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root/OpenMD/trunk/src/integrators/NPT.hpp

Comparing trunk/src/integrators/NPT.hpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 2011 by gezelter, Wed Aug 6 19:27:37 2014 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		/**
44		* @file NPT.hpp
45		* @author tlin
46		* @date 11/19/2004
46	–	* @time 13:25am
47		* @version 1.0
48		*/
49
#	Line 121 | Line 121 | namespace OpenMD {
121		VelocityVerletIntegrator::integrateStep();
122		}
123
124	<	virtual void doUpdate();
124	>	virtual void doUpdateSizes();
125
126		virtual void resetIntegrator();
127
#	Line 152 | Line 152 | namespace OpenMD {
152
153		RealType etaTolerance;
154
155	<	RealType chi;
156	<	RealType integralOfChidt;
155	>	pair<RealType, RealType> thermostat;
156		Mat3x3d press;
157
158		private:
#	Line 182 | Line 181 | namespace OpenMD {
181
182		virtual void loadEta() = 0;
183		virtual void saveEta() = 0;
184	<
184	>	RealType chiTolerance;
185	>
186	>
187	>	protected:
188		int maxIterNum_;
189
188	–	RealType chiTolerance;
190		};
191
192		}      //end namespace OpenMD

Comparing trunk/src/integrators/NPT.hpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 2011 by gezelter, Wed Aug 6 19:27:37 2014 UTC

#	Line 0 | Line 1
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