWaters = " << nWaters << "\n" |
| 982 |
<< "\n"; |
| 983 |
|
| 984 |
return 1; |
| 985 |
} |
| 986 |
|
| 987 |
|
| 988 |
/*************************************************************************** |
| 989 |
* prints out the usage for the command line arguments, then exits. |
| 990 |
***************************************************************************/ |
| 991 |
|
| 992 |
void usage(){ |
| 993 |
(void)fprintf(stdout, |
| 994 |
"\n" |
| 995 |
"The proper usage is: %s [options] <input_file>\n" |
| 996 |
"\n" |
| 997 |
"Options:\n" |
| 998 |
"\n" |
| 999 |
" short:\n" |
| 1000 |
" ------\n" |
| 1001 |
" -o <name> The output prefix\n" |
| 1002 |
" -l <lipidName> The name of the lipid molecule specified in the BASS file.\n" |
| 1003 |
" -w <waterName> The name of the water molecule specified in the BASS file.\n" |
| 1004 |
" -s <double> The leaf spaceing of the bilayer.\n" |
| 1005 |
" -a <double> The hexagonal lattice constant, a, for the bilayer leaf.\n" |
| 1006 |
" -b <double> The hexagonal lattice constant, b, for the bilayer leaf.\n" |
| 1007 |
" -h <double> Use to set a and b for a normal hex lattice with spacing <double>\n" |
| 1008 |
|
| 1009 |
"\n" |
| 1010 |
" long:\n" |
| 1011 |
" -----\n" |
| 1012 |
|
| 1013 |
" --version displays the version number\n" |
| 1014 |
" --help displays this help message.\n" |
| 1015 |
"\n" |
| 1016 |
"\n", |
| 1017 |
programName); |
| 1018 |
} |
