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#include "primitives/Bend.hpp" |
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#include "primitives/Torsion.hpp" |
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#include "primitives/Inversion.hpp" |
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namespace OpenMD { |
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|
61 |
< |
void ForceManager::calcForces(bool needPotential, bool needStress) { |
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> |
namespace OpenMD { |
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> |
|
63 |
> |
ForceManager::ForceManager(SimInfo * info) : info_(info), |
64 |
> |
NBforcesInitialized_(false) { |
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> |
} |
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> |
|
67 |
> |
void ForceManager::calcForces() { |
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|
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if (!info_->isFortranInitialized()) { |
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info_->update(); |
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|
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calcShortRangeInteraction(); |
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|
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calcLongRangeInteraction(needPotential, needStress); |
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calcLongRangeInteraction(); |
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|
79 |
< |
postCalculation(needStress); |
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postCalculation(); |
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|
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} |
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|
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RealType angle; |
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bend->calcForce(angle); |
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RealType currBendPot = bend->getPotential(); |
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+ |
|
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bendPotential += bend->getPotential(); |
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std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend); |
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if (i == bendDataSets.end()) { |
228 |
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|
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} |
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|
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void ForceManager::calcLongRangeInteraction(bool needPotential, |
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< |
bool needStress) { |
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> |
void ForceManager::calcLongRangeInteraction() { |
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Snapshot* curSnapshot; |
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DataStorage* config; |
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RealType* frc; |
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//initialize data before passing to fortran |
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RealType longRangePotential[LR_POT_TYPES]; |
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RealType lrPot = 0.0; |
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Vector3d totalDipole; |
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short int passedCalcPot = needPotential; |
280 |
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short int passedCalcStress = needStress; |
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int isError = 0; |
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|
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for (int i=0; i<LR_POT_TYPES;i++){ |
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tau.getArrayPointer(), |
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longRangePotential, |
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particlePot, |
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&passedCalcPot, |
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&passedCalcStress, |
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&isError ); |
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|
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if( isError ){ |
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for (int i=0; i<LR_POT_TYPES;i++){ |
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lrPot += longRangePotential[i]; //Quick hack |
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} |
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< |
|
310 |
< |
// grab the simulation box dipole moment if specified |
311 |
< |
if (info_->getCalcBoxDipole()){ |
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< |
getAccumulatedBoxDipole(totalDipole.getArrayPointer()); |
313 |
< |
|
314 |
< |
curSnapshot->statData[Stats::BOX_DIPOLE_X] = totalDipole(0); |
315 |
< |
curSnapshot->statData[Stats::BOX_DIPOLE_Y] = totalDipole(1); |
316 |
< |
curSnapshot->statData[Stats::BOX_DIPOLE_Z] = totalDipole(2); |
317 |
< |
} |
318 |
< |
|
309 |
> |
|
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//store the tau and long range potential |
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curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot; |
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curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT]; |
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} |
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|
316 |
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|
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< |
void ForceManager::postCalculation(bool needStress) { |
317 |
> |
void ForceManager::postCalculation() { |
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SimInfo::MoleculeIterator mi; |
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|
Molecule* mol; |
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Molecule::RigidBodyIterator rbIter; |
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mol = info_->nextMolecule(mi)) { |
328 |
|
for (rb = mol->beginRigidBody(rbIter); rb != NULL; |
329 |
|
rb = mol->nextRigidBody(rbIter)) { |
330 |
< |
if (needStress) { |
331 |
< |
Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial(); |
341 |
< |
tau += rbTau; |
342 |
< |
} else{ |
343 |
< |
rb->calcForcesAndTorques(); |
344 |
< |
} |
330 |
> |
Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial(); |
331 |
> |
tau += rbTau; |
332 |
|
} |
333 |
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} |
334 |
< |
|
348 |
< |
if (needStress) { |
334 |
> |
|
335 |
|
#ifdef IS_MPI |
336 |
< |
Mat3x3d tmpTau(tau); |
337 |
< |
MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(), |
338 |
< |
9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD); |
336 |
> |
Mat3x3d tmpTau(tau); |
337 |
> |
MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(), |
338 |
> |
9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD); |
339 |
|
#endif |
340 |
< |
curSnapshot->statData.setTau(tau); |
355 |
< |
} |
340 |
> |
curSnapshot->statData.setTau(tau); |
341 |
|
} |
342 |
|
|
343 |
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} //end namespace OpenMD |