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root/OpenMD/branches/development/src/primitives/Bend.hpp

Comparing:
trunk/src/primitives/Bend.hpp (file contents), Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
branches/development/src/primitives/Bend.hpp (file contents), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

#	Line 1 | Line 1
1	<	/*
1	>	/*
2		* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3		*
4		* The University of Notre Dame grants you ("Licensee") a
#	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 PRIMITIVES_BEND_HPP
52		#include "primitives/Atom.hpp"
53		#include "types/BendType.hpp"
54	<	namespace oopse {
55	<
56	<	class Bend {
57	<	public:
58	<	Bend(Atom* atom1, Atom* atom2, Atom* atom3, BendType* bt)
59	<	: atom1_(atom1), atom2_(atom2), atom3_(atom3), bendType_(bt) {}
60	<
61	<
62	<	virtual void calcForce();
63	<
64	<	double getPotential() {
65	<	return potential_;
66	<	}
67	<
68	<	Atom* getAtomA() {
69	<	return atom1_;
70	<	}
71	<
72	<	Atom* getAtomB() {
73	<	return atom2_;
74	<	}
75	<
76	<	Atom* getAtomC() {
77	<	return atom3_;
78	<	}
79	<
80	<	BendType * getBendType() {
81	<	return bendType_;
82	<	}
83	<
84	<	protected:
85	<
86	<	double potential_;
87	<	Atom* atom1_;
88	<	Atom* atom2_;
89	<	Atom* atom3_;
90	<	BendType* bendType_; /**< bend type */
91	<
92	<	};
93	<
94	<
95	<
96	<	} //end namespace oopse
54	>	namespace OpenMD {
55	>	struct BendData {
56	>	RealType angle;
57	>	RealType potential;
58	>	};
59	>
60	>	struct BendDataSet {
61	>	RealType deltaV;
62	>	BendData prev;
63	>	BendData curr;
64	>	};
65	>
66	>	class Bend {
67	>	public:
68	>	Bend(Atom* atom1, Atom* atom2, Atom* atom3, BendType* bt)
69	>	: atom1_(atom1), atom2_(atom2), atom3_(atom3), bendType_(bt) {}
70	>
71	>	virtual ~Bend() {}
72	>	virtual void calcForce(RealType& angle);
73	>
74	>	RealType getPotential() {
75	>	return potential_;
76	>	}
77	>
78	>	Atom* getAtomA() {
79	>	return atom1_;
80	>	}
81	>
82	>	Atom* getAtomB() {
83	>	return atom2_;
84	>	}
85	>
86	>	Atom* getAtomC() {
87	>	return atom3_;
88	>	}
89	>
90	>	BendType * getBendType() {
91	>	return bendType_;
92	>	}
93	>
94	>	protected:
95	>
96	>	RealType potential_;
97	>	Atom* atom1_;
98	>	Atom* atom2_;
99	>	Atom* atom3_;
100	>	BendType* bendType_; /**< bend type */
101	>
102	>	};
103	>	} //end namespace OpenMD
104		#endif //PRIMITIVES_BEND_HPP
105

Comparing:
trunk/src/primitives/Bend.hpp (property svn:keywords), Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
branches/development/src/primitives/Bend.hpp (property svn:keywords), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

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