| 274 |
|
//initialize data before passing to fortran |
| 275 |
|
RealType longRangePotential[LR_POT_TYPES]; |
| 276 |
|
RealType lrPot = 0.0; |
| 277 |
< |
|
| 277 |
> |
Vector3d totalDipole; |
| 278 |
|
Mat3x3d tau; |
| 279 |
|
short int passedCalcPot = needPotential; |
| 280 |
|
short int passedCalcStress = needStress; |
| 305 |
|
for (int i=0; i<LR_POT_TYPES;i++){ |
| 306 |
|
lrPot += longRangePotential[i]; //Quick hack |
| 307 |
|
} |
| 308 |
+ |
|
| 309 |
+ |
// grab the simulation box dipole moment if specified |
| 310 |
+ |
if (info_->getCalcBoxDipole()){ |
| 311 |
+ |
getAccumulatedBoxDipole(totalDipole.getArrayPointer()); |
| 312 |
|
|
| 313 |
+ |
curSnapshot->statData[Stats::BOX_DIPOLE_X] = totalDipole(0); |
| 314 |
+ |
curSnapshot->statData[Stats::BOX_DIPOLE_Y] = totalDipole(1); |
| 315 |
+ |
curSnapshot->statData[Stats::BOX_DIPOLE_Z] = totalDipole(2); |
| 316 |
+ |
} |
| 317 |
+ |
|
| 318 |
|
//store the tau and long range potential |
| 319 |
|
curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot; |
| 320 |
|
curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT]; |
| 335 |
|
for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { |
| 336 |
|
rb->calcForcesAndTorques(); |
| 337 |
|
} |
| 338 |
< |
} |
| 338 |
> |
} |
| 339 |
|
|
| 340 |
|
} |
| 341 |
|
|
