| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#define _LARGEFILE_SOURCE64 |
| 342 |
|
|
| 343 |
|
nTokens = tokenizer.countTokens(); |
| 344 |
|
|
| 345 |
< |
if (nTokens < 2) { |
| 345 |
> |
if (nTokens < 2) { |
| 346 |
|
sprintf(painCave.errMsg, |
| 347 |
|
"DumpReader Error: Not enough Tokens.\n%s\n", line.c_str()); |
| 348 |
|
painCave.isFatal = 1; |
| 359 |
|
std::string type = tokenizer.nextToken(); |
| 360 |
|
int size = type.size(); |
| 361 |
|
|
| 362 |
+ |
size_t found; |
| 363 |
+ |
|
| 364 |
+ |
if (needPos_) { |
| 365 |
+ |
found = type.find("p"); |
| 366 |
+ |
if (found == std::string::npos) { |
| 367 |
+ |
sprintf(painCave.errMsg, |
| 368 |
+ |
"DumpReader Error: StuntDouble %d has no Position\n" |
| 369 |
+ |
"\tField (\"p\") specified.\n%s\n", index, |
| 370 |
+ |
line.c_str()); |
| 371 |
+ |
painCave.isFatal = 1; |
| 372 |
+ |
simError(); |
| 373 |
+ |
} |
| 374 |
+ |
} |
| 375 |
+ |
|
| 376 |
+ |
if (integrableObject->isDirectional()) { |
| 377 |
+ |
if (needQuaternion_) { |
| 378 |
+ |
found = type.find("q"); |
| 379 |
+ |
if (found == std::string::npos) { |
| 380 |
+ |
sprintf(painCave.errMsg, |
| 381 |
+ |
"DumpReader Error: Directional StuntDouble %d has no\n" |
| 382 |
+ |
"\tQuaternion Field (\"q\") specified.\n%s\n", index, |
| 383 |
+ |
line.c_str()); |
| 384 |
+ |
painCave.isFatal = 1; |
| 385 |
+ |
simError(); |
| 386 |
+ |
} |
| 387 |
+ |
} |
| 388 |
+ |
} |
| 389 |
+ |
|
| 390 |
|
for(int i = 0; i < size; ++i) { |
| 391 |
|
switch(type[i]) { |
| 392 |
|
|
| 465 |
|
torque[1] = tokenizer.nextTokenAsDouble(); |
| 466 |
|
torque[2] = tokenizer.nextTokenAsDouble(); |
| 467 |
|
integrableObject->setTrq(torque); |
| 468 |
+ |
break; |
| 469 |
+ |
} |
| 470 |
+ |
case 'u' : { |
| 471 |
+ |
|
| 472 |
+ |
RealType particlePot; |
| 473 |
+ |
particlePot = tokenizer.nextTokenAsDouble(); |
| 474 |
+ |
integrableObject->setParticlePot(particlePot); |
| 475 |
|
break; |
| 476 |
|
} |
| 477 |
+ |
case 'c' : { |
| 478 |
+ |
|
| 479 |
+ |
RealType flucQPos; |
| 480 |
+ |
flucQPos = tokenizer.nextTokenAsDouble(); |
| 481 |
+ |
integrableObject->setFlucQPos(flucQPos); |
| 482 |
+ |
break; |
| 483 |
+ |
} |
| 484 |
+ |
case 'w' : { |
| 485 |
+ |
|
| 486 |
+ |
RealType flucQVel; |
| 487 |
+ |
flucQVel = tokenizer.nextTokenAsDouble(); |
| 488 |
+ |
integrableObject->setFlucQVel(flucQVel); |
| 489 |
+ |
break; |
| 490 |
+ |
} |
| 491 |
+ |
case 'g' : { |
| 492 |
+ |
|
| 493 |
+ |
RealType flucQFrc; |
| 494 |
+ |
flucQFrc = tokenizer.nextTokenAsDouble(); |
| 495 |
+ |
integrableObject->setFlucQFrc(flucQFrc); |
| 496 |
+ |
break; |
| 497 |
+ |
} |
| 498 |
+ |
case 'e' : { |
| 499 |
+ |
|
| 500 |
+ |
Vector3d eField; |
| 501 |
+ |
eField[0] = tokenizer.nextTokenAsDouble(); |
| 502 |
+ |
eField[1] = tokenizer.nextTokenAsDouble(); |
| 503 |
+ |
eField[2] = tokenizer.nextTokenAsDouble(); |
| 504 |
+ |
integrableObject->setElectricField(eField); |
| 505 |
+ |
break; |
| 506 |
+ |
} |
| 507 |
|
default: { |
| 508 |
|
sprintf(painCave.errMsg, |
| 509 |
|
"DumpReader Error: %s is an unrecognized type\n", type.c_str()); |
