ViewVC Help

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

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 1879 by gezelter, Sun Jun 16 15:15:42 2013 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 VelocityVerletIntegrator.hpp
45		* @author tlin
46		* @date 11/08/2004
46	–	* @time 13:25am
47		* @version 1.0
48		*/
49
#	Line 52 | Line 52
52
53		#include "integrators/Integrator.hpp"
54		#include "integrators/RotationAlgorithm.hpp"
55	+	#include "flucq/FluctuatingChargePropagator.hpp"
56		#include "constraints/Rattle.hpp"
57	+	#include "utils/ProgressBar.hpp"
58	+
59		namespace OpenMD {
60
61		/**
#	Line 63 | Line 66 | namespace OpenMD {
66		class VelocityVerletIntegrator : public Integrator {
67		public:
68		virtual ~VelocityVerletIntegrator();
66	–
67	–	void setRotationAlgorithm(RotationAlgorithm* algo) {
68	–	if (algo != rotAlgo && rotAlgo != NULL){
69	–	delete rotAlgo;
70	–	}
71	–
72	–	rotAlgo = algo;
73	–	}
69
70		protected:
71
72		VelocityVerletIntegrator(SimInfo* info);
78	–
73		virtual void doIntegrate();
80	–
74		virtual void initialize();
82	–
75		virtual void preStep();
84	–
76		virtual void integrateStep();
86	–
77		virtual void postStep();
88	–
78		virtual void finalize();
90	–
79		virtual void resetIntegrator() {}
80
93	–	RotationAlgorithm* rotAlgo;
94	–	Rattle* rattle;
81		RealType dt2;
96	–
82		RealType currSample;
83		RealType currStatus;
84		RealType currThermal;
#	Line 102 | Line 87 | namespace OpenMD {
87
88		private:
89
90	<	virtual void calcForce(bool needPotential, bool needStress);
106	<
90	>	virtual void calcForce();
91		virtual void moveA() = 0;
92	<
109	<	virtual void moveB() = 0;
110	<
92	>	virtual void moveB() = 0;
93		virtual RealType calcConservedQuantity() = 0;
112	–
94		virtual DumpWriter* createDumpWriter();
114	–
95		virtual StatWriter* createStatWriter();
96
97	+	ProgressBar* progressBar;
98	+
99		};
100
101		} //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 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

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

Diff Legend

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