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

Comparing trunk/src/integrators/VelocityVerletIntegrator.hpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 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 52 | Line 53
53
54		#include "integrators/Integrator.hpp"
55		#include "integrators/RotationAlgorithm.hpp"
56	+	#include "flucq/FluctuatingChargePropagator.hpp"
57		#include "constraints/Rattle.hpp"
58	+	#include "utils/ProgressBar.hpp"
59	+
60		namespace OpenMD {
61
62		/**
#	Line 63 | Line 67 | namespace OpenMD {
67		class VelocityVerletIntegrator : public Integrator {
68		public:
69		virtual ~VelocityVerletIntegrator();
66	–
67	–	void setRotationAlgorithm(RotationAlgorithm* algo) {
68	–	if (algo != rotAlgo && rotAlgo != NULL){
69	–	delete rotAlgo;
70	–	}
71	–
72	–	rotAlgo = algo;
73	–	}
70
71		protected:
72
73		VelocityVerletIntegrator(SimInfo* info);
78	–
74		virtual void doIntegrate();
80	–
75		virtual void initialize();
82	–
76		virtual void preStep();
84	–
77		virtual void integrateStep();
86	–
78		virtual void postStep();
88	–
79		virtual void finalize();
90	–
80		virtual void resetIntegrator() {}
81
93	–	RotationAlgorithm* rotAlgo;
94	–	Rattle* rattle;
82		RealType dt2;
96	–
83		RealType currSample;
84		RealType currStatus;
85		RealType currThermal;
#	Line 102 | Line 88 | namespace OpenMD {
88
89		private:
90
91	<	virtual void calcForce(bool needPotential, bool needStress);
106	<
91	>	virtual void calcForce();
92		virtual void moveA() = 0;
93	<
109	<	virtual void moveB() = 0;
110	<
93	>	virtual void moveB() = 0;
94		virtual RealType calcConservedQuantity() = 0;
112	–
95		virtual DumpWriter* createDumpWriter();
114	–
96		virtual StatWriter* createStatWriter();
97
98	+	ProgressBar* progressBar;
99	+
100		};
101
102		} //end namespace OpenMD

Comparing trunk/src/integrators/VelocityVerletIntegrator.hpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

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

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