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root/OpenMD/branches/devel_omp/src/brains/ForceManager.hpp

Comparing:
trunk/src/brains/ForceManager.hpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/brains/ForceManager.hpp (file contents), Revision 1485 by gezelter, Wed Jul 28 19:52:00 2010 UTC

#	Line 52 | Line 52
52
53		#include "brains/SimInfo.hpp"
54		#include "primitives/Molecule.hpp"
55	+	#include "nonbonded/LJ.hpp"
56	+	#include "nonbonded/GB.hpp"
57	+	#include "nonbonded/Sticky.hpp"
58	+	#include "nonbonded/EAM.hpp"
59	+
60		namespace OpenMD {
61		/**
62		* @class ForceManager ForceManager.hpp "brains/ForceManager.hpp"
#	Line 67 | Line 72 | namespace OpenMD {
72		class ForceManager {
73
74		public:
75	<	ForceManager(SimInfo * info) : info_(info) {}
76	<
75	>
76	>	ForceManager(SimInfo * info);
77		virtual ~ForceManager() {}
78
79		// public virtual functions should be avoided
80		/**@todo needs refactoring */
81	<	virtual void calcForces(bool needPotential, bool needStress);
81	>	virtual void calcForces();
82	>	virtual void init() {};
83
78	–	virtual void init() {}
84		protected:
85
86	<	virtual void preCalculation();
82	<
86	>	virtual void preCalculation();
87		virtual void calcShortRangeInteraction();
88	<
89	<	virtual void calcLongRangeInteraction(bool needPotential, bool needStress);
86	<
87	<	virtual void postCalculation(bool needStress);
88	>	virtual void calcLongRangeInteraction();
89	>	virtual void postCalculation();
90
91		SimInfo * info_;
90	–
92		std::map<Bend*, BendDataSet> bendDataSets;
93		std::map<Torsion*, TorsionDataSet> torsionDataSets;
94		std::map<Inversion*, InversionDataSet> inversionDataSets;
95		Mat3x3d tau;
96	+
97	+	bool NBforcesInitialized_;
98	+	LJ* lj_;
99	+	GB* gb_;
100	+	Sticky* sticky_;
101	+	EAM* eam_;
102
103		};
104

Comparing:
trunk/src/brains/ForceManager.hpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/brains/ForceManager.hpp (property svn:keywords), Revision 1485 by gezelter, Wed Jul 28 19:52:00 2010 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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