| 35 |
|
* |
| 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). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 44 |
|
* @file DataStorage.cpp |
| 45 |
|
* @author tlin |
| 46 |
|
* @date 10/26/2004 |
| 47 |
– |
* @time 11:56am |
| 47 |
|
* @version 1.0 |
| 48 |
|
*/ |
| 49 |
|
|
| 381 |
|
switch (whichArray) { |
| 382 |
|
case dslPosition: |
| 383 |
|
return internalGetArrayPointer(position); |
| 385 |
– |
break; |
| 384 |
|
|
| 385 |
|
case dslVelocity: |
| 386 |
|
return internalGetArrayPointer(velocity); |
| 389 |
– |
break; |
| 387 |
|
|
| 388 |
|
case dslForce: |
| 389 |
|
return internalGetArrayPointer(force); |
| 393 |
– |
break; |
| 390 |
|
|
| 391 |
|
case dslAmat: |
| 392 |
|
return internalGetArrayPointer(aMat); |
| 397 |
– |
break; |
| 393 |
|
|
| 394 |
|
case dslAngularMomentum: |
| 395 |
|
return internalGetArrayPointer(angularMomentum); |
| 401 |
– |
break; |
| 396 |
|
|
| 397 |
|
case dslTorque: |
| 398 |
|
return internalGetArrayPointer(torque); |
| 405 |
– |
break; |
| 399 |
|
|
| 400 |
|
case dslParticlePot: |
| 401 |
|
return internalGetArrayPointer(particlePot); |
| 409 |
– |
break; |
| 402 |
|
|
| 403 |
|
case dslDensity: |
| 404 |
|
return internalGetArrayPointer(density); |
| 413 |
– |
break; |
| 405 |
|
|
| 406 |
|
case dslFunctional: |
| 407 |
|
return internalGetArrayPointer(functional); |
| 417 |
– |
break; |
| 408 |
|
|
| 409 |
|
case dslFunctionalDerivative: |
| 410 |
|
return internalGetArrayPointer(functionalDerivative); |
| 421 |
– |
break; |
| 411 |
|
|
| 412 |
|
case dslDipole: |
| 413 |
|
return internalGetArrayPointer(dipole); |
| 425 |
– |
break; |
| 414 |
|
|
| 415 |
|
case dslQuadrupole: |
| 416 |
|
return internalGetArrayPointer(quadrupole); |
| 429 |
– |
break; |
| 417 |
|
|
| 418 |
|
case dslElectricField: |
| 419 |
|
return internalGetArrayPointer(electricField); |
| 433 |
– |
break; |
| 420 |
|
|
| 421 |
|
case dslSkippedCharge: |
| 422 |
|
return internalGetArrayPointer(skippedCharge); |
| 437 |
– |
break; |
| 423 |
|
|
| 424 |
|
case dslFlucQPosition: |
| 425 |
|
return internalGetArrayPointer(flucQPos); |
| 441 |
– |
break; |
| 426 |
|
|
| 427 |
|
case dslFlucQVelocity: |
| 428 |
|
return internalGetArrayPointer(flucQVel); |
| 445 |
– |
break; |
| 429 |
|
|
| 430 |
|
case dslFlucQForce: |
| 431 |
|
return internalGetArrayPointer(flucQFrc); |
| 449 |
– |
break; |
| 432 |
|
|
| 433 |
|
default: |
| 434 |
|
//error message |
| 435 |
|
return NULL; |
| 454 |
– |
|
| 436 |
|
} |
| 437 |
|
} |
| 438 |
|
|