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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 1483 by gezelter, Tue Jul 27 21:17:31 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/EAM.hpp"
58	+
59		namespace OpenMD {
60		/**
61		* @class ForceManager ForceManager.hpp "brains/ForceManager.hpp"
#	Line 67 | Line 71 | namespace OpenMD {
71		class ForceManager {
72
73		public:
74	<	ForceManager(SimInfo * info) : info_(info) {}
75	<
74	>
75	>	ForceManager(SimInfo * info);
76		virtual ~ForceManager() {}
77
78		// public virtual functions should be avoided
79		/**@todo needs refactoring */
80	<	virtual void calcForces(bool needPotential, bool needStress);
80	>	virtual void calcForces();
81	>	virtual void init() {};
82
78	–	virtual void init() {}
83		protected:
84
85	<	virtual void preCalculation();
82	<
85	>	virtual void preCalculation();
86		virtual void calcShortRangeInteraction();
87	<
88	<	virtual void calcLongRangeInteraction(bool needPotential, bool needStress);
86	<
87	<	virtual void postCalculation(bool needStress);
87	>	virtual void calcLongRangeInteraction();
88	>	virtual void postCalculation();
89
90		SimInfo * info_;
90	–
91		std::map<Bend*, BendDataSet> bendDataSets;
92		std::map<Torsion*, TorsionDataSet> torsionDataSets;
93		std::map<Inversion*, InversionDataSet> inversionDataSets;
94		Mat3x3d tau;
95	+
96	+	bool NBforcesInitialized_;
97	+	LJ* lj_;
98	+	GB* gb_;
99	+	EAM* eam_;
100
101		};
102

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 1483 by gezelter, Tue Jul 27 21:17:31 2010 UTC

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

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