| 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 |  | */ | 
| 42 |  |  | 
| 43 |  | /** | 
| 44 | < | * @file basic_ifstrstream.cpp | 
| 44 | > | * @file ifstrstream.cpp | 
| 45 |  | * @author Teng Lin | 
| 46 |  | * @date 10/14/2004 | 
| 47 |  | * @version 1.0 | 
| 48 |  | */ | 
| 49 |  |  | 
| 50 | – | #include "io/ifstrstream.hpp" | 
| 51 | – |  | 
| 50 |  | #ifdef IS_MPI | 
| 51 |  | #include <mpi.h> | 
| 52 |  | #endif | 
| 53 |  |  | 
| 54 | + | #include "io/ifstrstream.hpp" | 
| 55 | + |  | 
| 56 |  | namespace OpenMD { | 
| 57 |  |  | 
| 58 |  | /**  Constructs an object of class ifstream.  */ | 
| 72 |  |  | 
| 73 |  | /** | 
| 74 |  | * Explicit constructor | 
| 75 | < | * @filename String containing the name of the file to be opened | 
| 76 | < | * @mode Flags describing the requested i/o mode for the file, default value is ios_base::in | 
| 77 | < | * @checkFilename Flags indicating checking the file name in parallel | 
| 75 | > | * @param filename String containing the name of the file to be opened | 
| 76 | > | * @param mode Flags describing the requested i/o mode for the file, default value is ios_base::in | 
| 77 | > | * @param checkFilename Flags indicating checking the file name in parallel | 
| 78 |  | */ | 
| 79 |  | #ifdef IS_MPI | 
| 80 |  | ifstrstream::ifstrstream(const char* filename, std::ios_base::openmode mode, bool checkFilename) | 
| 103 |  | * Opens a file and associats a buffer with the specified file to perform the i/o operations | 
| 104 |  | * (single mode). Master reads a file and brocasts its content to the other slave nodes. After | 
| 105 |  | * brocasting, every nodes fall back to stringstream (parallel mode). | 
| 106 | < | * @filename String containing the name of the file to be opened | 
| 107 | < | * @mode Flags describing the requested i/o mode for the file | 
| 108 | < | * @checkFilename Flags indicating checking the file name in parallel | 
| 106 | > | * @param filename String containing the name of the file to be opened | 
| 107 | > | * @param mode Flags describing the requested i/o mode for the file | 
| 108 | > | * @param checkFilename Flags indicating checking the file name in parallel | 
| 109 |  | */ | 
| 110 |  | void ifstrstream::open(const char* filename, std::ios_base::openmode mode, bool checkFilename){ | 
| 111 |  |  | 
| 160 |  | * Internal function used to open the file | 
| 161 |  | * @return true if succesfully opens a file (single mode) or gets the file content (parallel mode) | 
| 162 |  | * otherwise return false | 
| 163 | < | * @filename String containing the name of the file to be opened | 
| 164 | < | * @mode Flags describing the requested i/o mode for the file | 
| 163 | > | * @param filename String containing the name of the file to be opened | 
| 164 | > | * @param mode Flags describing the requested i/o mode for the file | 
| 165 | > | * @param checkFilename Flags indicating checking the file name in parallel | 
| 166 |  | * @todo use try - catch syntax to make the program more readable | 
| 167 |  | */ | 
| 168 |  |  | 
| 169 |  | bool ifstrstream::internalOpen(const char* filename, std::ios_base::openmode mode, bool checkFilename){ | 
| 170 |  |  | 
| 171 |  | #ifdef IS_MPI | 
| 172 | < | int commStatus; | 
| 172 | > | //int commStatus; | 
| 173 |  | long fileSize; | 
| 174 |  | char* fbuf; | 
| 175 |  | int filenameLen; | 
| 178 |  | int myRank; | 
| 179 |  | int masterNode; | 
| 180 |  |  | 
| 181 | < | commStatus = MPI_Comm_rank(MPI_COMM_WORLD, &myRank); | 
| 181 | > | myRank =  MPI::COMM_WORLD.Get_rank(); | 
| 182 |  | masterNode = 0; | 
| 183 |  |  | 
| 184 |  | if (myRank == masterNode) { | 
| 187 |  |  | 
| 188 |  | //check the filename is the same | 
| 189 |  | filenameLen = strlen(filename); | 
| 190 | < | commStatus = MPI_Bcast(&filenameLen, 1, MPI_INT, masterNode, MPI_COMM_WORLD); | 
| 191 | < | commStatus = MPI_Bcast((void*)filename, filenameLen, MPI_CHAR, masterNode, MPI_COMM_WORLD); | 
| 190 | > | MPI::COMM_WORLD.Bcast(&filenameLen, 1, MPI::INT, masterNode); | 
| 191 | > | MPI::COMM_WORLD.Bcast((void*)filename, filenameLen, MPI::CHAR, | 
| 192 | > | masterNode); | 
| 193 |  |  | 
| 194 |  | diffFilename = 0; | 
| 195 | < | commStatus = MPI_Allreduce(&diffFilename, &error, 1,  MPI_INT, MPI_SUM,  MPI_COMM_WORLD); | 
| 196 | < |  | 
| 195 | > | MPI::COMM_WORLD.Allreduce(&diffFilename, &error, 1, MPI::INT, MPI::SUM); | 
| 196 | > |  | 
| 197 |  | //if file names are different just return false | 
| 198 |  | if (error > 0) | 
| 199 |  | return false; | 
| 217 |  | if (fin.fail()) | 
| 218 |  | fileSize = FileIOError; | 
| 219 |  |  | 
| 220 | < | //brocasting the file size | 
| 221 | < | commStatus = MPI_Bcast(&fileSize, 1, MPI_LONG, masterNode, MPI_COMM_WORLD); | 
| 220 | > | //broadcast the file size | 
| 221 | > | MPI::COMM_WORLD.Bcast(&fileSize, 1, MPI::LONG, masterNode); | 
| 222 |  |  | 
| 223 |  | if (fileSize < 0) { | 
| 224 |  | fin.close(); | 
| 225 | < | delete fbuf; | 
| 225 | > | delete[] fbuf; | 
| 226 |  |  | 
| 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); | 
| 232 | > | MPI::COMM_WORLD.Bcast(fbuf, fileSize + 1, MPI::CHAR, masterNode); | 
| 233 |  |  | 
| 234 |  | //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; |