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1 | < | #ifndef __GENERICDATA_H__ |
2 | < | #define __GENERICDATA_H__ |
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. 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 | > | /** |
43 | > | * @file GenericData.hpp |
44 | > | * @brief |
45 | > | * @author tlin |
46 | > | * @date 09/20/2004 |
47 | > | * @time 9:30am |
48 | > | * @version 1.0 |
49 | > | */ |
50 | > | |
51 | > | #ifndef UTIL_GENERICDATA_HPP |
52 | > | #define UTIL_GENERICDATA_HPP |
53 | ||
54 | < | #include <algorithm> |
54 | > | #include <list> |
55 | #include <string> | |
56 | #include <vector> | |
57 | + | #include "config.h" |
58 | + | namespace oopse{ |
59 | ||
60 | < | #define ZCONSTIME_ID "ZCONSTIME" |
61 | < | #define ZCONSPARADATA_ID "ZCONSPARA" |
62 | < | #define ZCONSFILENAME_ID "ZCONSFILENAME" |
63 | < | #define ZCONSTOL_ID "ZCONSTOL" |
64 | < | #define ZCONSFORCEPOLICY_ID "ZCONSFORCEPOLICY" |
65 | < | #define ZCONSGAP_ID "ZCONSGAP" |
66 | < | #define ZCONSFIXTIME_ID "ZCONSFIXTIME" |
15 | < | #define ZCONSUSINGSMD_ID "ZCONSUSINGSMD" |
60 | > | /** |
61 | > | * @ class GenericData GenericData.hpp "utils/GenericData.hpp" |
62 | > | * @brief Base class for generic data which is associated with an id |
63 | > | */ |
64 | > | class GenericData{ |
65 | > | public: |
66 | > | GenericData() : id_("UndefinedGenericData"){} |
67 | ||
68 | < | #define CHIVALUE_ID "CHIVALUE" |
18 | < | #define INTEGRALOFCHIDT_ID "INTEGRALOFCHIDT" |
19 | < | #define ETAVALUE_ID "ETAVALUE" |
68 | > | GenericData(const std::string& id) { setID(id); } |
69 | ||
70 | < | using namespace std; |
22 | < | //////////////////////////////////////////////////////////////////////////////// |
23 | < | //Declaration of GenericData |
24 | < | //////////////////////////////////////////////////////////////////////////////// |
25 | < | class GenericData |
26 | < | { |
27 | < | public: |
28 | < | GenericData(); |
29 | < | GenericData(const GenericData& rhs) { id = rhs.getID(); } |
30 | < | GenericData& operator =(const GenericData& rhs); |
70 | > | /** virtual destructor */ |
71 | virtual ~GenericData() {} | |
72 | ||
33 | – | const string& getID() const { return id; } |
34 | – | void setID(const string& rhs) { id = rhs; } |
73 | ||
74 | < | protected: |
75 | < | string id; |
76 | < | }; |
74 | > | /** |
75 | > | * Returns the id of this generic data |
76 | > | * |
77 | > | * @return the id of this generic data |
78 | > | * |
79 | > | * @see #setID |
80 | > | */ |
81 | > | const std::string getID() const { return id_; } |
82 | ||
83 | < | /** |
84 | < | * Something we can improve it here is to use template |
85 | < | */ |
86 | < | //////////////////////////////////////////////////////////////////////////////// |
87 | < | //Declaration of IntData |
88 | < | //////////////////////////////////////////////////////////////////////////////// |
89 | < | class IntData : public GenericData{ |
83 | > | /** |
84 | > | * Sets the id of this generic data |
85 | > | * |
86 | > | * @param id the id to be set |
87 | > | * |
88 | > | * @see #getID |
89 | > | */ |
90 | > | void setID(const std::string& id) { id_ = id; } |
91 | ||
92 | < | public: |
92 | > | |
93 | > | private: |
94 | > | GenericData(const GenericData&); |
95 | > | GenericData& operator=(GenericData&); |
96 | > | std::string id_; |
97 | ||
98 | < | double getData() { return data; } |
51 | < | void setData(int rhs) { data = rhs; } |
98 | > | }; |
99 | ||
100 | < | protected: |
101 | < | int data; |
102 | < | }; |
100 | > | /** |
101 | > | * @class SimpleTypeData |
102 | > | * @brief SimpleTypeData class is a POD repository class |
103 | > | * @warning ElemDataType must be copy constructible, and copy assignable |
104 | > | */ |
105 | > | template<typename ElemDataType> class SimpleTypeData : public GenericData{ |
106 | ||
57 | – | //////////////////////////////////////////////////////////////////////////////// |
58 | – | //Declaration of DoubleData |
59 | – | //////////////////////////////////////////////////////////////////////////////// |
60 | – | class DoubleData : public GenericData{ |
61 | – | |
107 | public: | |
108 | + | SimpleTypeData() : GenericData(), data_(ElemDataType()) {} |
109 | + | SimpleTypeData(const std::string& id) : GenericData(id), data_(ElemDataType()) {} |
110 | + | SimpleTypeData(const std::string&id , const ElemDataType& data) : GenericData(id), data_(data) {} |
111 | + | template<typename T> |
112 | + | SimpleTypeData(const SimpleTypeData<T>& s) { |
113 | + | data_ = s.getData(); |
114 | + | } |
115 | ||
116 | < | double getData() { return data; } |
117 | < | void setData(double rhs) { data = rhs; } |
116 | > | SimpleTypeData<ElemDataType>& operator =(const SimpleTypeData<ElemDataType>& s) { |
117 | > | if (this == &s) |
118 | > | return *this; |
119 | > | |
120 | > | data_ = s.getData(); |
121 | > | return *this; |
122 | > | } |
123 | > | |
124 | > | template<typename T> |
125 | > | SimpleTypeData<ElemDataType>& operator =(const SimpleTypeData<T>& s) { |
126 | > | data_ = s.getData(); |
127 | > | return *this; |
128 | > | } |
129 | > | |
130 | > | /** Returns POD data */ |
131 | > | const ElemDataType& getData() const {return data_;} |
132 | > | ElemDataType& getData() {return data_;} |
133 | > | /** |
134 | > | * Sets POD data |
135 | > | * @data POD data to be set |
136 | > | */ |
137 | > | void setData(const ElemDataType& data) { data_ = data; } |
138 | ||
139 | < | protected: |
140 | < | double data; |
141 | < | }; |
139 | > | private: |
140 | > | ElemDataType data_; |
141 | > | }; |
142 | ||
143 | < | //////////////////////////////////////////////////////////////////////////////// |
144 | < | //Declaration of StringData |
73 | < | //////////////////////////////////////////////////////////////////////////////// |
74 | < | class StringData : public GenericData{ |
143 | > | /** BoolGenericData is a generic data type contains a bool variable */ |
144 | > | typedef SimpleTypeData<bool> BoolGenericData; |
145 | ||
146 | < | public: |
147 | < | const string& getData() const { return data; } |
78 | < | void setData(const string& rhs) { data = rhs; } |
79 | < | protected: |
80 | < | string data; |
81 | < | }; |
146 | > | /** IntGenericData is a generic data type contains an integer variable */ |
147 | > | typedef SimpleTypeData<int> IntGenericData; |
148 | ||
149 | < | //////////////////////////////////////////////////////////////////////////////// |
150 | < | //Declaration of BoolData |
85 | < | //////////////////////////////////////////////////////////////////////////////// |
86 | < | class BoolData : public GenericData{ |
87 | < | public: |
88 | < | bool getData() const { return data; } |
89 | < | void setData(const bool rhs) { data = rhs; } |
90 | < | protected: |
91 | < | bool data; |
149 | > | /** FloatGenericData is a generic data type contains a float variable */ |
150 | > | typedef SimpleTypeData<float> FloatGenericData; |
151 | ||
152 | < | }; |
152 | > | /** DoubleGenericData is a generic data type contains a RealType variable */ |
153 | > | typedef SimpleTypeData<RealType> DoubleGenericData; |
154 | > | |
155 | > | /** |
156 | > | * @typedef StringGenericData |
157 | > | * A generic data type contains a std::string variable |
158 | > | * |
159 | > | * @code |
160 | > | * StringGenericData* s = new StringGenericData("MyStringGenericData"); |
161 | > | * PropertyMap propMap; |
162 | > | * GenericData* gdata; |
163 | > | * |
164 | > | * s->setData("OOPSE"); |
165 | > | * propMap->addProperty(s); |
166 | > | * |
167 | > | * gdata = propMap->getPropertyByName("MyStringGenericData"); |
168 | > | * if (gdata != NULL){ |
169 | > | * s = dynamic_cast<StringGenericData*>(gdata); |
170 | > | * if (s != NULL) |
171 | > | * std::cout << s->getData() << std::endl; |
172 | > | * } |
173 | > | * |
174 | > | * @endcode |
175 | > | */ |
176 | > | typedef SimpleTypeData<std::string> StringGenericData; |
177 | ||
178 | < | //////////////////////////////////////////////////////////////////////////////// |
179 | < | //Declaration of ZConsParaData |
180 | < | //////////////////////////////////////////////////////////////////////////////// |
181 | < | struct ZConsParaItem { |
182 | < | int zconsIndex; |
183 | < | bool havingZPos; |
184 | < | double zPos; |
185 | < | double kRatio; |
186 | < | bool havingCantVel; |
187 | < | double cantVel; |
188 | < | }; |
178 | > | /** |
179 | > | * @class STLContainerTypeData |
180 | > | * @brief STL container type generic data which is associated with an id |
181 | > | * |
182 | > | * @template ContainerType |
183 | > | * @template ElemDataType |
184 | > | */ |
185 | > | template <typename ElemDataType > |
186 | > | class VectorTypeData : public GenericData { |
187 | > | public: |
188 | > | typedef VectorTypeData<ElemDataType> SelfType; |
189 | ||
190 | < | class ZConsParaData : public GenericData{ |
190 | > | VectorTypeData(const std::string& id) |
191 | > | : GenericData(id){} |
192 | > | |
193 | > | VectorTypeData(const SelfType& s) : data_(s){} |
194 | ||
195 | < | public: |
196 | < | ZConsParaData(); |
197 | < | void addItem(ZConsParaItem& item) {data.push_back(item);} |
112 | < | vector<ZConsParaItem>* getData() {return &data;} |
113 | < | void setData(vector<ZConsParaItem>& theData) {data = theData;} |
114 | < | void sortByIndex(); |
115 | < | bool isIndexUnique(); |
195 | > | SelfType& operator =(const SelfType& s){ |
196 | > | if (this == &s) |
197 | > | return *this; |
198 | ||
199 | + | this->data_ = s.data_; |
200 | + | return *this; |
201 | + | } |
202 | + | |
203 | private: | |
204 | < | vector<ZConsParaItem> data; |
204 | > | std::vector<ElemDataType> data_; |
205 | }; | |
206 | ||
207 | < | class ZConsParaSortCriterion{ |
208 | < | public: |
209 | < | bool operator ()(const ZConsParaItem& item1, const ZConsParaItem& item2){ |
210 | < | return item1.zconsIndex < item2.zconsIndex; |
211 | < | } |
207 | > | /** |
208 | > | * @typedef IntVectorGenericData |
209 | > | * A generic data type contains a std::vector<int> variable. |
210 | > | */ |
211 | > | typedef VectorTypeData<int> IntVectorGenericData; |
212 | ||
213 | < | }; |
213 | > | /** |
214 | > | * @typedef IntVectorGenericData |
215 | > | * A generic data type contains a std::vector<float> variable. |
216 | > | */ |
217 | > | typedef VectorTypeData<float> FloatVectorGenericData; |
218 | ||
219 | < | //////////////////////////////////////////////////////////////////////////////// |
220 | < | //Declaration of IntData |
221 | < | //////////////////////////////////////////////////////////////////////////////// |
222 | < | class DoubleArrayData : public GenericData{ |
219 | > | /** |
220 | > | * @typedef IntVectorGenericData |
221 | > | * A generic data type contains a std::vector<RealType> variable. |
222 | > | */ |
223 | > | typedef VectorTypeData<RealType> DoubleVectorGenericData; |
224 | ||
225 | < | public: |
226 | < | vector<double> getData() const { return data; } |
227 | < | void setData(double* source, int num){ |
228 | < | data.clear(); |
229 | < | for(int i = 0; i < num; i++) |
230 | < | data.push_back(source[i]); |
231 | < | } |
232 | < | protected: |
233 | < | vector<double> data; |
234 | < | }; |
225 | > | /** |
226 | > | * @typedef StringVectorGenericData |
227 | > | * A generic data type contains a std::vector<string> variable. |
228 | > | * |
229 | > | * @code |
230 | > | * StringVectorGenericData* sv = new StringVectorGenericData("MyStringVector"); |
231 | > | * GenericData* gdata; |
232 | > | * PropertyMap propMap; |
233 | > | * std::vector<std::string>::iterator iter; |
234 | > | * |
235 | > | * sv->push_back("Hello World"); |
236 | > | * sv->push_back("OOPSE"); |
237 | > | * |
238 | > | * propMap.addProperty(sv); |
239 | > | * |
240 | > | * gdata = propMap.getPropertyByName("MyStringVector"); |
241 | > | * |
242 | > | * if (gdata != NULL){ |
243 | > | * |
244 | > | * sv = dynamic_cast<StringVectorGenericData*>(gdata); |
245 | > | * |
246 | > | * if (sv != NULL){ |
247 | > | * for (iter = sv->begin(); iter != sv->end(); ++ iter) |
248 | > | * std::cout << *iter << std::endl; |
249 | > | * } |
250 | > | * } |
251 | > | * @endcode |
252 | > | */ |
253 | > | typedef VectorTypeData<std::string> StringVectorGenericData; |
254 | > | |
255 | ||
256 | < | //////////////////////////////////////////////////////////////////////////////// |
257 | < | //Declaration of AtomData |
147 | < | //////////////////////////////////////////////////////////////////////////////// |
148 | < | struct AtomInfo : public GenericData{ |
149 | < | public: |
150 | < | string AtomType; |
151 | < | double pos[3]; |
152 | < | double dipole[3]; |
153 | < | }; |
154 | < | |
155 | < | class AtomData : public GenericData{ |
156 | < | public: |
157 | < | ~AtomData(); |
158 | < | void addAtomInfo(AtomInfo* info) {data.push_back(info);} |
159 | < | void clearAllAtomInfo(); |
160 | < | AtomInfo* beginAtomInfo(vector<AtomInfo*>::iterator& i){ |
161 | < | i = data.begin(); |
162 | < | return i != data.end()? *i : NULL; |
163 | < | } |
164 | < | AtomInfo* nextAtomInfo(vector<AtomInfo*>::iterator& i){ |
165 | < | ++i; |
166 | < | return i != data.end()? *i: NULL; |
167 | < | } |
168 | < | vector<AtomInfo*> getData() {return data;} |
169 | < | int getSize() {return data.size();} |
170 | < | protected: |
171 | < | vector<AtomInfo*> data; |
172 | < | }; |
173 | < | |
174 | < | #endif |
256 | > | } // namespace oopse |
257 | > | #endif //UTIL _GENERICDATA_HPP |
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