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

Comparing:
trunk/src/brains/ForceManager.hpp (file contents), Revision 1275 by cli2, Fri Jul 4 20:54:29 2008 UTC vs.
branches/development/src/brains/ForceManager.hpp (file contents), Revision 1503 by gezelter, Sat Oct 2 19:54:41 2010 UTC

#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
28		* arising out of the use of or inability to use software, even if the
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
35	+	*
36	+	* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	+	* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	+	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	+	* [4]  Vardeman & Gezelter, in progress (2009).
40		*/
41
42		/**
#	Line 52 | Line 52
52
53		#include "brains/SimInfo.hpp"
54		#include "primitives/Molecule.hpp"
55	<	namespace oopse {
55	>	#include "nonbonded/LJ.hpp"
56	>	#include "nonbonded/GB.hpp"
57	>	#include "nonbonded/Sticky.hpp"
58	>	#include "nonbonded/EAM.hpp"
59	>	#include "nonbonded/SC.hpp"
60	>	#include "nonbonded/Morse.hpp"
61	>	#include "nonbonded/Electrostatic.hpp"
62	>
63	>	namespace OpenMD {
64		/**
65		* @class ForceManager ForceManager.hpp "brains/ForceManager.hpp"
66		* ForceManager is responsible for calculating the short range
#	Line 67 | Line 75 | namespace oopse {
75		class ForceManager {
76
77		public:
78	<	ForceManager(SimInfo * info) : info_(info) {}
79	<
78	>
79	>	ForceManager(SimInfo * info);
80		virtual ~ForceManager() {}
81
82		// public virtual functions should be avoided
83		/**@todo needs refactoring */
84	<	virtual void calcForces(bool needPotential, bool needStress);
84	>	virtual void calcForces();
85	>	virtual void init() {};
86
78	–	virtual void init() {}
87		protected:
88
89	<	virtual void preCalculation();
82	<
89	>	virtual void preCalculation();
90		virtual void calcShortRangeInteraction();
91	<
92	<	virtual void calcLongRangeInteraction(bool needPotential, bool needStress);
86	<
87	<	virtual void postCalculation(bool needStress);
91	>	virtual void calcLongRangeInteraction();
92	>	virtual void postCalculation();
93
94		SimInfo * info_;
90	–
95		std::map<Bend*, BendDataSet> bendDataSets;
96		std::map<Torsion*, TorsionDataSet> torsionDataSets;
97		std::map<Inversion*, InversionDataSet> inversionDataSets;
98		Mat3x3d tau;
99	+
100	+	bool NBforcesInitialized_;
101	+	LJ* lj_;
102	+	GB* gb_;
103	+	Sticky* sticky_;
104	+	EAM* eam_;
105	+	SC* sc_;
106	+	Morse* morse_;
107	+	Electrostatic* electrostatic_;
108
109		};
110
111	<	} //end namespace oopse
111	>	} //end namespace OpenMD
112		#endif //BRAINS_FORCEMANAGER_HPP

Comparing:
trunk/src/brains/ForceManager.hpp (property svn:keywords), Revision 1275 by cli2, Fri Jul 4 20:54:29 2008 UTC vs.
branches/development/src/brains/ForceManager.hpp (property svn:keywords), Revision 1503 by gezelter, Sat Oct 2 19:54:41 2010 UTC

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