| 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).           | 
| 38 | 
> | 
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).           | 
| 39 | 
  | 
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010). | 
| 40 | 
  | 
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). | 
| 41 | 
  | 
 */ | 
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  | 
  | 
| 43 | 
  | 
/** | 
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 * @file basic_ifstrstream.cpp | 
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> | 
 * @file ifstrstream.cpp | 
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 * @author Teng Lin | 
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 * @date 10/14/2004 | 
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 * @version 1.0 | 
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   | 
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  /** | 
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   * Explicit constructor | 
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   * @filename String containing the name of the file to be opened | 
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   * @mode Flags describing the requested i/o mode for the file, default value is ios_base::in       | 
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   * @checkFilename Flags indicating checking the file name in parallel | 
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> | 
   * @param filename String containing the name of the file to be opened | 
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> | 
   * @param mode Flags describing the requested i/o mode for the file, default value is ios_base::in       | 
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> | 
   * @param checkFilename Flags indicating checking the file name in parallel | 
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   */ | 
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#ifdef IS_MPI | 
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  ifstrstream::ifstrstream(const char* filename, std::ios_base::openmode mode, bool checkFilename) | 
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   * Opens a file and associats a buffer with the specified file to perform the i/o operations  | 
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   * (single mode). Master reads a file and brocasts its content to the other slave nodes. After | 
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   * brocasting, every nodes fall back to stringstream (parallel mode). | 
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   * @filename String containing the name of the file to be opened | 
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   * @mode Flags describing the requested i/o mode for the file | 
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   * @checkFilename Flags indicating checking the file name in parallel | 
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> | 
   * @param filename String containing the name of the file to be opened | 
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> | 
   * @param mode Flags describing the requested i/o mode for the file | 
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> | 
   * @param checkFilename Flags indicating checking the file name in parallel | 
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   */ | 
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  void ifstrstream::open(const char* filename, std::ios_base::openmode mode, bool checkFilename){ | 
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     | 
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     * Internal function used to open the file | 
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     * @return true if succesfully opens a file (single mode) or gets the file content (parallel mode) | 
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     * otherwise return false | 
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     * @filename String containing the name of the file to be opened | 
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     * @mode Flags describing the requested i/o mode for the file | 
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> | 
     * @param filename String containing the name of the file to be opened | 
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> | 
     * @param mode Flags describing the requested i/o mode for the file | 
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     * @param checkFilename Flags indicating checking the file name in parallel | 
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     * @todo use try - catch syntax to make the program more readable | 
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     */ | 
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 | 
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  bool ifstrstream::internalOpen(const char* filename, std::ios_base::openmode mode, bool checkFilename){ | 
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     | 
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#ifdef IS_MPI          | 
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    int commStatus; | 
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    //int commStatus; | 
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    long fileSize; | 
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    char* fbuf; | 
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    int filenameLen; | 
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    int myRank; | 
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    int masterNode; | 
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     | 
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< | 
    commStatus = MPI_Comm_rank(MPI_COMM_WORLD, &myRank); | 
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> | 
    myRank =  MPI::COMM_WORLD.Get_rank(); | 
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    masterNode = 0; | 
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     | 
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    if (myRank == masterNode) { | 
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         | 
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        //check the filename is the same | 
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        filenameLen = strlen(filename); | 
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        commStatus = MPI_Bcast(&filenameLen, 1, MPI_INT, masterNode, MPI_COMM_WORLD);      | 
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< | 
        commStatus = MPI_Bcast((void*)filename, filenameLen, MPI_CHAR, masterNode, MPI_COMM_WORLD);      | 
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> | 
        MPI::COMM_WORLD.Bcast(&filenameLen, 1, MPI::INT, masterNode); | 
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> | 
        MPI::COMM_WORLD.Bcast((void*)filename, filenameLen, MPI::CHAR,  | 
| 192 | 
> | 
                              masterNode); | 
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  | 
         | 
| 194 | 
  | 
        diffFilename = 0; | 
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< | 
        commStatus = MPI_Allreduce(&diffFilename, &error, 1,  MPI_INT, MPI_SUM,  MPI_COMM_WORLD);              | 
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< | 
         | 
| 195 | 
> | 
        MPI::COMM_WORLD.Allreduce(&diffFilename, &error, 1, MPI::INT, MPI::SUM); | 
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> | 
 | 
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        //if file names are different just return false | 
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        if (error > 0) | 
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          return false;    | 
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        if (fin.fail()) | 
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          fileSize = FileIOError; | 
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  | 
         | 
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< | 
        //brocasting the file size | 
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< | 
        commStatus = MPI_Bcast(&fileSize, 1, MPI_LONG, masterNode, MPI_COMM_WORLD);                    | 
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> | 
        //broadcast the file size | 
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> | 
        MPI::COMM_WORLD.Bcast(&fileSize, 1, MPI::LONG, masterNode); | 
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  | 
         | 
| 223 | 
  | 
        if (fileSize < 0) { | 
| 224 | 
  | 
          fin.close();                     | 
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< | 
          delete fbuf; | 
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> | 
          delete[] fbuf; | 
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  | 
           | 
| 227 | 
  | 
          return false; | 
| 228 | 
  | 
        } | 
| 229 | 
  | 
         | 
| 230 | 
< | 
        // make a c-style  std::string and brocasting it | 
| 230 | 
> | 
        // make a c-style  std::string and broadcast it | 
| 231 | 
  | 
        fbuf[fileSize] = '\0'; | 
| 232 | 
< | 
        commStatus = MPI_Bcast(fbuf, fileSize + 1, MPI_CHAR, masterNode, MPI_COMM_WORLD);  | 
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> | 
        MPI::COMM_WORLD.Bcast(fbuf, fileSize + 1, MPI::CHAR, masterNode); | 
| 233 | 
  | 
         | 
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  | 
        //close the file and delete the buffer | 
| 235 | 
  | 
        fin.close();       | 
| 236 | 
  | 
        internalStringBuf_.str(fbuf); | 
| 237 | 
< | 
        delete [] fbuf; | 
| 237 | 
> | 
        delete[] fbuf; | 
| 238 | 
  | 
      }else{ | 
| 239 | 
  | 
        fileSize = FileNotExists; | 
| 240 | 
< | 
        commStatus = MPI_Bcast(&fileSize, 1, MPI_LONG, masterNode, MPI_COMM_WORLD);    | 
| 240 | 
> | 
        MPI::COMM_WORLD.Bcast(&fileSize, 1, MPI::LONG, masterNode); | 
| 241 | 
  | 
        return false; | 
| 242 | 
  | 
      } | 
| 243 | 
  | 
       | 
| 245 | 
  | 
       | 
| 246 | 
  | 
      //check file name | 
| 247 | 
  | 
      if (checkFilename) { | 
| 248 | 
< | 
        commStatus = MPI_Bcast(&filenameLen, 1, MPI_INT, masterNode, MPI_COMM_WORLD);      | 
| 248 | 
> | 
        MPI::COMM_WORLD.Bcast(&filenameLen, 1, MPI::INT, masterNode); | 
| 249 | 
  | 
         | 
| 250 | 
  | 
        char * masterFilename = new char[filenameLen]; | 
| 251 | 
< | 
        commStatus = MPI_Bcast(masterFilename, filenameLen, MPI_CHAR, masterNode, MPI_COMM_WORLD);      | 
| 251 | 
> | 
        MPI::COMM_WORLD.Bcast(masterFilename, filenameLen, MPI::CHAR,  | 
| 252 | 
> | 
                              masterNode); | 
| 253 | 
  | 
         | 
| 254 | 
  | 
        if( strcmp(masterFilename, filename) == 0) | 
| 255 | 
  | 
          diffFilename = 0; | 
| 256 | 
  | 
        else | 
| 257 | 
  | 
          diffFilename = 1; | 
| 258 | 
  | 
         | 
| 259 | 
< | 
        delete masterFilename; | 
| 259 | 
> | 
        delete[] masterFilename; | 
| 260 | 
  | 
         | 
| 261 | 
< | 
        commStatus = MPI_Allreduce(&diffFilename, &error, 1,  MPI_INT,  MPI_SUM, MPI_COMM_WORLD);     | 
| 261 | 
> | 
        MPI::COMM_WORLD.Allreduce(&diffFilename, &error, 1, MPI::INT, MPI::SUM); | 
| 262 | 
  | 
         | 
| 263 | 
  | 
        if (error > 0) | 
| 264 | 
  | 
          return false;                         | 
| 265 | 
  | 
      } | 
| 266 | 
  | 
      //get file size | 
| 267 | 
< | 
      commStatus = MPI_Bcast(&fileSize, 1, MPI_LONG, masterNode, MPI_COMM_WORLD);    | 
| 267 | 
> | 
      MPI::COMM_WORLD.Bcast(&fileSize, 1, MPI::LONG, masterNode); | 
| 268 | 
  | 
       | 
| 269 | 
  | 
      if (fileSize >= 0 ) { | 
| 270 | 
  | 
        fbuf = new char[fileSize+1]; | 
| 271 | 
  | 
        assert(fbuf); | 
| 272 | 
  | 
         | 
| 273 | 
  | 
        //receive file content | 
| 274 | 
< | 
        commStatus = MPI_Bcast(fbuf, fileSize + 1, MPI_CHAR, masterNode, MPI_COMM_WORLD);  | 
| 274 | 
> | 
        MPI::COMM_WORLD.Bcast(fbuf, fileSize + 1, MPI::CHAR, masterNode); | 
| 275 | 
  | 
         | 
| 276 | 
  | 
        internalStringBuf_.str(fbuf); | 
| 277 | 
  | 
        delete [] fbuf; |