[ViewVC] Diff of: OpenMD/branches/development/src/integrators/LangevinHullDynamics.cpp

Comparing branches/development/src/integrators/LangevinHullDynamics.cpp (file contents):
Revision 1629 by gezelter, Wed Sep 14 21:15:17 2011 UTC vs.
Revision 1715 by gezelter, Tue May 22 21:55:31 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 53 \| Line 54 \| namespace OpenMD {
54		#include "integrators/LangevinHullForceManager.hpp"
55		namespace OpenMD {
56
56	–
57		LangevinHullDynamics::LangevinHullDynamics(SimInfo* info) : VelocityVerletIntegrator(info){
58		setForceManager(new LangevinHullForceManager(info));
59		}
#	Line 100 \| Line 100 \| namespace OpenMD {
100
101		ji += (dt2 * PhysicalConstants::energyConvert) * Tb;
102
103	<	rotAlgo->rotate(integrableObject, ji, dt);
103	>	rotAlgo_->rotate(integrableObject, ji, dt);
104
105		integrableObject->setJ(ji);
106		}
#	Line 109 \| Line 109 \| namespace OpenMD {
109		}
110		} //end for(mol = info_->beginMolecule(i))
111
112	<	rattle->constraintA();
112	>	flucQ_->moveA();
113	>	rattle_->constraintA();
114
115		}
116
#	Line 156 \| Line 157 \| namespace OpenMD {
157		}
158		} //end for(mol = info_->beginMolecule(i))
159
160	<
161	<	rattle->constraintB();
161	<
160	>	flucQ_->moveB();
161	>	rattle_->constraintB();
162		}
163
164

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