| 1 |
#include <cstdlib> |
| 2 |
#include <cstdio> |
| 3 |
#include <cstring> |
| 4 |
#include <cmath> |
| 5 |
|
| 6 |
#include "simError.h" |
| 7 |
#include "parse_me.h" |
| 8 |
#include "MakeStamps.hpp" |
| 9 |
#include "Globals.hpp" |
| 10 |
#include "SimInfo.hpp" |
| 11 |
|
| 12 |
#include "sysBuild.hpp" |
| 13 |
#include "bilayerSys.hpp" |
| 14 |
|
| 15 |
// this routine is defined in BASS_interface.cpp |
| 16 |
extern void set_interface_stamps( MakeStamps* ms, Globals* g ); |
| 17 |
|
| 18 |
|
| 19 |
// case asignments |
| 20 |
#define BILAYER 1 |
| 21 |
|
| 22 |
|
| 23 |
char* program_name; |
| 24 |
bassInfo bsInfo; |
| 25 |
void usage(void); |
| 26 |
|
| 27 |
|
| 28 |
int main( int argc, char* argv[]){ |
| 29 |
|
| 30 |
int i,j,k; |
| 31 |
int sysType; |
| 32 |
int done, have_prefix, isRandom; |
| 33 |
char current_flag; |
| 34 |
char* out_prefix; |
| 35 |
char* in_name; |
| 36 |
char* id; |
| 37 |
|
| 38 |
includeLinked* headInc; |
| 39 |
includeLinked* prevInc; |
| 40 |
includeLinked* currInc; |
| 41 |
|
| 42 |
MakeStamps* the_stamps = NULL; |
| 43 |
Globals* the_globals = NULL; |
| 44 |
Component** the_components = NULL; |
| 45 |
LinkedMolStamp* headStamp = NULL; |
| 46 |
LinkedMolStamp* currStamp; |
| 47 |
|
| 48 |
// initialize all functions and variables |
| 49 |
|
| 50 |
initSimError(); |
| 51 |
program_name = argv[0]; |
| 52 |
sysType = -1; |
| 53 |
have_prefix = 0; |
| 54 |
isRandom = 0; |
| 55 |
in_name = NULL; |
| 56 |
headInc = NULL; |
| 57 |
|
| 58 |
bsInfo.includes = NULL; |
| 59 |
bsInfo.componentsNmol = NULL; |
| 60 |
bsInfo.compStamps = NULL; |
| 61 |
bsInfo.havePressure = 0; |
| 62 |
bsInfo.haveTauBarostat = 0; |
| 63 |
bsInfo.haveTauThermostat = 0; |
| 64 |
bsInfo.haveQmass = 0; |
| 65 |
|
| 66 |
headStamp = new LinkedMolStamp(); |
| 67 |
the_stamps = new MakeStamps(); |
| 68 |
the_globals = new Globals(); |
| 69 |
set_interface_stamps( the_stamps, the_globals ); |
| 70 |
|
| 71 |
// parse command line arguments |
| 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], "--bilayer" ) ){ |
| 84 |
if( sysType > 0 ){ |
| 85 |
sprintf( painCave.errMsg, |
| 86 |
"You cannot specify more than one system to build.\n" ); |
| 87 |
painCave.isFatal = 0; |
| 88 |
simError(); |
| 89 |
usage(); |
| 90 |
} |
| 91 |
|
| 92 |
sysType = BILAYER; |
| 93 |
|
| 94 |
i++; |
| 95 |
if( i>=argc ){ |
| 96 |
sprintf( painCave.errMsg, |
| 97 |
"\n" |
| 98 |
"not enough arguments for bilayer\n"); |
| 99 |
painCave.isFatal = 0; |
| 100 |
simError(); |
| 101 |
usage(); |
| 102 |
} |
| 103 |
strcpy( bsInfo.lipidName, argv[i] ); |
| 104 |
|
| 105 |
i++; |
| 106 |
if( i>=argc ){ |
| 107 |
sprintf( painCave.errMsg, |
| 108 |
"\n" |
| 109 |
"not enough arguments for bilayer\n"); |
| 110 |
painCave.isFatal = 0; |
| 111 |
simError(); |
| 112 |
usage(); |
| 113 |
} |
| 114 |
strcpy( bsInfo.waterName, argv[i] ); |
| 115 |
|
| 116 |
} |
| 117 |
|
| 118 |
else{ |
| 119 |
sprintf( painCave.errMsg, |
| 120 |
"Invalid option \"%s\"\n", argv[i] ); |
| 121 |
painCave.isFatal = 0; |
| 122 |
simError(); |
| 123 |
usage(); |
| 124 |
} |
| 125 |
} |
| 126 |
|
| 127 |
else{ |
| 128 |
|
| 129 |
// parse single character options |
| 130 |
|
| 131 |
done =0; |
| 132 |
j = 1; |
| 133 |
current_flag = argv[i][j]; |
| 134 |
while( (current_flag != '\0') && (!done) ){ |
| 135 |
|
| 136 |
switch(current_flag){ |
| 137 |
|
| 138 |
case 'o': |
| 139 |
// -o <prefix> => the output prefix. |
| 140 |
|
| 141 |
i++; |
| 142 |
out_prefix = argv[i]; |
| 143 |
have_prefix = 1; |
| 144 |
done = 1; |
| 145 |
break; |
| 146 |
|
| 147 |
case 'I': |
| 148 |
// -I <include> => the include file. |
| 149 |
|
| 150 |
i++; |
| 151 |
if( headInc == NULL ){ |
| 152 |
headInc = new includeLinked; |
| 153 |
headInc->next = NULL; |
| 154 |
strcpy( headInc->name, argv[i] ); |
| 155 |
} |
| 156 |
else{ |
| 157 |
prevInc = headInc; |
| 158 |
currInc = headInc->next; |
| 159 |
while( currInc != NULL ){ |
| 160 |
prevInc = currInc; |
| 161 |
currInc = prevInc->next; |
| 162 |
} |
| 163 |
currInc = new includeLinked; |
| 164 |
currInc->next = NULL; |
| 165 |
strcpy( currInc->name, argv[i] ); |
| 166 |
prevInc->next = currInc; |
| 167 |
} |
| 168 |
|
| 169 |
done = 1; |
| 170 |
break; |
| 171 |
|
| 172 |
case 'h': |
| 173 |
// -h => give the usage |
| 174 |
|
| 175 |
usage(); |
| 176 |
break; |
| 177 |
|
| 178 |
case 'r': |
| 179 |
// toggle random |
| 180 |
|
| 181 |
isRandom = 1;; |
| 182 |
break; |
| 183 |
|
| 184 |
default: |
| 185 |
sprintf(painCave.errMsg, |
| 186 |
"Bad option \"-%c\"\n", current_flag); |
| 187 |
painCave.isFatal = 0; |
| 188 |
simError(); |
| 189 |
usage(); |
| 190 |
} |
| 191 |
j++; |
| 192 |
current_flag = argv[i][j]; |
| 193 |
} |
| 194 |
} |
| 195 |
} |
| 196 |
|
| 197 |
else{ |
| 198 |
|
| 199 |
if( in_name != NULL ){ |
| 200 |
sprintf( painCave.errMsg, |
| 201 |
"Error at \"%s\", program does not support\n" |
| 202 |
"more than one input file.\n" |
| 203 |
"\n", |
| 204 |
argv[i]); |
| 205 |
painCave.isFatal = 0; |
| 206 |
simError(); |
| 207 |
usage(); |
| 208 |
} |
| 209 |
|
| 210 |
in_name = argv[i]; |
| 211 |
} |
| 212 |
} |
| 213 |
|
| 214 |
if(in_name == NULL){ |
| 215 |
sprintf( painCave.errMsg, |
| 216 |
"No input bass file was specified.\n"); |
| 217 |
painCave.isFatal = 0; |
| 218 |
simError(); |
| 219 |
usage(); |
| 220 |
} |
| 221 |
|
| 222 |
if( sysType < 0 ){ |
| 223 |
sprintf( painCave.errMsg, |
| 224 |
"No system type was specified.\n"); |
| 225 |
painCave.isFatal = 0; |
| 226 |
simError(); |
| 227 |
usage(); |
| 228 |
} |
| 229 |
|
| 230 |
|
| 231 |
// if no output prefix is given default to "donkey". |
| 232 |
|
| 233 |
if( !have_prefix ){ |
| 234 |
out_prefix = strdup( "donkey" ); |
| 235 |
} |
| 236 |
|
| 237 |
// set command line info into the bassInfo struct |
| 238 |
|
| 239 |
bsInfo.outPrefix = out_prefix; |
| 240 |
bsInfo.includes = headInc; |
| 241 |
|
| 242 |
|
| 243 |
// open and parse the bass file. |
| 244 |
|
| 245 |
set_interface_stamps( the_stamps, the_globals ); |
| 246 |
yacc_BASS( in_name ); |
| 247 |
|
| 248 |
// set the easy ones first |
| 249 |
bsInfo.targetTemp = the_globals->getTargetTemp(); |
| 250 |
bsInfo.dt = the_globals->getDt(); |
| 251 |
bsInfo.runTime = the_globals->getRunTime(); |
| 252 |
|
| 253 |
// get the ones we know are there, yet still may need some work. |
| 254 |
bsInfo.nComponents = the_globals->getNComponents(); |
| 255 |
strcpy( bsInfo.forceField, the_globals->getForceField() ); |
| 256 |
|
| 257 |
// get the ensemble: |
| 258 |
strcpy( bsInfo.ensemble, the_globals->getEnsemble() ); |
| 259 |
if( !strcasecmp( bsInfo.ensemble, "NPT" ) ) { |
| 260 |
|
| 261 |
if (the_globals->haveTargetPressure()){ |
| 262 |
bsInfo.targetPressure = the_globals->getTargetPressure(); |
| 263 |
bsInfo.havePressure = 1; |
| 264 |
} |
| 265 |
else { |
| 266 |
sprintf( painCave.errMsg, |
| 267 |
"sysBuild error: If you use the constant pressure\n" |
| 268 |
" ensemble, you must set targetPressure.\n" |
| 269 |
" This was found in the BASS file.\n"); |
| 270 |
painCave.isFatal = 1; |
| 271 |
simError(); |
| 272 |
} |
| 273 |
|
| 274 |
if (the_globals->haveTauThermostat()){ |
| 275 |
bsInfo.tauThermostat = the_globals->getTauThermostat(); |
| 276 |
bsInfo.haveTauThermostat = 1;; |
| 277 |
} |
| 278 |
else if (the_globals->haveQmass()){ |
| 279 |
bsInfo.Qmass = the_globals->getQmass(); |
| 280 |
bsInfo.haveQmass = 1; |
| 281 |
} |
| 282 |
else { |
| 283 |
sprintf( painCave.errMsg, |
| 284 |
"sysBuild error: If you use one of the constant temperature\n" |
| 285 |
" ensembles, you must set either tauThermostat or qMass.\n" |
| 286 |
" Neither of these was found in the BASS file.\n"); |
| 287 |
painCave.isFatal = 1; |
| 288 |
simError(); |
| 289 |
} |
| 290 |
|
| 291 |
if (the_globals->haveTauBarostat()){ |
| 292 |
bsInfo.tauBarostat = the_globals->getTauBarostat(); |
| 293 |
bsInfo.haveTauBarostat = 1; |
| 294 |
} |
| 295 |
else { |
| 296 |
sprintf( painCave.errMsg, |
| 297 |
"sysBuild error: If you use the constant pressure\n" |
| 298 |
" ensemble, you must set tauBarostat.\n" |
| 299 |
" This was found in the BASS file.\n"); |
| 300 |
painCave.isFatal = 1; |
| 301 |
simError(); |
| 302 |
} |
| 303 |
|
| 304 |
} |
| 305 |
else if ( !strcasecmp( bsInfo.ensemble, "NVT") ) { |
| 306 |
|
| 307 |
if (the_globals->haveTauThermostat()){ |
| 308 |
bsInfo.tauThermostat = the_globals->getTauThermostat(); |
| 309 |
bsInfo.haveTauThermostat = 1; |
| 310 |
} |
| 311 |
else if (the_globals->haveQmass()){ |
| 312 |
bsInfo.Qmass = the_globals->getQmass(); |
| 313 |
bsInfo.haveQmass = 1; |
| 314 |
} |
| 315 |
else { |
| 316 |
sprintf( painCave.errMsg, |
| 317 |
"sysBuild error: If you use one of the constant temperature\n" |
| 318 |
" ensembles, you must set either tauThermostat or qMass.\n" |
| 319 |
" Neither of these was found in the BASS file.\n"); |
| 320 |
painCave.isFatal = 1; |
| 321 |
simError(); |
| 322 |
} |
| 323 |
|
| 324 |
} |
| 325 |
else if ( !strcasecmp( bsInfo.ensemble, "NVE") ) { |
| 326 |
|
| 327 |
// nothing special for now |
| 328 |
} |
| 329 |
else { |
| 330 |
sprintf( painCave.errMsg, |
| 331 |
"sysBuild Warning. Unrecognized Ensemble -> %s, " |
| 332 |
"reverting to NVE for this simulation.\n", |
| 333 |
bsInfo.ensemble ); |
| 334 |
painCave.isFatal = 0; |
| 335 |
simError(); |
| 336 |
strcpy( bsInfo.ensemble, "NVE" ); |
| 337 |
} |
| 338 |
|
| 339 |
|
| 340 |
// get the components and calculate the tot_nMol and indvidual n_mol |
| 341 |
|
| 342 |
the_components = the_globals->getComponents(); |
| 343 |
bsInfo.componentsNmol = new int[bsInfo.nComponents]; |
| 344 |
bsInfo.compStamps = new MoleculeStamp*[bsInfo.nComponents]; |
| 345 |
bsInfo.totNmol = 0; |
| 346 |
for( i=0; i<bsInfo.nComponents; i++ ){ |
| 347 |
|
| 348 |
if( !the_components[i]->haveNMol() ){ |
| 349 |
// we have a problem |
| 350 |
sprintf( painCave.errMsg, |
| 351 |
"sysBuild Error. No component NMol" |
| 352 |
" given. Cannot calculate the number of atoms.\n" ); |
| 353 |
painCave.isFatal = 1; |
| 354 |
simError(); |
| 355 |
} |
| 356 |
|
| 357 |
bsInfo.totNmol += the_components[i]->getNMol(); |
| 358 |
bsInfo.componentsNmol[i] = the_components[i]->getNMol(); |
| 359 |
} |
| 360 |
|
| 361 |
// make an array of molecule stamps that match the components used. |
| 362 |
// also extract the used stamps out into a separate linked list |
| 363 |
|
| 364 |
for( i=0; i<bsInfo.nComponents; i++ ){ |
| 365 |
|
| 366 |
id = the_components[i]->getType(); |
| 367 |
bsInfo.compStamps[i] = NULL; |
| 368 |
|
| 369 |
// check to make sure the component isn't already in the list |
| 370 |
|
| 371 |
bsInfo.compStamps[i] = headStamp->match( id ); |
| 372 |
if( bsInfo.compStamps[i] == NULL ){ |
| 373 |
|
| 374 |
// extract the component from the list; |
| 375 |
|
| 376 |
currStamp = the_stamps->extractMolStamp( id ); |
| 377 |
if( currStamp == NULL ){ |
| 378 |
sprintf( painCave.errMsg, |
| 379 |
"sysBuild error: Component \"%s\" was not found in the " |
| 380 |
"list of declared molecules\n", |
| 381 |
id ); |
| 382 |
painCave.isFatal = 1; |
| 383 |
simError(); |
| 384 |
} |
| 385 |
|
| 386 |
headStamp->add( currStamp ); |
| 387 |
bsInfo.compStamps[i] = headStamp->match( id ); |
| 388 |
} |
| 389 |
} |
| 390 |
|
| 391 |
// get and set the boxSize |
| 392 |
|
| 393 |
if( the_globals->haveBox() ){ |
| 394 |
bsInfo.boxX = the_globals->getBox(); |
| 395 |
bsInfo.boxY = the_globals->getBox(); |
| 396 |
bsInfo.boxZ = the_globals->getBox(); |
| 397 |
} |
| 398 |
else if( the_globals->haveDensity() ){ |
| 399 |
|
| 400 |
double vol; |
| 401 |
vol = (double)bsInfo.totNmol / the_globals->getDensity(); |
| 402 |
bsInfo.boxX = pow( vol, ( 1.0 / 3.0 ) ); |
| 403 |
bsInfo.boxY = bsInfo.boxX; |
| 404 |
bsInfo.boxZ = bsInfo.boxY; |
| 405 |
} |
| 406 |
else{ |
| 407 |
if( !the_globals->haveBoxX() ){ |
| 408 |
sprintf( painCave.errMsg, |
| 409 |
"sysBuild error, no periodic BoxX size given.\n" ); |
| 410 |
painCave.isFatal = 1; |
| 411 |
simError(); |
| 412 |
} |
| 413 |
bsInfo.boxX = the_globals->getBoxX(); |
| 414 |
|
| 415 |
if( !the_globals->haveBoxY() ){ |
| 416 |
sprintf( painCave.errMsg, |
| 417 |
"sysBuild error, no periodic BoxY size given.\n" ); |
| 418 |
painCave.isFatal = 1; |
| 419 |
simError(); |
| 420 |
} |
| 421 |
bsInfo.boxY = the_globals->getBoxY(); |
| 422 |
|
| 423 |
if( !the_globals->haveBoxZ() ){ |
| 424 |
sprintf( painCave.errMsg, |
| 425 |
"SimSetup error, no periodic BoxZ size given.\n" ); |
| 426 |
painCave.isFatal = 1; |
| 427 |
simError(); |
| 428 |
} |
| 429 |
bsInfo.boxZ = the_globals->getBoxZ(); |
| 430 |
} |
| 431 |
|
| 432 |
|
| 433 |
//************************************************************ |
| 434 |
// that should be all we need from bass. now to switch to the |
| 435 |
// appropriate system builder. |
| 436 |
// *********************************************************** |
| 437 |
|
| 438 |
|
| 439 |
switch( sysType ){ |
| 440 |
|
| 441 |
case BILAYER: |
| 442 |
|
| 443 |
buildBilayer( isRandom ); |
| 444 |
break; |
| 445 |
|
| 446 |
default: |
| 447 |
sprintf( painCave.errMsg, |
| 448 |
"Unknown system type: %d\n", sysType ); |
| 449 |
painCave.isFatal = 1; |
| 450 |
simError(); |
| 451 |
} |
| 452 |
|
| 453 |
|
| 454 |
|
| 455 |
// clean up memory; |
| 456 |
|
| 457 |
if( headStamp!= NULL ) delete headStamp; |
| 458 |
if( the_stamps != NULL ) delete the_stamps; |
| 459 |
if( the_globals != NULL ) delete the_globals; |
| 460 |
if( the_components != NULL ) delete[] the_components; |
| 461 |
|
| 462 |
if( bsInfo.componentsNmol != NULL ) delete[] bsInfo.componentsNmol; |
| 463 |
if( bsInfo.compStamps != NULL ) delete[] bsInfo.compStamps; |
| 464 |
if( bsInfo.includes != NULL ){ |
| 465 |
prevInc = bsInfo.includes; |
| 466 |
while( prevInc != NULL ){ |
| 467 |
currInc = prevInc->next; |
| 468 |
delete prevInc; |
| 469 |
prevInc = currInc; |
| 470 |
} |
| 471 |
} |
| 472 |
|
| 473 |
return 0; |
| 474 |
} |
| 475 |
|
| 476 |
|
| 477 |
/*************************************************************************** |
| 478 |
* prints out the usage for the command line arguments, then exits. |
| 479 |
***************************************************************************/ |
| 480 |
|
| 481 |
void usage(){ |
| 482 |
(void)fprintf(stdout, |
| 483 |
"The proper usage is: %s [options] <input bass>\n" |
| 484 |
"\n" |
| 485 |
"Options:\n" |
| 486 |
"\n" |
| 487 |
" short:\n" |
| 488 |
" ------\n" |
| 489 |
" -h Display this message\n" |
| 490 |
" -o <prefix> The output prefix\n" |
| 491 |
" -I <include> File name that should be included at the top of the\n" |
| 492 |
" output bass file.\n" |
| 493 |
" -r toggle the random option\n" |
| 494 |
"\n" |
| 495 |
" long:\n" |
| 496 |
" -----\n" |
| 497 |
" --bilayer <lipid> <water> Tries to build a basic bilayer with the specified number\n" |
| 498 |
" of lipids in the input bass file. The bilayer will be\n" |
| 499 |
" surrounded by the number of solvent molecules given\n" |
| 500 |
" in the bass file.\n" |
| 501 |
" -note: combined with \"-r\" the simulation will start\n" |
| 502 |
" the lipids randomly oriented in a sea of waters.\n" |
| 503 |
"\n" |
| 504 |
"\n", |
| 505 |
program_name); |
| 506 |
exit(8); |
| 507 |
} |
