ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/restraints/RestraintForceManager.cpp
(Generate patch)

Comparing:
trunk/src/restraints/RestraintForceManager.cpp (file contents), Revision 1407 by cli2, Wed Jan 20 16:04:40 2010 UTC vs.
branches/development/src/restraints/RestraintForceManager.cpp (file contents), Revision 1760 by gezelter, Thu Jun 21 19:26:46 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 305 | Line 306 | namespace OpenMD {
306      currRestTime_ = currSnapshot_->getTime();
307    }
308  
309 <  void RestraintForceManager::calcForces(bool needPotential, bool needStress){
309 >  void RestraintForceManager::calcForces(){
310  
311 <    ForceManager::calcForces(needPotential, needStress);    
311 >    ForceManager::calcForces();    
312      RealType restPot_local, restPot;
313  
314      restPot_local = doRestraints(1.0);
# Line 319 | Line 320 | namespace OpenMD {
320      restPot = restPot_local;
321   #endif
322      currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
323 <    currSnapshot_->statData[Stats::LONG_RANGE_POTENTIAL] += restPot;
324 <    currSnapshot_->statData[Stats::VHARM] = restPot;
323 >    RealType pot = currSnapshot_->getLongRangePotential();
324 >    pot += restPot;
325 >    currSnapshot_->setLongRangePotential(pot);
326 >    currSnapshot_->setRestraintPotential(restPot);
327  
328      //write out forces and current positions of restrained molecules    
329      if (currSnapshot_->getTime() >= currRestTime_){

Comparing:
trunk/src/restraints/RestraintForceManager.cpp (property svn:keywords), Revision 1407 by cli2, Wed Jan 20 16:04:40 2010 UTC vs.
branches/development/src/restraints/RestraintForceManager.cpp (property svn:keywords), Revision 1760 by gezelter, Thu Jun 21 19:26:46 2012 UTC

# Line 0 | Line 1
1 + Author Id Revision Date

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines