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

Comparing trunk/OOPSE/libmdtools/Integrator.hpp (file contents):
Revision 1093 by tim, Wed Mar 17 14:22:59 2004 UTC vs.
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC

#	Line 4 \| Line 4
4		#include <string>
5		#include <vector>
6		#include "Atom.hpp"
7	+	#include "StuntDouble.hpp"
8		#include "Molecule.hpp"
9		#include "SRI.hpp"
10		#include "AbstractClasses.hpp"
#	Line 20 \| Line 21 \| const double tol = 1.0e-6;
21		const int maxIteration = 300;
22		const double tol = 1.0e-6;
23
23	–
24		template<typename T = BaseIntegrator> class Integrator : public T {
25
26		public:
#	Line 45 \| Line 45 \| template<typename T = BaseIntegrator> class Integrator
45		virtual void calcForce( int calcPot, int calcStress );
46		virtual void thermalize();
47
48	<	virtual void rotationPropagation( DirectionalAtom* dAtom, double ji[3] );
48	>	virtual void rotationPropagation( StuntDouble* sd, double ji[3] );
49
50		void checkConstraints( void );
51		void rotate( int axes1, int axes2, double angle, double j[3],
#	Line 54 \| Line 54 \| template<typename T = BaseIntegrator> class Integrator
54		ForceFields* myFF;
55
56		SimInfo *info; // all the info we'll ever need
57	+	vector<StuntDouble*> integrableObjects;
58		int nAtoms; /* the number of atoms */
59		int oldAtoms;
60		Atom *atoms; / array of atom pointers */

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