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

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 763 by tim, Mon Sep 15 16:52:02 2003 UTC vs.
Revision 767 by tim, Tue Sep 16 20:02:11 2003 UTC

#	Line 201 \| Line 201 \| template<typename T> class NPTi : public T{ (protected
201		short int have_pos_iter_tolerance;
202		double etaTolerance;
203		short int have_eta_tolerance;
204	–
205	–	double volume;
204
205		};
206
#	Line 320 \| Line 318 \| template<typename T> class NPTf : public T{ (public)
318		public:
319
320		NPTf ( SimInfo theInfo, ForceFields the_ff);
321	<	virtual ~NPTf() {};
321	>	virtual ~NPTf();
322
323		virtual void integrateStep( int calcPot, int calcStress ){
324		calcStress = 1;
325		T::integrateStep( calcPot, calcStress );
328	–	accIntegralOfChidt();
326		}
327
328		virtual double getConservedQuantity(void);
#	Line 346 \| Line 343 \| template<typename T> class NPTf : public T{ (public)
343
344		virtual int readyCheck();
345
349	–	void accIntegralOfChidt(void) { integralOfChidt += dt * chi;}
346
347		// chi and eta are the propagated degrees of freedom
348
349		double chi;
350		double eta[3][3];
351		double NkBT;
352	+	double fkBT;
353	+
354	+	int Nparticles;
355
356	+	double *oldPos;
357	+	double *oldVel;
358	+	double *oldJi;
359	+
360		double integralOfChidt;
361
362		// targetTemp, targetPressure, and tauBarostat must be set.
#	Line 370 \| Line 373 \| template<typename T> class NPTf : public T{ (public)
373		short int have_chi_tolerance;
374		double posIterTolerance;
375		short int have_pos_iter_tolerance;
376	<
376	>	double etaTolerance;
377	>	short int have_eta_tolerance;
378		};
379
380		template<typename T> class NPTxym : public T{

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