ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

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 1938 by gezelter, Thu Oct 31 15:32:17 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).
39	<	* [4]  Vardeman & Gezelter, in progress (2009).
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	+	#ifdef IS_MPI
44	+	#include <mpi.h>
45	+	#endif
46	+
47	+	#include "config.h"
48		#include <cmath>
49	+
50		#include "restraints/RestraintForceManager.hpp"
51		#include "restraints/MolecularRestraint.hpp"
52		#include "restraints/ObjectRestraint.hpp"
#	Line 49 | Line 56
56		#include "utils/StringUtils.hpp"
57		#include "selection/SelectionEvaluator.hpp"
58		#include "selection/SelectionManager.hpp"
52	–	#ifdef IS_MPI
53	–	#include <mpi.h>
54	–	#endif
59
56	–
60		namespace OpenMD {
61
62		RestraintForceManager::RestraintForceManager(SimInfo* info): ForceManager(info) {
#	Line 98 | Line 101 | namespace OpenMD {
101		if (myType.compare("MOLECULAR")==0){
102
103		int molIndex;
101	–	std::vector<Vector3d> ref;
104		Vector3d refCom;
105
106		if (!stamp[i]->haveMolIndex()) {
#	Line 305 | Line 307 | namespace OpenMD {
307		currRestTime_ = currSnapshot_->getTime();
308		}
309
310	<	void RestraintForceManager::calcForces(bool needPotential, bool needStress){
310	>	void RestraintForceManager::calcForces(){
311
312	<	ForceManager::calcForces(needPotential, needStress);
312	>	ForceManager::calcForces();
313		RealType restPot_local, restPot;
314
315		restPot_local = doRestraints(1.0);
#	Line 319 | 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 335 | Line 339 | namespace OpenMD {
339		Molecule::IntegrableObjectIterator ioi;
340		MolecularRestraint* mRest;
341		StuntDouble* sd;
338	–	RealType pTot;
342
343		std::vector<StuntDouble*>::const_iterator ro;
344		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 1938 by gezelter, Thu Oct 31 15:32:17 2013 UTC

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

Diff Legend

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