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

Comparing:
trunk/src/primitives/DirectionalAtom.hpp (file contents), Revision 273 by tim, Tue Jan 25 17:45:23 2005 UTC vs.
branches/development/src/primitives/DirectionalAtom.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
52		#include "primitives/Atom.hpp"
53		#include "types/DirectionalAtomType.hpp"
54	<	namespace oopse{
55	<	class DirectionalAtom : public Atom {
56	<	public:
57	<	DirectionalAtom(DirectionalAtomType* dAtomType);
58	<	/**
59	<	* Returns the inertia tensor of this stuntdouble
60	<	* @return the inertia tensor of this stuntdouble
61	<	*/
62	<	virtual Mat3x3d getI();
63	<
64	<	/**
65	<	* Sets  the previous rotation matrix of this stuntdouble
66	<	* @param a  new rotation matrix
67	<	*/
68	<	virtual void setPrevA(const RotMat3x3d& a);
69	<
70	<	/**
71	<	* Sets  the current rotation matrix of this stuntdouble
72	<	* @param a  new rotation matrix
73	<	*/
74	<	virtual void setA(const RotMat3x3d& a);
75	<
76	<	/**
77	<	* Sets  the rotation matrix of this stuntdouble in specified snapshot
78	<	* @param a rotation matrix to be set
79	<	* @param snapshotNo
80	<	* @see #getA
81	<	*/
82	<	virtual void setA(const RotMat3x3d& a, int snapshotNo);
83	<
84	<	/**
85	<	* Left multiple rotation matrix by another rotation matrix
86	<	* @param m a rotation matrix
87	<	*/
88	<	void rotateBy(const RotMat3x3d& m);
89	<
90	<
91	<	/**
92	<	* Returns the gradient of this stuntdouble
93	<	* @return the gradient of this stuntdouble
94	<	*/
95	<	virtual std::vector<double> getGrad();
96	<
97	<	virtual void accept(BaseVisitor* v);
98	<
99	<	protected:
100	<	RotMat3x3d electroBodyFrame_;               /**< body fixed standard eletrostatic frame */
101	<	};
102	<
103	<	}//namepace oopse
104	<
54	>	namespace OpenMD{
55	>	class DirectionalAtom : public Atom {
56	>	public:
57	>	DirectionalAtom(DirectionalAtomType* dAtomType);
58	>	/**
59	>	* Returns the inertia tensor of this stuntdouble
60	>	* @return the inertia tensor of this stuntdouble
61	>	*/
62	>	virtual Mat3x3d getI();
63	>
64	>	/**
65	>	* Sets  the previous rotation matrix of this stuntdouble
66	>	* @param a  new rotation matrix
67	>	*/
68	>	virtual void setPrevA(const RotMat3x3d& a);
69	>
70	>	/**
71	>	* Sets  the current rotation matrix of this stuntdouble
72	>	* @param a  new rotation matrix
73	>	*/
74	>	virtual void setA(const RotMat3x3d& a);
75	>
76	>	/**
77	>	* Sets  the rotation matrix of this stuntdouble in specified snapshot
78	>	* @param a rotation matrix to be set
79	>	* @param snapshotNo
80	>	* @see #getA
81	>	*/
82	>	virtual void setA(const RotMat3x3d& a, int snapshotNo);
83	>
84	>	/**
85	>	* Left multiple rotation matrix by another rotation matrix
86	>	* @param m a rotation matrix
87	>	*/
88	>	void rotateBy(const RotMat3x3d& m);
89	>
90	>	/**
91	>	* Returns the gradient of this stuntdouble
92	>	* @return the gradient of this stuntdouble
93	>	*/
94	>	virtual std::vector<RealType> getGrad();
95	>
96	>	virtual void accept(BaseVisitor* v);
97	>
98	>	protected:
99	>	RotMat3x3d electroBodyFrame_; // body fixed standard eletrostatic frame
100	>	};
101	>	}//namespace OpenMD
102		#endif //PRIMITIVES_DIRECTIONALATOM_HPP

Comparing:
trunk/src/primitives/DirectionalAtom.hpp (property svn:keywords), Revision 273 by tim, Tue Jan 25 17:45:23 2005 UTC vs.
branches/development/src/primitives/DirectionalAtom.hpp (property svn:keywords), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

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