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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 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 52 | Line 52
52		#include "primitives/StuntDouble.hpp"
53		#include "types/AtomType.hpp"
54
55	<	namespace oopse{
56	<	class Atom : public StuntDouble {
57	<	public:
58	<	Atom(AtomType* at);
55	>	namespace OpenMD{
56	>	class Atom : public StuntDouble {
57	>	public:
58	>	Atom(AtomType* at);
59	>
60	>	virtual std::string getType() {return atomType_->getName();}
61	>
62	>	/**
63	>	* Returns the inertia tensor of this stuntdouble
64	>	* @return the inertia tensor of this stuntdouble
65	>	*/
66	>	virtual Mat3x3d getI();
67	>
68	>	/**
69	>	* Returns the gradient of this stuntdouble
70	>	* @return the inertia tensor of this stuntdouble
71	>	*/
72	>	virtual std::vector<RealType> getGrad();
73	>
74	>	virtual void accept(BaseVisitor* v);
75	>
76	>	/**
77	>	* Returns the AtomType of this Atom.
78	>	* @return the atom type of this atom
79	>	*/
80	>	AtomType* getAtomType() {
81	>	return atomType_;
82	>	}
83	>
84	>	//forward  functions of AtomType class
85	>	bool isCharge()  {
86	>	return atomType_->isCharge();
87	>	}
88	>
89	>	bool isDirectional() {
90	>	return atomType_->isDirectional();
91	>	}
92	>
93	>	bool isDipole()  {
94	>	return atomType_->isDipole();
95	>	}
96
97	<	virtual std::string getType() {return atomType_->getName();}
98	<
99	<	/**
100	<	* Returns the inertia tensor of this stuntdouble
101	<	* @return the inertia tensor of this stuntdouble
102	<	*/
103	<	virtual Mat3x3d getI();
104	<
105	<	/**
106	<	* Returns the gradient of this stuntdouble
107	<	* @return the inertia tensor of this stuntdouble
71	<	*/
72	<	virtual std::vector<double> getGrad();
73	<
74	<	virtual void accept(BaseVisitor* v);
75	<
76	<	/**
77	<	* Returns the AtomType of this Atom.
78	<	* @return the atom type of this atom
79	<	*/
80	<	AtomType* getAtomType() {
81	<	return atomType_;
82	<	}
97	>	bool isQudrapole()  {
98	>	return atomType_->isQuadrupole();
99	>	}
100	>
101	>	bool isMultipole()  {
102	>	return atomType_->isMultipole();
103	>	}
104	>
105	>	bool isGayBerne()  {
106	>	return atomType_->isGayBerne();
107	>	}
108
109	<	//forward  functions of AtomType class
110	<	bool    isCharge()  {
111	<	return atomType_->isCharge();
87	<	}
88	<
89	<	bool    isDirectional() {
90	<	return atomType_->isDirectional();
91	<	}
109	>	bool isSticky()  {
110	>	return atomType_->isSticky();
111	>	}
112
113	<	bool    isDipole()  {
114	<	return atomType_->isDipole();
115	<	}
113	>	bool isShape()  {
114	>	return atomType_->isShape();
115	>	}
116	>
117	>	bool isMetal() {
118	>	return atomType_->isMetal();
119	>	}
120
121	<	bool    isQudrapole()  {
122	<	return atomType_->isQuadrupole();
123	<	}
124	<
125	<	bool    isMultipole()  {
126	<	return atomType_->isMultipole();
127	<	}
128	<
129	<	bool    isGayBerne()  {
106	<	return atomType_->isGayBerne();
107	<	}
108	<
109	<	bool    isSticky()  {
110	<	return atomType_->isSticky();
111	<	}
121	>	int getIdent() {
122	>	return atomType_->getIdent();
123	>	}
124	>
125	>	protected:
126	>	AtomType* atomType_;
127	>	};
128	>
129	>	}//namespace OpenMD
130
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	–
131		#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 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

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