[ViewVC] Diff of: OpenMD/branches/development/src/integrators/VelocityVerletIntegrator.hpp

Comparing branches/development/src/integrators/VelocityVerletIntegrator.hpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC

#	Line 53 \| Line 53
53
54		#include "integrators/Integrator.hpp"
55		#include "integrators/RotationAlgorithm.hpp"
56	+	#include "integrators/FluctuatingChargePropagator.hpp"
57		#include "constraints/Rattle.hpp"
58		#include "utils/ProgressBar.hpp"
59	+
60		namespace OpenMD {
61
62		/**
#	Line 65 \| Line 67 \| namespace OpenMD {
67		class VelocityVerletIntegrator : public Integrator {
68		public:
69		virtual ~VelocityVerletIntegrator();
68	–
69	–	void setRotationAlgorithm(RotationAlgorithm* algo) {
70	–	if (algo != rotAlgo && rotAlgo != NULL){
71	–	delete rotAlgo;
72	–	}
73	–
74	–	rotAlgo = algo;
75	–	}
70
71		protected:
72
73		VelocityVerletIntegrator(SimInfo* info);
80	–
74		virtual void doIntegrate();
82	–
75		virtual void initialize();
84	–
76		virtual void preStep();
86	–
77		virtual void integrateStep();
88	–
78		virtual void postStep();
90	–
79		virtual void finalize();
92	–
80		virtual void resetIntegrator() {}
81
95	–	RotationAlgorithm* rotAlgo;
96	–	Rattle* rattle;
82		RealType dt2;
98	–
83		RealType currSample;
84		RealType currStatus;
85		RealType currThermal;
#	Line 105 \| Line 89 \| namespace OpenMD {
89		private:
90
91		virtual void calcForce();
108	–
92		virtual void moveA() = 0;
93	<
111	<	virtual void moveB() = 0;
112	<
93	>	virtual void moveB() = 0;
94		virtual RealType calcConservedQuantity() = 0;
114	–
95		virtual DumpWriter* createDumpWriter();
116	–
96		virtual StatWriter* createStatWriter();
97
98		ProgressBar* progressBar;

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