src/visitors/AtomData.hpp

 /*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */
 
#ifndef VISITOR_ATOMDATA_HPP
#define VISITOR_ATOMDATA_HPP
#include <string>
#include <vector>

#include "utils/GenericData.hpp"
#include "math/Vector3.hpp"

namespace oopse {

struct AtomInfo {
    std::string AtomType;
    Vector3d pos;
    Vector3d dipole;  
};

class AtomData : public GenericData{
    public:

        AtomData(const std::string& id = "ATOMDATA") : GenericData(id) {}

        ~AtomData() {
            std::vector<AtomInfo*>::iterator i;
            AtomInfo* atomInfo;

            for(atomInfo = beginAtomInfo(i); atomInfo; atomInfo  = nextAtomInfo(i)) {
                delete atomInfo;
            }
            data.clear();
        }
        
        void addAtomInfo(AtomInfo* info) {data.push_back(info);}

        void clearAllAtomInfo();

        AtomInfo* beginAtomInfo(std::vector<AtomInfo*>::iterator& i){
            i = data.begin();
            return i != data.end()? *i : NULL;
        }

        AtomInfo* nextAtomInfo(std::vector<AtomInfo*>::iterator& i){
            ++i;
            return i != data.end()? *i: NULL;
        }

        std::vector<AtomInfo*> getData() {return data;}

        int getSize() {return data.size();}

    protected:

        std::vector<AtomInfo*> data;
};


}
#endif //VISITOR_ATOMDATA_HPP
Revision:	1930
Committed:	Wed Jan 12 22:41:40 2005 UTC (19 years, 5 months ago) by gezelter
File size:	3341 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	User	Rev	Content
1	gezelter	1930	/*
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. 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
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42	tim	1625	#ifndef VISITOR_ATOMDATA_HPP
43			#define VISITOR_ATOMDATA_HPP
44	gezelter	1930	#include <string>
45			#include <vector>
46
47	tim	1625	#include "utils/GenericData.hpp"
48	gezelter	1930	#include "math/Vector3.hpp"
49	tim	1625
50			namespace oopse {
51
52			struct AtomInfo {
53	gezelter	1930	std::string AtomType;
54			Vector3d pos;
55			Vector3d dipole;
56	tim	1625	};
57
58			class AtomData : public GenericData{
59	gezelter	1930	public:
60	tim	1625
61	gezelter	1930	AtomData(const std::string& id = "ATOMDATA") : GenericData(id) {}
62	tim	1625
63	gezelter	1930	~AtomData() {
64			std::vector<AtomInfo*>::iterator i;
65			AtomInfo* atomInfo;
66
67			for(atomInfo = beginAtomInfo(i); atomInfo; atomInfo = nextAtomInfo(i)) {
68			delete atomInfo;
69			}
70			data.clear();
71			}
72
73			void addAtomInfo(AtomInfo* info) {data.push_back(info);}
74
75			void clearAllAtomInfo();
76
77			AtomInfo* beginAtomInfo(std::vector<AtomInfo*>::iterator& i){
78			i = data.begin();
79			return i != data.end()? *i : NULL;
80			}
81
82			AtomInfo* nextAtomInfo(std::vector<AtomInfo*>::iterator& i){
83			++i;
84			return i != data.end()? *i: NULL;
85			}
86
87			std::vector<AtomInfo*> getData() {return data;}
88
89			int getSize() {return data.size();}
90
91			protected:
92
93			std::vector<AtomInfo*> data;
94	tim	1625	};
95
96
97			}
98			#endif //VISITOR_ATOMDATA_HPP