# | Line 274 | Line 274 | namespace oopse { | |
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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; | |
# | Line 305 | Line 305 | namespace oopse { | |
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]; | |
# | Line 326 | Line 335 | namespace oopse { | |
335 | for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { | |
336 | rb->calcForcesAndTorques(); | |
337 | } | |
338 | < | } |
338 | > | } |
339 | ||
340 | } | |
341 |
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