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root/OpenMD/branches/development/src/constraints/ZconstraintForceManager.cpp
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Comparing branches/development/src/constraints/ZconstraintForceManager.cpp (file contents):
Revision 1763 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1764 by gezelter, Tue Jul 3 18:32:27 2012 UTC

# Line 436 | Line 436 | namespace OpenMD {
436      Vector3d force(0.0);
437      Vector3d com;
438      RealType totalFZ_local = 0;
439 +    RealType lrPot;
440      std::list<ZconstraintMol>::iterator i;
441      StuntDouble* integrableObject;
442      Molecule::IntegrableObjectIterator ii;
# Line 446 | Line 447 | namespace OpenMD {
447        RealType resPos = usingSMD_? i->cantPos : i->param.zTargetPos;
448        RealType diff = com[whichDirection] - resPos;
449        RealType harmonicU = 0.5 * i->param.kz * diff * diff;
450 <      currSnapshot_->statData[Stats::LONG_RANGE_POTENTIAL] += harmonicU;
450 >      lrPot = currSnapshot_->getLongRangePotential();
451 >      lrPot += harmonicU;
452 >      currSnapshot_->setLongRangePotential(lrPot);
453        RealType harmonicF = -i->param.kz * diff;
454        totalFZ_local += harmonicF;
455  

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