ViewVC Help

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

root/OpenMD/branches/development/src/integrators/VelocityVerletIntegrator.cpp

Comparing:
trunk/src/integrators/VelocityVerletIntegrator.cpp (file contents), Revision 1413 by gezelter, Mon Mar 22 19:21:22 2010 UTC vs.
branches/development/src/integrators/VelocityVerletIntegrator.cpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 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 66 | Line 67 | namespace OpenMD {
67
68		void VelocityVerletIntegrator::initialize(){
69
70	<	forceMan_->init();
70	>	forceMan_->initialize();
71
72		// remove center of mass drift velocity (in case we passed in a
73		// configuration that was drifting)
74		velocitizer_->removeComDrift();
75
76		// initialize the forces before the first step
77	<	calcForce(true, true);
77	>	calcForce();
78
79		// execute the constraint algorithm to make sure that the system is
80		// constrained at the very beginning
81		if (info_->getNGlobalConstraints() > 0) {
82		rattle->constraintA();
83	<	calcForce(true, true);
83	>	calcForce();
84		rattle->constraintB();
85		//copy the current snapshot to previous snapshot
86		info_->getSnapshotManager()->advance();
#	Line 216 | Line 217 | namespace OpenMD {
217		void VelocityVerletIntegrator::integrateStep() {
218
219		moveA();
220	<	calcForce(needPotential, needStress);
220	>	calcForce();
221		moveB();
222		}
223
224
225	<	void VelocityVerletIntegrator::calcForce(bool needPotential,
226	<	bool needStress) {
226	<	forceMan_->calcForces(needPotential, needStress);
225	>	void VelocityVerletIntegrator::calcForce() {
226	>	forceMan_->calcForces();
227		}
228
229		DumpWriter* VelocityVerletIntegrator::createDumpWriter() {

Comparing:
trunk/src/integrators/VelocityVerletIntegrator.cpp (property svn:keywords), Revision 1413 by gezelter, Mon Mar 22 19:21:22 2010 UTC vs.
branches/development/src/integrators/VelocityVerletIntegrator.cpp (property svn:keywords), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

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

Diff Legend

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