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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 1470 by gezelter, Mon Jul 19 18:48:23 2010 UTC

#	Line 52 | Line 52
52
53		#include "brains/SimInfo.hpp"
54		#include "primitives/Molecule.hpp"
55	+	#include "nonbonded/LJ.hpp"
56	+
57		namespace OpenMD {
58		/**
59		* @class ForceManager ForceManager.hpp "brains/ForceManager.hpp"
#	Line 67 | Line 69 | namespace OpenMD {
69		class ForceManager {
70
71		public:
72	<	ForceManager(SimInfo * info) : info_(info) {}
73	<
72	>
73	>	ForceManager(SimInfo * info);
74		virtual ~ForceManager() {}
75
76		// public virtual functions should be avoided
77		/**@todo needs refactoring */
78	<	virtual void calcForces(bool needPotential, bool needStress);
78	>	virtual void calcForces();
79	>	virtual void init() {};
80
78	–	virtual void init() {}
81		protected:
82
83	<	virtual void preCalculation();
82	<
83	>	virtual void preCalculation();
84		virtual void calcShortRangeInteraction();
85	<
86	<	virtual void calcLongRangeInteraction(bool needPotential, bool needStress);
86	<
87	<	virtual void postCalculation(bool needStress);
85	>	virtual void calcLongRangeInteraction();
86	>	virtual void postCalculation();
87
88		SimInfo * info_;
90	–
89		std::map<Bend*, BendDataSet> bendDataSets;
90		std::map<Torsion*, TorsionDataSet> torsionDataSets;
91		std::map<Inversion*, InversionDataSet> inversionDataSets;
92		Mat3x3d tau;
93	+
94	+	bool NBforcesInitialized_;
95	+	LJ* lj_;
96
97		};
98

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 1470 by gezelter, Mon Jul 19 18:48:23 2010 UTC

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

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