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

Comparing:
trunk/src/primitives/Atom.hpp (file contents), Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
branches/development/src/primitives/Atom.hpp (file contents), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

#	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{
55	>	namespace OpenMD{
56		class Atom : public StuntDouble {
57		public:
58		Atom(AtomType* at);
59	<
59	>
60		virtual std::string getType() {return atomType_->getName();}
61	<
61	>
62		/**
63		* Returns the inertia tensor of this stuntdouble
64		* @return the inertia tensor of this stuntdouble
65		*/
66		virtual Mat3x3d getI();
67	<
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	<
73	>
74		virtual void accept(BaseVisitor* v);
75	<
75	>
76		/**
77		* Returns the AtomType of this Atom.
78		* @return the atom type of this atom
#	Line 80 | Line 80 | namespace oopse{
80		AtomType* getAtomType() {
81		return atomType_;
82		}
83	<
83	>
84		//forward  functions of AtomType class
85	<	bool    isCharge()  {
85	>	bool isCharge()  {
86		return atomType_->isCharge();
87		}
88	<
89	<	bool    isDirectional() {
88	>
89	>	bool isDirectional() {
90		return atomType_->isDirectional();
91		}
92	<
93	<	bool    isDipole()  {
92	>
93	>	bool isDipole()  {
94		return atomType_->isDipole();
95		}
96
97	<	bool    isQudrapole()  {
97	>	bool isQudrapole()  {
98		return atomType_->isQuadrupole();
99		}
100	<
101	<	bool    isMultipole()  {
100	>
101	>	bool isMultipole()  {
102		return atomType_->isMultipole();
103		}
104	<
105	<	bool    isGayBerne()  {
104	>
105	>	bool isGayBerne()  {
106		return atomType_->isGayBerne();
107		}
108
109	<	bool    isSticky()  {
109	>	bool isSticky()  {
110		return atomType_->isSticky();
111		}
112
113	<	bool    isShape()  {
113	>	bool isShape()  {
114		return atomType_->isShape();
115		}
116	+
117	+	bool isMetal() {
118	+	return atomType_->isMetal();
119	+	}
120
121		int getIdent() {
122		return atomType_->getIdent();
123		}
124	<
124	>
125		protected:
126		AtomType* atomType_;
127		};
128	+
129	+	}//namespace OpenMD
130
125	–	}//namepace oopse
126	–
131		#endif //PRIMITIVES_ATOM_HPP

Comparing:
trunk/src/primitives/Atom.hpp (property svn:keywords), Revision 963 by tim, Wed May 17 21:51:42 2006 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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