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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 1627 by gezelter, Tue Sep 13 22:05:04 2011 UTC vs.
Revision 1764 by gezelter, Tue Jul 3 18:32:27 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #include <cmath>
# Line 435 | 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 445 | 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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