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/* |
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* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
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* |
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* Contact: oopse@oopse.org |
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* |
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* This program is free software; you can redistribute it and/or |
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* modify it under the terms of the GNU Lesser General Public License |
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* as published by the Free Software Foundation; either version 2.1 |
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* of the License, or (at your option) any later version. |
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* All we ask is that proper credit is given for our work, which includes |
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* - but is not limited to - adding the above copyright notice to the beginning |
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* of your source code files, and to any copyright notice that you may distribute |
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* with programs based on this work. |
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* |
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* This program is distributed in the hope that it will be useful, |
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* but WITHOUT ANY WARRANTY; without even the implied warranty of |
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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* GNU Lesser General Public License for more details. |
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* |
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* You should have received a copy of the GNU Lesser General Public License |
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* along with this program; if not, write to the Free Software |
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* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
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* |
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*/ |
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|
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/** |
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* @file ForceManager.cpp |
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* @author tlin |
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* @date 11/09/2004 |
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* @time 10:39am |
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* @version 1.0 |
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*/ |
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|
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#include "brains/ForceManager.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "UseTheForce/doForces_interface.h" |
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#include "utils/simError.h" |
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namespace oopse { |
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|
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void ForceManager::calcForces(bool needPotential, bool needStress) { |
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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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|
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preCalculation(); |
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|
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calcShortRangeInteraction(); |
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|
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calcLongRangeInteraction(needPotential, needStress); |
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|
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postCalculation(); |
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|
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} |
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|
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void ForceManager::preCalculation() { |
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SimInfo::MoleculeIterator mi; |
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Molecule* mol; |
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Molecule::AtomIterator ai; |
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Atom* atom; |
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|
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// forces are zeroed here, before any are accumulated. |
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// NOTE: do not rezero the forces in Fortran. |
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for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { |
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for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) { |
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atom->zeroForces(); |
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} |
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} |
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|
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} |
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|
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void ForceManager::calcShortRangeInteraction() { |
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Molecule* mol; |
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RigidBody* rb; |
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Bond* bond; |
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Bend* bend; |
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Torsion* torsion; |
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SimInfo::MoleculeIterator mi; |
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Molecule::RigidBodyIterator rbIter; |
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Molecule::BondIterator bondIter;; |
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Molecule::BendIterator bendIter; |
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Molecule::TorsionIterator torsionIter; |
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|
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//calculate short range interactions |
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for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { |
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|
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//change the positions of atoms which belong to the rigidbodies |
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for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { |
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rb->updateAtoms(); |
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} |
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|
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for (bond = mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) { |
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bond->calcForce(); |
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} |
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|
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for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) { |
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bend->calcForce(); |
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} |
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|
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for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) { |
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torsion->calcForce(); |
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} |
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|
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} |
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|
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} |
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|
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void ForceManager::calcLongRangeInteraction(bool needPotential, bool needStress) { |
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Snapshot* curSnapshot; |
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DataStorage* config; |
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double* frc; |
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double* pos; |
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double* trq; |
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double* A; |
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double* unitFrame; |
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double* rc; |
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|
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//get current snapshot from SimInfo |
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curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
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|
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//get array pointers |
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config = &(curSnapshot->atomData); |
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frc = config->getArrayPointer(DataStorage::dslForce); |
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pos = config->getArrayPointer(DataStorage::dslPosition); |
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trq = config->getArrayPointer(DataStorage::dslTorque); |
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A = config->getArrayPointer(DataStorage::dslAmat); |
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unitFrame = config->getArrayPointer(DataStorage::dslUnitFrame); |
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|
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//calculate the center of mass of cutoff group |
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SimInfo::MoleculeIterator mi; |
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Molecule* mol; |
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Molecule::CutoffGroupIterator ci; |
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CutoffGroup* cg; |
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Vector3d com; |
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std::vector<Vector3d> rcGroup; |
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|
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if(info_->getNCutoffGroups() > 0){ |
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|
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for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { |
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for(cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) { |
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cg->getCOM(com); |
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rcGroup.push_back(com); |
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} |
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}// end for (mol) |
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|
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rc = rcGroup[0].getArrayPointer(); |
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} else { |
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// center of mass of the group is the same as position of the atom if cutoff group does not exist |
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rc = pos; |
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} |
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|
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//initialize data before passing to fortran |
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double longRangePotential = 0.0; |
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Mat3x3d tau; |
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short int passedCalcPot = needPotential; |
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short int passedCalcStress = needStress; |
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int isError = 0; |
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|
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doForceLoop( pos, |
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rc, |
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A, |
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unitFrame, |
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frc, |
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trq, |
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tau.getArrayPointer(), |
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&longRangePotential, |
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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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sprintf( painCave.errMsg, |
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"Error returned from the fortran force calculation.\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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//store the tau and long range potential |
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curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential; |
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curSnapshot->statData[Stats::TAUXX] = tau[0]; |
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curSnapshot->statData[Stats::TAUXY] = tau[1]; |
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curSnapshot->statData[Stats::TAUXZ] = tau[2]; |
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curSnapshot->statData[Stats::TAUYX] = tau[3]; |
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curSnapshot->statData[Stats::TAUYY] = tau[4]; |
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curSnapshot->statData[Stats::TAUYZ] = tau[5]; |
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curSnapshot->statData[Stats::TAUZX] = tau[6]; |
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curSnapshot->statData[Stats::TAUZY] = tau[7]; |
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curSnapshot->statData[Stats::TAUZZ] = tau[8]; |
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} |
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|
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|
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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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RigidBody* rb; |
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|
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// collect the atomic forces onto rigid bodies |
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for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { |
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for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) { |
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rb->calcForcesAndTorques(); |
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} |
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} |
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|
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} |
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|
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} //end namespace oopse |