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

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 597 by mmeineke, Mon Jul 14 21:28:54 2003 UTC vs.
Revision 605 by gezelter, Tue Jul 15 03:27:24 2003 UTC

#	Line 2 \| Line 2
2		#define _INTEGRATOR_H_
3
4		#include "Atom.hpp"
5	+	#include "Molecule.hpp"
6		#include "SRI.hpp"
7		#include "AbstractClasses.hpp"
8		#include "SimInfo.hpp"
#	Line 35 \| Line 36 \| class Integrator : public BaseIntegrator { (protected)
36
37		void checkConstraints( void );
38		void rotate( int axes1, int axes2, double angle, double j[3],
39	<	double A[9] );
39	>	double A[3][3] );
40
41
42		ForceFields* myFF;
#	Line 63 \| Line 64 \| class Integrator : public BaseIntegrator { (protected)
64		double dt;
65		double dt2;
66
66	–	double* pos;
67	–	double* vel;
68	–	double* frc;
69	–	double* trq;
70	–	double* Amat;
71	–
67		Thermo *tStats;
68		StatWriter* statOut;
69		DumpWriter* dumpOut;
#	Line 179 \| Line 174 \| class NPTim : public Integrator{ (protected)
174
175		protected:
176
177	<	virtual void moveA( void );
177	>	virtual void moveA( void );
178		virtual void moveB( void );
179
180		virtual int readyCheck();
181
182	+	Molecule* myMolecules;
183	+	Atom** myAtoms;
184	+
185		// chi and eta are the propagated degrees of freedom
186
187		double chi;
#	Line 270 \| Line 268 \| class NPTfm : public Integrator{ (protected)
268
269		virtual int readyCheck();
270
271	+	Molecule* myMolecules;
272	+	Atom** myAtoms;
273	+
274		// chi and eta are the propagated degrees of freedom
275
276		double chi;

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