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root/OpenMD/branches/development/src/restraints/ThermoIntegrationForceManager.cpp

Comparing:
trunk/src/restraints/ThermoIntegrationForceManager.cpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/restraints/ThermoIntegrationForceManager.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
#	Line 90 | Line 91 | namespace OpenMD {
91		ThermoIntegrationForceManager::~ThermoIntegrationForceManager(){
92		}
93
94	<	void ThermoIntegrationForceManager::calcForces(bool needPotential,
94	<	bool needStress){
94	>	void ThermoIntegrationForceManager::calcForces(){
95		Snapshot* curSnapshot;
96		SimInfo::MoleculeIterator mi;
97		Molecule* mol;
#	Line 102 | Line 102 | namespace OpenMD {
102		Mat3x3d tempTau;
103
104		// perform the standard calcForces first
105	<	ForceManager::calcForces(needPotential, needStress);
105	>	ForceManager::calcForces();
106
107		curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
108
#	Line 125 | Line 125 | namespace OpenMD {
125		}
126		}
127
128	<	// set vraw to be the unmodulated potential
129	<	lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL];
130	<	curSnapshot->statData[Stats::VRAW] = lrPot_;
128	>	// set rawPotential to be the unmodulated potential
129	>	lrPot_ = curSnapshot->getLongRangePotential();
130	>	curSnapshot->setRawPotential(lrPot_);
131
132		// modulate the potential and update the snapshot
133		lrPot_ *= factor_;
134	<	curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_;
134	>	curSnapshot->setLongRangePotential(lrPot_);
135
136		// scale the pressure tensor
137	<	tempTau = curSnapshot->statData.getTau();
137	>	tempTau = curSnapshot->getStressTensor();
138		tempTau *= factor_;
139	<	curSnapshot->statData.setTau(tempTau);
139	>	curSnapshot->setStressTensor(tempTau);
140
141		// now, on to the applied restraining potentials (if needed):
142		RealType restPot_local = 0.0;
#	Line 144 | Line 144 | namespace OpenMD {
144
145		if (simParam->getUseRestraints()) {
146		// do restraints from RestraintForceManager:
147	–	//restPot_local = doRestraints(1.0 - factor_);
147		restPot_local = doRestraints(1.0 - factor_);
148		vHarm_local = getUnscaledPotential();
149		}
#	Line 162 | Line 161 | namespace OpenMD {
161		#endif
162
163		// give the final values to stats
164	<	curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_;
165	<	curSnapshot->statData[Stats::VHARM] = vHarm_;
164	>	curSnapshot->setLongRangePotential(lrPot_);
165	>	curSnapshot->setRestraintPotential(vHarm_);
166		}
167		}

Comparing:
trunk/src/restraints/ThermoIntegrationForceManager.cpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/restraints/ThermoIntegrationForceManager.cpp (property svn:keywords), Revision 1760 by gezelter, Thu Jun 21 19:26:46 2012 UTC

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