[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/Integrator.hpp

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 1248 by tim, Fri Jun 4 19:30:05 2004 UTC vs.
Revision 1330 by gezelter, Fri Jul 16 16:29:44 2004 UTC

#	Line 22 \| Line 22 \| const double tol = 1.0e-6;
22		const int maxIteration = 300;
23		const double tol = 1.0e-6;
24
25	<	class RattleFramework;
25	>	class VelVerletConsFramework;
26		template<typename T = BaseIntegrator> class Integrator : public T {
27
28		public:
#	Line 65 \| Line 65 \| template<typename T = BaseIntegrator> class Integrator
65		Molecule* molecules;
66		int nMols;
67
68	<	RattleFramework* rattle;
68	>	VelVerletConsFramework* consFramework;
69
70		//int isConstrained; // boolean to know whether the systems contains constraints.
71		//int nConstrained; // counter for number of constraints
#	Line 91 \| Line 91 \| typedef Integrator<BaseIntegrator> RealIntegrator;
91		typedef Integrator<BaseIntegrator> RealIntegrator;
92
93		// ansi instantiation
94	<	//template class Integrator<BaseIntegrator>;
94	>	// template class Integrator<BaseIntegrator>;
95
96	+
97		template<typename T> class NVE : public T {
98
99		public:
#	Line 492 \| Line 493 \| template<typename T> class ZConstraint : public T { (p
493
494		};
495
496	+
497	+	//Sympletic quaternion Scheme Integrator
498	+	//Reference:
499	+	// T.F. Miller, M. Eleftheriou, P. Pattnaik, A. Ndirango, D. Newns and G.J. Martyna
500	+	//Symplectic quaternion Scheme for biophysical molecular dynamics
501	+	//116(20), 8649, J. Chem. Phys. (2002)
502	+	template<typename T> class SQSIntegrator : public T{
503	+	public:
504	+	virtual void moveA();
505	+	virtual void moveB();
506	+	protected:
507	+	void freeRotor();
508	+	void rotate(int k, double dt);
509	+
510	+	};
511		#endif

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