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root/OpenMD/trunk/src/primitives/Torsion.hpp

Comparing trunk/src/primitives/Torsion.hpp (file contents):
Revision 494 by tim, Wed Apr 13 22:43:43 2005 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	+	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		/**
#	Line 53 | Line 54
54
55		#include "types/TorsionType.hpp"
56
57	<	namespace oopse {
57	>	namespace OpenMD {
58	>	struct TorsionData {
59	>	RealType angle;
60	>	RealType potential;
61	>	};
62
63	<	/**
64	<	* @class Torsion Torsion.hpp "types/Torsion.hpp"
65	<	*/
66	<	class Torsion {
67	<	public:
68	<	Torsion(Atom* atom1, Atom* atom2, Atom* atom3, Atom* atom4, TorsionType* tt);
69	<	virtual ~Torsion() {}
70	<	virtual void calcForce();
63	>	struct TorsionDataSet {
64	>	RealType deltaV;
65	>	TorsionData prev;
66	>	TorsionData curr;
67	>	};
68	>
69	>
70	>	/**
71	>	* @class Torsion Torsion.hpp "types/Torsion.hpp"
72	>	*/
73	>	class Torsion {
74	>	public:
75	>	Torsion(Atom* atom1, Atom* atom2, Atom* atom3, Atom* atom4, TorsionType* tt);
76	>	virtual ~Torsion() {}
77	>	virtual void calcForce(RealType& angle, bool doParticlePot);
78
79	<	double getPotential() {
80	<	return potential_;
81	<	}
79	>	RealType getPotential() {
80	>	return potential_;
81	>	}
82
83	<	Atom* getAtomA() {
84	<	return atom1_;
85	<	}
83	>	Atom* getAtomA() {
84	>	return atom1_;
85	>	}
86
87	<	Atom* getAtomB() {
88	<	return atom2_;
89	<	}
87	>	Atom* getAtomB() {
88	>	return atom2_;
89	>	}
90
91	<	Atom* getAtomC() {
92	<	return atom3_;
93	<	}
91	>	Atom* getAtomC() {
92	>	return atom3_;
93	>	}
94
95	<	Atom* getAtomD() {
96	<	return atom4_;
97	<	}
95	>	Atom* getAtomD() {
96	>	return atom4_;
97	>	}
98
99	<	TorsionType * getTorsionType() {
100	<	return torsionType_;
101	<	}
99	>	TorsionType * getTorsionType() {
100	>	return torsionType_;
101	>	}
102
103	<	protected:
103	>	protected:
104
105	<	Atom* atom1_;
106	<	Atom* atom2_;
107	<	Atom* atom3_;
108	<	Atom* atom4_;
105	>	Atom* atom1_;
106	>	Atom* atom2_;
107	>	Atom* atom3_;
108	>	Atom* atom4_;
109
110	<	TorsionType* torsionType_;
110	>	TorsionType* torsionType_;
111
112	<	double potential_;
113	<	};
112	>	RealType potential_;
113	>	};
114
115		}
116		#endif //PRIMITIVES_TORSION_HPP

Comparing trunk/src/primitives/Torsion.hpp (property svn:keywords):
Revision 494 by tim, Wed Apr 13 22:43:43 2005 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

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