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root/OpenMD/branches/development/src/restraints/RestraintForceManager.cpp
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Comparing branches/development/src/restraints/RestraintForceManager.cpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1874 by gezelter, Wed May 15 15:09:35 2013 UTC

# Line 35 | Line 35
35   *                                                                      
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).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
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 "config.h"
44   #include <cmath>
45 +
46   #include "restraints/RestraintForceManager.hpp"
47   #include "restraints/MolecularRestraint.hpp"
48   #include "restraints/ObjectRestraint.hpp"
# Line 99 | Line 101 | namespace OpenMD {
101        if (myType.compare("MOLECULAR")==0){
102  
103          int molIndex;
102 –        std::vector<Vector3d> ref;
104          Vector3d refCom;
105  
106          if (!stamp[i]->haveMolIndex()) {
# Line 320 | Line 321 | namespace OpenMD {
321      restPot = restPot_local;
322   #endif
323      currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
324 <    currSnapshot_->statData[Stats::LONG_RANGE_POTENTIAL] += restPot;
325 <    currSnapshot_->statData[Stats::VHARM] = restPot;
324 >    RealType pot = currSnapshot_->getLongRangePotential();
325 >    pot += restPot;
326 >    currSnapshot_->setLongRangePotential(pot);
327 >    currSnapshot_->setRestraintPotential(restPot);
328  
329      //write out forces and current positions of restrained molecules    
330      if (currSnapshot_->getTime() >= currRestTime_){
# Line 336 | Line 339 | namespace OpenMD {
339      Molecule::IntegrableObjectIterator ioi;
340      MolecularRestraint* mRest;
341      StuntDouble* sd;
339 –    RealType pTot;
342  
343      std::vector<StuntDouble*>::const_iterator ro;
344      ObjectRestraint* oRest;

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