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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 1782 by gezelter, Wed Aug 22 02:28:28 2012 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	+	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	+	*/
42	+
43		#ifndef VISITOR_ATOMDATA_HPP
44		#define VISITOR_ATOMDATA_HPP
45	+	#include <string>
46	+	#include <vector>
47	+
48		#include "utils/GenericData.hpp"
49	+	#include "math/Vector3.hpp"
50
51	<	using namespace std;
51	>	namespace OpenMD {
52
53	<	namespace oopse {
53	>	struct AtomInfo {
54	>	AtomInfo() : hasCharge(false), hasVector(false), hasVelocity(false),
55	>	hasForce(false), pos(V3Zero), vec(V3Zero), vel(V3Zero),
56	>	frc(V3Zero), charge(0.0) {}
57	>
58	>	std::string atomTypeName;
59	>	Vector3d pos;
60	>	Vector3d vec;
61	>	Vector3d vel;
62	>	Vector3d frc;
63	>	RealType charge;
64	>	bool hasCharge;
65	>	bool hasVector;
66	>	bool hasVelocity;
67	>	bool hasForce;
68	>	};
69
70	<	struct AtomInfo {
70	>	class AtomData : public GenericData{
71		public:
11	–	string AtomType;
12	–	double pos[3];
13	–	double dipole[3];
14	–	};
72
73	<	class AtomData : public GenericData{
74	<	public:
18	<	AtomData(const string& id = "ATOMDATA") : GenericData(id) {}
73	>	AtomData(const std::string& id = "ATOMDATA") : GenericData(id) {}
74	>
75		~AtomData() {
76	<	vector<AtomInfo*>::iterator i;
77	<	AtomInfo* atomInfo;
76	>	std::vector<AtomInfo*>::iterator i;
77	>	AtomInfo* atomInfo;
78
79	<	for(atomInfo = beginAtomInfo(i); atomInfo; atomInfo  = nextAtomInfo(i))
80	<	delete atomInfo;
81	<
82	<	data.clear();
79	>	for(atomInfo = beginAtomInfo(i); atomInfo; atomInfo  = nextAtomInfo(i)) {
80	>	delete atomInfo;
81	>	}
82	>	data.clear();
83		}
84	+
85		void addAtomInfo(AtomInfo* info) {data.push_back(info);}
86	+
87		void clearAllAtomInfo();
88	<	AtomInfo* beginAtomInfo(vector<AtomInfo*>::iterator& i){
88	>
89	>	AtomInfo* beginAtomInfo(std::vector<AtomInfo*>::iterator& i){
90		i = data.begin();
91		return i != data.end()? *i : NULL;
92		}
93	<	AtomInfo* nextAtomInfo(vector<AtomInfo*>::iterator& i){
93	>
94	>	AtomInfo* nextAtomInfo(std::vector<AtomInfo*>::iterator& i){
95		++i;
96		return i != data.end()? *i: NULL;
97		}
98	<	vector<AtomInfo*> getData() {return data;}
98	>
99	>	std::vector<AtomInfo*> getData() {return data;}
100	>
101		int getSize() {return data.size();}
102	+
103		protected:
41	–	vector<AtomInfo*> data;
42	–	};
104
105	+	std::vector<AtomInfo*> data;
106	+	};
107
108	+
109		}
110		#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 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

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