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

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 1234 by tim, Fri Jun 4 03:15:31 2004 UTC vs.
Revision 1268 by tim, Fri Jun 11 17:16:21 2004 UTC

#	Line 22 \| Line 22 \| class RattleFramework;
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 492 \| Line 492 \| template<typename T> class ZConstraint : public T { (p
492
493		};
494
495	+
496	+	//Sympletic quaternion Scheme Integrator
497	+	//Reference:
498	+	// T.F. Miller, M. Eleftheriou, P. Pattnaik, A. Ndirango, D. Newns and G.J. Martyna
499	+	//Symplectic quaternion Scheme for biophysical molecular dynamics
500	+	//116(20), 8649, J. Chem. Phys. (2002)
501	+	template<typename T> class SQSIntegrator : public T{
502	+	public:
503	+	virtual void moveA();
504	+	virtual void moveB();
505	+	protected:
506	+	void freeRotor();
507	+	void rotate(int k, double dt);
508	+
509	+	};
510		#endif

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