| 416 |
|
} |
| 417 |
|
|
| 418 |
|
return snap->getSystemDipole(); |
| 419 |
+ |
} |
| 420 |
+ |
|
| 421 |
+ |
|
| 422 |
+ |
Mat3x3d Thermo::getSystemQuadrupole() { |
| 423 |
+ |
Snapshot* snap = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 424 |
+ |
|
| 425 |
+ |
if (!snap->hasSystemQuadrupole) { |
| 426 |
+ |
SimInfo::MoleculeIterator miter; |
| 427 |
+ |
vector<Atom*>::iterator aiter; |
| 428 |
+ |
Molecule* mol; |
| 429 |
+ |
Atom* atom; |
| 430 |
+ |
RealType charge; |
| 431 |
+ |
Vector3d ri(0.0); |
| 432 |
+ |
Vector3d dipole(0.0); |
| 433 |
+ |
Mat3x3d qpole(0.0); |
| 434 |
+ |
|
| 435 |
+ |
RealType chargeToC = 1.60217733e-19; |
| 436 |
+ |
RealType angstromToM = 1.0e-10; |
| 437 |
+ |
RealType debyeToCm = 3.33564095198e-30; |
| 438 |
+ |
|
| 439 |
+ |
for (mol = info_->beginMolecule(miter); mol != NULL; |
| 440 |
+ |
mol = info_->nextMolecule(miter)) { |
| 441 |
+ |
|
| 442 |
+ |
for (atom = mol->beginAtom(aiter); atom != NULL; |
| 443 |
+ |
atom = mol->nextAtom(aiter)) { |
| 444 |
+ |
|
| 445 |
+ |
ri = atom->getPos(); |
| 446 |
+ |
snap->wrapVector(ri); |
| 447 |
+ |
ri *= angstromToM; |
| 448 |
+ |
|
| 449 |
+ |
charge = 0.0; |
| 450 |
+ |
|
| 451 |
+ |
FixedChargeAdapter fca = FixedChargeAdapter(atom->getAtomType()); |
| 452 |
+ |
if ( fca.isFixedCharge() ) { |
| 453 |
+ |
charge = fca.getCharge(); |
| 454 |
+ |
} |
| 455 |
+ |
|
| 456 |
+ |
FluctuatingChargeAdapter fqa = FluctuatingChargeAdapter(atom->getAtomType()); |
| 457 |
+ |
if ( fqa.isFluctuatingCharge() ) { |
| 458 |
+ |
charge += atom->getFlucQPos(); |
| 459 |
+ |
} |
| 460 |
+ |
|
| 461 |
+ |
charge *= chargeToC; |
| 462 |
+ |
|
| 463 |
+ |
qpole += 0.5 * charge * outProduct(ri, ri); |
| 464 |
+ |
|
| 465 |
+ |
MultipoleAdapter ma = MultipoleAdapter(atom->getAtomType()); |
| 466 |
+ |
|
| 467 |
+ |
if ( ma.isDipole() ) { |
| 468 |
+ |
dipole = atom->getDipole() * debyeToCm; |
| 469 |
+ |
qpole += 0.5 * outProduct( dipole, ri ); |
| 470 |
+ |
} |
| 471 |
+ |
|
| 472 |
+ |
if ( ma.isQuadrupole() ) { |
| 473 |
+ |
qpole += atom->getQuadrupole() * debyeToCm * angstromToM; |
| 474 |
+ |
} |
| 475 |
+ |
} |
| 476 |
+ |
} |
| 477 |
+ |
|
| 478 |
+ |
#ifdef IS_MPI |
| 479 |
+ |
MPI_Allreduce(MPI_IN_PLACE, qpole.getArrayPointer(), |
| 480 |
+ |
9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD); |
| 481 |
+ |
#endif |
| 482 |
+ |
|
| 483 |
+ |
snap->setSystemQuadrupole(qpole); |
| 484 |
+ |
} |
| 485 |
+ |
|
| 486 |
+ |
return snap->getSystemQuadrupole(); |
| 487 |
|
} |
| 488 |
|
|
| 489 |
|
// Returns the Heat Flux Vector for the system |
