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Comparing trunk/src/brains/BlockSnapshotManager.cpp (file contents):
Revision 1215 by xsun, Wed Jan 23 21:22:37 2008 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 6 | Line 6
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
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
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.
# Line 37 | Line 28
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   #include <algorithm>
42   #include "brains/BlockSnapshotManager.hpp"
# Line 46 | Line 46
46   #include "brains/SimInfo.hpp"
47   #include "io/DumpReader.hpp"
48  
49 < namespace oopse {
49 > namespace OpenMD {
50    BlockSnapshotManager::BlockSnapshotManager(SimInfo* info, const std::string& filename,
51                                               int storageLayout, int blockCapacity)
52      : SnapshotManager(storageLayout), info_(info), blockCapacity_(blockCapacity),
# Line 88 | Line 88 | namespace oopse {
88        std::cout << "-----------------------------------------------------"<<std::endl;
89        std::cout << "BlockSnapshotManager memory report:" << std::endl;
90        std::cout << "\n";
91 <      std::cout << " Physical Memory available:\t" << (unsigned long)physMem <<  " bytes" <<std::endl;
92 <      std::cout << "    Resident Memory in use:\t" << (unsigned long)rssMem << " bytes" <<std::endl;
93 <      std::cout << "Memory available for OOPSE:\t" << (unsigned long)avaliablePhysMem << " bytes" <<std::endl;
94 <      std::cout << "     Bytes per StuntDouble:\t" << (unsigned long)bytesPerStuntDouble <<std::endl;
95 <      std::cout << "           Bytes per Frame:\t" << (unsigned long)bytesPerFrame <<std::endl;
96 <      std::cout << "            Frame Capacity:\t" << (unsigned long)frameCapacity <<std::endl;
97 <      std::cout << "      Frames in trajectory:\t" << (unsigned long)nframes_ <<std::endl;
98 <      std::cout << "       Snapshots per Block:\t" << (unsigned long)nSnapshotPerBlock_ <<std::endl;
99 <      std::cout << "    Total number of Blocks:\t" << (unsigned long)nblocks << std::endl;
91 >      std::cout << "  Physical Memory available:\t" << (unsigned long)physMem <<  " bytes" <<std::endl;
92 >      std::cout << "     Resident Memory in use:\t" << (unsigned long)rssMem << " bytes" <<std::endl;
93 >      std::cout << "Memory available for OpenMD:\t" << (unsigned long)avaliablePhysMem << " bytes" <<std::endl;
94 >      std::cout << "      Bytes per StuntDouble:\t" << (unsigned long)bytesPerStuntDouble <<std::endl;
95 >      std::cout << "            Bytes per Frame:\t" << (unsigned long)bytesPerFrame <<std::endl;
96 >      std::cout << "             Frame Capacity:\t" << (unsigned long)frameCapacity <<std::endl;
97 >      std::cout << "       Frames in trajectory:\t" << (unsigned long)nframes_ <<std::endl;
98 >      std::cout << "        Snapshots per Block:\t" << (unsigned long)nSnapshotPerBlock_ <<std::endl;
99 >      std::cout << "     Total number of Blocks:\t" << (unsigned long)nblocks << std::endl;
100        std::cout << "-----------------------------------------------------"<<std::endl;
101      
102      }
# Line 116 | Line 116 | namespace oopse {
116      }
117    }
118  
119 +   Snapshot* BlockSnapshotManager::getSnapshot(int id) {
120 +    currentSnapshot_ = snapshots_[id];
121 +    return snapshots_[id];
122 +  }
123  
120 –  // virtual Snapshot* BlockSnapshotManager::getSnapshot(int id) {
121 –  //  currentSnapshot_ = snapshots[id];
122 –  //  return snapshots_[id];
123 –  //}
124 –
124    int BlockSnapshotManager::getNActiveBlocks() {
125   #ifdef __RWSTD  
126      int count = 0;
# Line 213 | Line 212 | namespace oopse {
212  
213    std::vector<int> BlockSnapshotManager::getActiveBlocks() {
214      std::vector<int> result;
215 <    oopse::copy_if(activeBlocks_.begin(), activeBlocks_.end(), std::back_inserter(result),
215 >    OpenMD::copy_if(activeBlocks_.begin(), activeBlocks_.end(), std::back_inserter(result),
216                     std::bind2nd(std::not_equal_to<int>(), -1));
217      return result;    
218    }

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