ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

root/OpenMD/trunk/src/brains/ForceManager.hpp

Comparing trunk/src/brains/ForceManager.hpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1464 by gezelter, Fri Jul 9 19:29:05 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 51 | Line 51
51		#define BRAINS_FORCEMANAGER_HPP
52
53		#include "brains/SimInfo.hpp"
54	<
55	<	namespace oopse {
56	<
54	>	#include "primitives/Molecule.hpp"
55	>	namespace OpenMD {
56		/**
57		* @class ForceManager ForceManager.hpp "brains/ForceManager.hpp"
58	<	* ForceManager is responsible for calculating the short range interactions (c++) and
59	<	* long range interactions(fortran). If fortran side is not setup before the force calculation,
60	<	* call SimInfo's update function to settle it down.
61	<	* @note the reason we delay fortran side's setup is that some applications (Dump2XYZ etc.)
62	<	* may not need force calculation, why bother?
58	>	* ForceManager is responsible for calculating the short range
59	>	* interactions (C++) and long range interactions (Fortran). If the
60	>	* Fortran side is not set up before the force calculation, call
61	>	* SimInfo's update function to settle it down.
62	>	*
63	>	* @note the reason we delay fortran side's setup is that some
64	>	* applications (Dump2XYZ etc.) may not need force calculation, so why
65	>	* bother?
66		*/
67		class ForceManager {
68
#	Line 69 | Line 71 | namespace oopse {
71
72		virtual ~ForceManager() {}
73
74	<	//public virtual function should be avoided
75	<	/**@todo need refactory */
76	<	virtual void calcForces(bool needPotential, bool needStress);
74	>	// public virtual functions should be avoided
75	>	/**@todo needs refactoring */
76	>	virtual void calcForces();
77
78		virtual void init() {}
79		protected:
#	Line 80 | Line 82 | namespace oopse {
82
83		virtual void calcShortRangeInteraction();
84
85	<	virtual void calcLongRangeInteraction(bool needPotential, bool needStress);
85	>	virtual void calcLongRangeInteraction();
86
87		virtual void postCalculation();
88
89		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		};
97
98	<	} //end namespace oopse
98	>	} //end namespace OpenMD
99		#endif //BRAINS_FORCEMANAGER_HPP

Comparing trunk/src/brains/ForceManager.hpp (property svn:keywords):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1464 by gezelter, Fri Jul 9 19:29:05 2010 UTC

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

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines