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root/OpenMD/trunk/src/restraints/RestraintForceManager.cpp

Comparing trunk/src/restraints/RestraintForceManager.cpp (file contents):
Revision 1407 by cli2, Wed Jan 20 16:04:40 2010 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 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 "config.h"
44		#include <cmath>
45	+
46		#include "restraints/RestraintForceManager.hpp"
47		#include "restraints/MolecularRestraint.hpp"
48		#include "restraints/ObjectRestraint.hpp"
#	Line 305 | Line 308 | namespace OpenMD {
308		currRestTime_ = currSnapshot_->getTime();
309		}
310
311	<	void RestraintForceManager::calcForces(bool needPotential, bool needStress){
311	>	void RestraintForceManager::calcForces(){
312
313	<	ForceManager::calcForces(needPotential, needStress);
313	>	ForceManager::calcForces();
314		RealType restPot_local, restPot;
315
316		restPot_local = doRestraints(1.0);
#	Line 319 | Line 322 | namespace OpenMD {
322		restPot = restPot_local;
323		#endif
324		currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
325	<	currSnapshot_->statData[Stats::LONG_RANGE_POTENTIAL] += restPot;
326	<	currSnapshot_->statData[Stats::VHARM] = restPot;
325	>	RealType pot = currSnapshot_->getLongRangePotential();
326	>	pot += restPot;
327	>	currSnapshot_->setLongRangePotential(pot);
328	>	currSnapshot_->setRestraintPotential(restPot);
329
330		//write out forces and current positions of restrained molecules
331		if (currSnapshot_->getTime() >= currRestTime_){
#	Line 335 | Line 340 | namespace OpenMD {
340		Molecule::IntegrableObjectIterator ioi;
341		MolecularRestraint* mRest;
342		StuntDouble* sd;
338	–	RealType pTot;
343
344		std::vector<StuntDouble*>::const_iterator ro;
345		ObjectRestraint* oRest;

Comparing trunk/src/restraints/RestraintForceManager.cpp (property svn:keywords):
Revision 1407 by cli2, Wed Jan 20 16:04:40 2010 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

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

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