| 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 |
+ |
#include "config.h" |
| 44 |
|
#include <cmath> |
| 45 |
+ |
|
| 46 |
|
#include "restraints/RestraintForceManager.hpp" |
| 47 |
|
#include "restraints/MolecularRestraint.hpp" |
| 48 |
|
#include "restraints/ObjectRestraint.hpp" |
| 308 |
|
currRestTime_ = currSnapshot_->getTime(); |
| 309 |
|
} |
| 310 |
|
|
| 311 |
< |
void RestraintForceManager::calcForces(bool needPotential, bool needStress){ |
| 311 |
> |
void RestraintForceManager::calcForces(){ |
| 312 |
|
|
| 313 |
< |
ForceManager::calcForces(needPotential, needStress); |
| 313 |
> |
ForceManager::calcForces(); |
| 314 |
|
RealType restPot_local, restPot; |
| 315 |
|
|
| 316 |
|
restPot_local = doRestraints(1.0); |
| 322 |
|
restPot = restPot_local; |
| 323 |
|
#endif |
| 324 |
|
currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 325 |
< |
currSnapshot_->statData[Stats::LONG_RANGE_POTENTIAL] += restPot; |
| 326 |
< |
currSnapshot_->statData[Stats::VHARM] = restPot; |
| 325 |
> |
RealType pot = currSnapshot_->getLongRangePotential(); |
| 326 |
> |
pot += restPot; |
| 327 |
> |
currSnapshot_->setLongRangePotential(pot); |
| 328 |
> |
currSnapshot_->setRestraintPotential(restPot); |
| 329 |
|
|
| 330 |
|
//write out forces and current positions of restrained molecules |
| 331 |
|
if (currSnapshot_->getTime() >= currRestTime_){ |
| 340 |
|
Molecule::IntegrableObjectIterator ioi; |
| 341 |
|
MolecularRestraint* mRest; |
| 342 |
|
StuntDouble* sd; |
| 338 |
– |
RealType pTot; |
| 343 |
|
|
| 344 |
|
std::vector<StuntDouble*>::const_iterator ro; |
| 345 |
|
ObjectRestraint* oRest; |
