src/utils/TypeContainer.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.
 */
 
/**
 * @file TypeContainer.hpp
 * @author tlin
 * @date 11/04/2004
 * @time 13:51am
 * @version 1.0
 */

#ifndef UTILS_TYPECONTAINER_HPP
#define UTILS_TYPECONTAINER_HPP
#include <algorithm>
#include <map>
#include <vector>

#include "utils/Utility.hpp"

namespace oopse {

  /**
   * @class TypeContainer TypeContainer.hpp "utils/TypeContainer.hpp"
   */
  template<class ElemType, int SIZE>
  class TypeContainer {
  public:
            
    typedef ElemType* ElemPtr;
    typedef std::vector<std::string> KeyType;
    typedef typename KeyType::iterator KeyTypeIterator;
    typedef std::pair<int, ElemPtr> ValueType;
    typedef typename std::map<KeyType, ValueType> MapType;
    typedef typename std::map<KeyType, ValueType>::iterator MapTypeIterator;
    typedef typename MapType::value_type value_type;
    typedef typename std::vector<int> MutableValues;

    TypeContainer() : index_(0) {}
            
    ~TypeContainer() {
      MapTypeIterator i;
      for (i = data_.begin(); i != data_.end(); ++i) {
        delete (i->second).second;
      }
      data_.clear();
    }
            
    bool add(KeyType& keys, ElemPtr elem) {
      assert(keys.size() == SIZE);
      assert(elem);
      return data_.insert(value_type(keys, std::make_pair(index_++,elem))).second;
    }

    bool replace(KeyType& keys, ElemPtr elem) {
      assert(keys.size() == SIZE);
      assert(elem);     

      MapTypeIterator i;
      i = data_.find(keys);
      if (i!=data_.end()) {
        data_[keys] = std::make_pair((i->second).first, elem);
        return true;
      } else {
        return data_.insert(value_type(keys, std::make_pair(index_++,elem))).second;
      }      
    }

    /** Exact Match */
    ElemPtr find(KeyType& keys) {
      assert(keys.size() == SIZE);
      MapTypeIterator i;
      ValueType foundType;
                
      i = data_.find(keys);
      if (i != data_.end()) {
        return (i->second).second;
      }

      KeyType reversedKeys = keys;
      std::reverse(reversedKeys.begin(), reversedKeys.end());

      i = data_.find(reversedKeys);
      if (i != data_.end()) {
        return (i->second).second;
      } else {
        return NULL;
      }
                
    }

    ElemPtr permutedFindSkippingFirstElement(KeyType& keys) {
      assert(keys.size() == SIZE);
      MapTypeIterator i;
      ValueType foundType;
                
      KeyType permutedKeys = keys;

      // skip the first element:
      KeyTypeIterator start;
      start = permutedKeys.begin();
      start++;

      std::sort(start, permutedKeys.end());

      do {
        i = data_.find(permutedKeys);
        if (i != data_.end()) {
          return (i->second).second;      
        }       
      } while ( std::next_permutation(start, permutedKeys.end()) );

      return NULL;                
    }


    /**
     * @todo 
     */
    ElemPtr find(KeyType& keys, const std::string& wildCard) {
      assert(keys.size() == SIZE);
                
      std::vector<KeyTypeIterator> iterCont;
      KeyType replacedKey;
      MapTypeIterator i;
      std::vector<ValueType> foundTypes;
                
      while (replaceWithWildCard(iterCont, keys, replacedKey, wildCard)) {                    
        i = data_.find(replacedKey);
        if (i != data_.end()) {
          foundTypes.push_back(i->second);
        }
      }

      //reverse the order of keys
      KeyType reversedKeys = keys;
      std::reverse(reversedKeys.begin(), reversedKeys.end());

      //if the reversedKeys is the same as keys, just skip it
      if (reversedKeys != keys) {

                    
        //empty the iterator container
        iterCont.clear();

        while (replaceWithWildCard(iterCont, reversedKeys, replacedKey, wildCard)) {
          i = data_.find(replacedKey);
          if (i != data_.end()) {
            foundTypes.push_back(i->second);
          }
        }

        //replaceWithWildCard can not generate this particular sequence, we have to 
        //do it manually                
        KeyType allWildCards(SIZE, wildCard);
        i = data_.find(replacedKey);
        if (i != data_.end()) {
          foundTypes.push_back(i->second);
        }

      }

      typename std::vector<ValueType>::iterator j;                
      j = std::min_element(foundTypes.begin(), foundTypes.end());

      return j == foundTypes.end() ? NULL : j->second;
    }

    unsigned int size() {
      return data_.size();
    }

    ElemPtr beginType(MapTypeIterator& i) {
      i = data_.begin();
      return i  != data_.end() ? (i->second).second : NULL;
    }

    ElemPtr nextType(MapTypeIterator& i) {
      ++i;
      return i  != data_.end() ? (i->second).second : NULL;
    }
            
  private:
    int index_;
    MapType data_;        
            
  };


}//end namespace oopse

#endif //UTILS_TYPECONTAINER_HPP
Revision:	3460
Committed:	Mon Oct 13 21:35:22 2008 UTC (15 years, 8 months ago) by cli2
File size:	6730 byte(s)
Log Message:	Fixes for Inversions for use with Amber
#	Content
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 TypeContainer.hpp
44	* @author tlin
45	* @date 11/04/2004
46	* @time 13:51am
47	* @version 1.0
48	*/
49
50	#ifndef UTILS_TYPECONTAINER_HPP
51	#define UTILS_TYPECONTAINER_HPP
52	#include <algorithm>
53	#include <map>
54	#include <vector>
55
56	#include "utils/Utility.hpp"
57
58	namespace oopse {
59
60	/**
61	* @class TypeContainer TypeContainer.hpp "utils/TypeContainer.hpp"
62	*/
63	template<class ElemType, int SIZE>
64	class TypeContainer {
65	public:
66
67	typedef ElemType* ElemPtr;
68	typedef std::vector<std::string> KeyType;
69	typedef typename KeyType::iterator KeyTypeIterator;
70	typedef std::pair<int, ElemPtr> ValueType;
71	typedef typename std::map<KeyType, ValueType> MapType;
72	typedef typename std::map<KeyType, ValueType>::iterator MapTypeIterator;
73	typedef typename MapType::value_type value_type;
74	typedef typename std::vector<int> MutableValues;
75
76	TypeContainer() : index_(0) {}
77
78	~TypeContainer() {
79	MapTypeIterator i;
80	for (i = data_.begin(); i != data_.end(); ++i) {
81	delete (i->second).second;
82	}
83	data_.clear();
84	}
85
86	bool add(KeyType& keys, ElemPtr elem) {
87	assert(keys.size() == SIZE);
88	assert(elem);
89	return data_.insert(value_type(keys, std::make_pair(index_++,elem))).second;
90	}
91
92	bool replace(KeyType& keys, ElemPtr elem) {
93	assert(keys.size() == SIZE);
94	assert(elem);
95
96	MapTypeIterator i;
97	i = data_.find(keys);
98	if (i!=data_.end()) {
99	data_[keys] = std::make_pair((i->second).first, elem);
100	return true;
101	} else {
102	return data_.insert(value_type(keys, std::make_pair(index_++,elem))).second;
103	}
104	}
105
106	/** Exact Match */
107	ElemPtr find(KeyType& keys) {
108	assert(keys.size() == SIZE);
109	MapTypeIterator i;
110	ValueType foundType;
111
112	i = data_.find(keys);
113	if (i != data_.end()) {
114	return (i->second).second;
115	}
116
117	KeyType reversedKeys = keys;
118	std::reverse(reversedKeys.begin(), reversedKeys.end());
119
120	i = data_.find(reversedKeys);
121	if (i != data_.end()) {
122	return (i->second).second;
123	} else {
124	return NULL;
125	}
126
127	}
128
129	ElemPtr permutedFindSkippingFirstElement(KeyType& keys) {
130	assert(keys.size() == SIZE);
131	MapTypeIterator i;
132	ValueType foundType;
133
134	KeyType permutedKeys = keys;
135
136	// skip the first element:
137	KeyTypeIterator start;
138	start = permutedKeys.begin();
139	start++;
140
141	std::sort(start, permutedKeys.end());
142
143	do {
144	i = data_.find(permutedKeys);
145	if (i != data_.end()) {
146	return (i->second).second;
147	}
148	} while ( std::next_permutation(start, permutedKeys.end()) );
149
150	return NULL;
151	}
152
153
154	/**
155	* @todo
156	*/
157	ElemPtr find(KeyType& keys, const std::string& wildCard) {
158	assert(keys.size() == SIZE);
159
160	std::vector<KeyTypeIterator> iterCont;
161	KeyType replacedKey;
162	MapTypeIterator i;
163	std::vector<ValueType> foundTypes;
164
165	while (replaceWithWildCard(iterCont, keys, replacedKey, wildCard)) {
166	i = data_.find(replacedKey);
167	if (i != data_.end()) {
168	foundTypes.push_back(i->second);
169	}
170	}
171
172	//reverse the order of keys
173	KeyType reversedKeys = keys;
174	std::reverse(reversedKeys.begin(), reversedKeys.end());
175
176	//if the reversedKeys is the same as keys, just skip it
177	if (reversedKeys != keys) {
178
179
180	//empty the iterator container
181	iterCont.clear();
182
183	while (replaceWithWildCard(iterCont, reversedKeys, replacedKey, wildCard)) {
184	i = data_.find(replacedKey);
185	if (i != data_.end()) {
186	foundTypes.push_back(i->second);
187	}
188	}
189
190	//replaceWithWildCard can not generate this particular sequence, we have to
191	//do it manually
192	KeyType allWildCards(SIZE, wildCard);
193	i = data_.find(replacedKey);
194	if (i != data_.end()) {
195	foundTypes.push_back(i->second);
196	}
197
198	}
199
200	typename std::vector<ValueType>::iterator j;
201	j = std::min_element(foundTypes.begin(), foundTypes.end());
202
203	return j == foundTypes.end() ? NULL : j->second;
204	}
205
206	unsigned int size() {
207	return data_.size();
208	}
209
210	ElemPtr beginType(MapTypeIterator& i) {
211	i = data_.begin();
212	return i != data_.end() ? (i->second).second : NULL;
213	}
214
215	ElemPtr nextType(MapTypeIterator& i) {
216	++i;
217	return i != data_.end() ? (i->second).second : NULL;
218	}
219
220	private:
221	int index_;
222	MapType data_;
223
224	};
225
226
227	}//end namespace oopse
228
229	#endif //UTILS_TYPECONTAINER_HPP