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

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC vs.
Revision 1198 by tim, Thu May 27 00:48:12 2004 UTC

#	Line 13 \| Line 13
13		#include "Thermo.hpp"
14		#include "ReadWrite.hpp"
15		#include "ZConsWriter.hpp"
16	+	#include "Restraints.hpp"
17
18		using namespace std;
19		const double kB = 8.31451e-7;// boltzmann constant amuAng^2fs^-2/K
#	Line 45 \| Line 46 \| template<typename T = BaseIntegrator> class Integrator
46		virtual void calcForce( int calcPot, int calcStress );
47		virtual void thermalize();
48
49	+	virtual bool stopIntegrator() {return false;}
50	+
51		virtual void rotationPropagation( StuntDouble* sd, double ji[3] );
52
53		void checkConstraints( void );
#	Line 85 \| Line 88 \| typedef Integrator<BaseIntegrator> RealIntegrator;
88
89		typedef Integrator<BaseIntegrator> RealIntegrator;
90
91	+	// ansi instantiation
92	+	template class Integrator<BaseIntegrator>;
93	+
94		template<typename T> class NVE : public T {
95
96		public:
#	Line 455 \| Line 461 \| template<typename T> class ZConstraint : public T { (p
461		vector<double> curZPos;
462
463		bool usingSMD;
464	+	vector<double> prevCantPos;
465		vector<double> cantPos;
466		vector<double> cantVel;
467
#	Line 483 \| Line 490 \| template<typename T> class ZConstraint : public T { (p
490
491		};
492
486	–	/*
487	–	//Steered Molecular Dynamics
488	–	template<typename T> class SMD : public T{
489	–	public:
490	–	SMD( SimInfo theInfo, ForceFields the_ff);
491	–	~SMD();
492	–
493	–	virtual void integrate();
494	–	virtual void calcForce( int calcPot, int calcStress );
495	–	};
496	–	*/
493		#endif

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