ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

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 1710 by gezelter, Fri May 18 21:44:02 2012 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]  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{
56	>	namespace OpenMD{
57		class Atom : public StuntDouble {
58		public:
59		Atom(AtomType* at);
60	<
60	>
61		virtual std::string getType() {return atomType_->getName();}
62	<
62	>
63		/**
64		* Returns the inertia tensor of this stuntdouble
65		* @return the inertia tensor of this stuntdouble
66		*/
67		virtual Mat3x3d getI();
68	<
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	<
74	>
75		virtual void accept(BaseVisitor* v);
76	<
76	>
77		/**
78		* Returns the AtomType of this Atom.
79		* @return the atom type of this atom
#	Line 80 | Line 81 | namespace oopse{
81		AtomType* getAtomType() {
82		return atomType_;
83		}
84	<
84	>
85		//forward  functions of AtomType class
86	<	bool    isCharge()  {
86	>	bool isCharge()  {
87		return atomType_->isCharge();
88		}
89	<
90	<	bool    isDirectional() {
89	>
90	>	bool isDirectional() {
91		return atomType_->isDirectional();
92		}
93	<
94	<	bool    isDipole()  {
93	>
94	>	bool isDipole()  {
95		return atomType_->isDipole();
96		}
97	<
98	<	bool    isQudrapole()  {
98	<	return atomType_->isQuadrupole();
99	<	}
100	<
101	<	bool    isMultipole()  {
97	>
98	>	bool isMultipole()  {
99		return atomType_->isMultipole();
100		}
101	<
102	<	bool    isGayBerne()  {
101	>
102	>	bool isGayBerne()  {
103		return atomType_->isGayBerne();
104		}
105
106	<	bool    isSticky()  {
106	>	bool isSticky()  {
107		return atomType_->isSticky();
108		}
109
110	<	bool    isShape()  {
110	>	bool isShape()  {
111		return atomType_->isShape();
112		}
113	+
114	+	bool isMetal() {
115	+	return atomType_->isMetal();
116	+	}
117
118		int getIdent() {
119		return atomType_->getIdent();
120		}
121	<
121	>
122		protected:
123		AtomType* atomType_;
124		};
125	+
126	+	}//namespace OpenMD
127
125	–	}//namepace oopse
126	–
128		#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 1710 by gezelter, Fri May 18 21:44:02 2012 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines