[ViewVC] Diff of: OpenMD/branches/development/src/restraints/ThermoIntegrationForceManager.cpp

Comparing:
trunk/src/restraints/ThermoIntegrationForceManager.cpp (file contents), Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
branches/development/src/restraints/ThermoIntegrationForceManager.cpp (file contents), Revision 1709 by gezelter, Tue May 15 13:04:08 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 134 \| Line 134 \| namespace OpenMD {
134		curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_;
135
136		// scale the pressure tensor
137	<	tempTau = curSnapshot->statData.getTau();
137	>	tempTau = curSnapshot->getTau();
138		tempTau *= factor_;
139	<	curSnapshot->statData.setTau(tempTau);
139	>	curSnapshot->setTau(tempTau);
140
141		// now, on to the applied restraining potentials (if needed):
142		RealType restPot_local = 0.0;

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