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

Comparing:
trunk/src/primitives/Atom.hpp (file contents), Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
branches/development/src/primitives/Atom.hpp (file contents), Revision 1710 by gezelter, Fri May 18 21:44:02 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 52 | Line 53
53		#include "primitives/StuntDouble.hpp"
54		#include "types/AtomType.hpp"
55
56	<	namespace oopse{
57	<	class Atom : public StuntDouble {
58	<	public:
59	<	Atom(AtomType* at);
60	<
61	<	virtual std::string getType() {return atomType_->getName();}
62	<
63	<	/**
64	<	* Returns the inertia tensor of this stuntdouble
65	<	* @return the inertia tensor of this stuntdouble
66	<	*/
67	<	virtual Mat3x3d getI();
68	<
69	<	/**
70	<	* Returns the gradient of this stuntdouble
71	<	* @return the inertia tensor of this stuntdouble
72	<	*/
73	<	virtual std::vector<double> getGrad();
74	<
75	<	virtual void accept(BaseVisitor* v);
76	<
77	<	/**
78	<	* Returns the AtomType of this Atom.
79	<	* @return the atom type of this atom
80	<	*/
81	<	AtomType* getAtomType() {
82	<	return atomType_;
83	<	}
56	>	namespace OpenMD{
57	>	class Atom : public StuntDouble {
58	>	public:
59	>	Atom(AtomType* at);
60	>
61	>	virtual std::string getType() {return atomType_->getName();}
62	>
63	>	/**
64	>	* Returns the inertia tensor of this stuntdouble
65	>	* @return the inertia tensor of this stuntdouble
66	>	*/
67	>	virtual Mat3x3d getI();
68	>
69	>	/**
70	>	* Returns the gradient of this stuntdouble
71	>	* @return the inertia tensor of this stuntdouble
72	>	*/
73	>	virtual std::vector<RealType> getGrad();
74	>
75	>	virtual void accept(BaseVisitor* v);
76	>
77	>	/**
78	>	* Returns the AtomType of this Atom.
79	>	* @return the atom type of this atom
80	>	*/
81	>	AtomType* getAtomType() {
82	>	return atomType_;
83	>	}
84	>
85	>	//forward  functions of AtomType class
86	>	bool isCharge()  {
87	>	return atomType_->isCharge();
88	>	}
89	>
90	>	bool isDirectional() {
91	>	return atomType_->isDirectional();
92	>	}
93	>
94	>	bool isDipole()  {
95	>	return atomType_->isDipole();
96	>	}
97	>
98	>	bool isMultipole()  {
99	>	return atomType_->isMultipole();
100	>	}
101	>
102	>	bool isGayBerne()  {
103	>	return atomType_->isGayBerne();
104	>	}
105
106	<	//forward  functions of AtomType class
107	<	bool    isCharge()  {
108	<	return atomType_->isCharge();
87	<	}
88	<
89	<	bool    isDirectional() {
90	<	return atomType_->isDirectional();
91	<	}
106	>	bool isSticky()  {
107	>	return atomType_->isSticky();
108	>	}
109
110	<	bool    isDipole()  {
111	<	return atomType_->isDipole();
112	<	}
110	>	bool isShape()  {
111	>	return atomType_->isShape();
112	>	}
113	>
114	>	bool isMetal() {
115	>	return atomType_->isMetal();
116	>	}
117
118	<	bool    isQudrapole()  {
119	<	return atomType_->isQuadrupole();
120	<	}
121	<
122	<	bool    isMultipole()  {
123	<	return atomType_->isMultipole();
124	<	}
125	<
126	<	bool    isGayBerne()  {
106	<	return atomType_->isGayBerne();
107	<	}
108	<
109	<	bool    isSticky()  {
110	<	return atomType_->isSticky();
111	<	}
118	>	int getIdent() {
119	>	return atomType_->getIdent();
120	>	}
121	>
122	>	protected:
123	>	AtomType* atomType_;
124	>	};
125	>
126	>	}//namespace OpenMD
127
113	–	bool    isShape()  {
114	–	return atomType_->isShape();
115	–	}
116	–
117	–	int getIdent() {
118	–	return atomType_->getIdent();
119	–	}
120	–
121	–	protected:
122	–	AtomType* atomType_;
123	–	};
124	–
125	–	}//namepace oopse
126	–
128		#endif //PRIMITIVES_ATOM_HPP

Comparing:
trunk/src/primitives/Atom.hpp (property svn:keywords), Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
branches/development/src/primitives/Atom.hpp (property svn:keywords), Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC

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