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root/OpenMD/trunk/src/visitors/AtomData.hpp

Comparing trunk/src/visitors/AtomData.hpp (file contents):
Revision 132 by tim, Thu Oct 21 16:22:01 2004 UTC vs.
Revision 1456 by gezelter, Fri Jun 25 17:40:24 2010 UTC

#	Line 1 | Line 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
5	+	* non-exclusive, royalty free, license to use, modify and
6	+	* redistribute this software in source and binary code form, provided
7	+	* that the following conditions are met:
8	+	*
9	+	* 1. Redistributions of source code must retain the above copyright
10	+	*    notice, this list of conditions and the following disclaimer.
11	+	*
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.
16	+	*
17	+	* This software is provided "AS IS," without a warranty of any
18	+	* kind. All express or implied conditions, representations and
19	+	* warranties, including any implied warranty of merchantability,
20	+	* fitness for a particular purpose or non-infringement, are hereby
21	+	* excluded.  The University of Notre Dame and its licensors shall not
22	+	* be liable for any damages suffered by licensee as a result of
23	+	* using, modifying or distributing the software or its
24	+	* derivatives. In no event will the University of Notre Dame or its
25	+	* licensors be liable for any lost revenue, profit or data, or for
26	+	* direct, indirect, special, consequential, incidental or punitive
27	+	* damages, however caused and regardless of the theory of liability,
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		#ifndef VISITOR_ATOMDATA_HPP
43		#define VISITOR_ATOMDATA_HPP
44	+	#include <string>
45	+	#include <vector>
46	+
47		#include "utils/GenericData.hpp"
48	+	#include "math/Vector3.hpp"
49
50	<	using namespace std;
50	>	namespace OpenMD {
51
52	<	namespace oopse {
52	>	struct AtomInfo {
53	>	AtomInfo() : hasCharge(false), hasVector(false), hasVelocity(false),
54	>	hasForce(false), pos(V3Zero), vec(V3Zero), vel(V3Zero),
55	>	frc(V3Zero), charge(0.0) {}
56	>
57	>	std::string atomTypeName;
58	>	Vector3d pos;
59	>	Vector3d vec;
60	>	Vector3d vel;
61	>	Vector3d frc;
62	>	RealType charge;
63	>	bool hasCharge;
64	>	bool hasVector;
65	>	bool hasVelocity;
66	>	bool hasForce;
67	>	};
68
69	<	struct AtomInfo {
69	>	class AtomData : public GenericData{
70		public:
11	–	string AtomType;
12	–	double pos[3];
13	–	double dipole[3];
14	–	};
71
72	<	class AtomData : public GenericData{
73	<	public:
18	<	AtomData(const string& id = "ATOMDATA") : GenericData(id) {}
72	>	AtomData(const std::string& id = "ATOMDATA") : GenericData(id) {}
73	>
74		~AtomData() {
75	<	vector<AtomInfo*>::iterator i;
76	<	AtomInfo* atomInfo;
75	>	std::vector<AtomInfo*>::iterator i;
76	>	AtomInfo* atomInfo;
77
78	<	for(atomInfo = beginAtomInfo(i); atomInfo; atomInfo  = nextAtomInfo(i))
79	<	delete atomInfo;
80	<
81	<	data.clear();
78	>	for(atomInfo = beginAtomInfo(i); atomInfo; atomInfo  = nextAtomInfo(i)) {
79	>	delete atomInfo;
80	>	}
81	>	data.clear();
82		}
83	+
84		void addAtomInfo(AtomInfo* info) {data.push_back(info);}
85	+
86		void clearAllAtomInfo();
87	<	AtomInfo* beginAtomInfo(vector<AtomInfo*>::iterator& i){
87	>
88	>	AtomInfo* beginAtomInfo(std::vector<AtomInfo*>::iterator& i){
89		i = data.begin();
90		return i != data.end()? *i : NULL;
91		}
92	<	AtomInfo* nextAtomInfo(vector<AtomInfo*>::iterator& i){
92	>
93	>	AtomInfo* nextAtomInfo(std::vector<AtomInfo*>::iterator& i){
94		++i;
95		return i != data.end()? *i: NULL;
96		}
97	<	vector<AtomInfo*> getData() {return data;}
97	>
98	>	std::vector<AtomInfo*> getData() {return data;}
99	>
100		int getSize() {return data.size();}
101	+
102		protected:
41	–	vector<AtomInfo*> data;
42	–	};
103
104	+	std::vector<AtomInfo*> data;
105	+	};
106
107	+
108		}
109		#endif //VISITOR_ATOMDATA_HPP

Comparing trunk/src/visitors/AtomData.hpp (property svn:keywords):
Revision 132 by tim, Thu Oct 21 16:22:01 2004 UTC vs.
Revision 1456 by gezelter, Fri Jun 25 17:40:24 2010 UTC

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