| 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.  */ | 
| 59 |  | #ifdef IS_MPI | 
| 60 |  | ifstrstream::ifstrstream() | 
| 61 |  | :  std::basic_istream<char, std::char_traits<char> >(0), | 
| 62 | < | internalStringBuf_(), isRead(false)  { | 
| 62 | > | internalStringBuf_(), isRead(false)  { | 
| 63 |  | this->init(&internalStringBuf_); | 
| 64 |  | } | 
| 65 |  | #else | 
| 66 |  | ifstrstream::ifstrstream() | 
| 67 |  | :  std::basic_istream<char, std::char_traits<char> >(0), | 
| 68 | < | internalFileBuf_(), isRead(false)  { | 
| 68 | > | internalFileBuf_(), isRead(false)  { | 
| 69 |  | this->init(&internalFileBuf_); | 
| 70 |  | } | 
| 71 |  | #endif | 
| 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, | 
| 77 | > | * default value is ios_base::in | 
| 78 | > | * @param checkFilename Flags indicating checking the file name in parallel | 
| 79 |  | */ | 
| 80 |  | #ifdef IS_MPI | 
| 81 |  | ifstrstream::ifstrstream(const char* filename, std::ios_base::openmode mode, bool checkFilename) | 
| 82 |  | :  std::basic_istream<char, std::char_traits<char> >(0), | 
| 83 | < | internalStringBuf_(), isRead(false) { | 
| 83 | > | internalStringBuf_(), isRead(false) { | 
| 84 |  | this->init(&internalStringBuf_); | 
| 85 |  | isRead =  internalOpen(filename,  mode | std::ios_base::in, checkFilename); | 
| 86 |  | } | 
| 87 |  | #else | 
| 88 |  | ifstrstream::ifstrstream(const char* filename, std::ios_base::openmode mode, bool checkFilename) | 
| 89 |  | :  std::basic_istream<char, std::char_traits<char> >(0), | 
| 90 | < | internalFileBuf_(), isRead(false) { | 
| 90 | > | internalFileBuf_(), isRead(false) { | 
| 91 |  |  | 
| 92 |  | this->init(&internalFileBuf_); | 
| 93 |  | isRead =  internalOpen(filename,  mode | std::ios_base::in, checkFilename); | 
| 94 |  | } | 
| 95 |  | #endif | 
| 96 |  | /** | 
| 97 | < | * virtual destructor will close the file(in single mode) and clear the stream buffer | 
| 97 | > | * virtual destructor will close the file (in single mode) and clear | 
| 98 | > | * the stream buffer | 
| 99 |  | */ | 
| 100 | < | ifstrstream::~ifstrstream(){ | 
| 99 | < | close(); | 
| 100 | > | ifstrstream::~ifstrstream(){    close(); | 
| 101 |  | } | 
| 102 |  |  | 
| 103 |  | /** | 
| 104 | < | * Opens a file and associats a buffer with the specified file to perform the i/o operations | 
| 105 | < | * (single mode). Master reads a file and brocasts its content to the other slave nodes. After | 
| 106 | < | * brocasting, every nodes fall back to stringstream (parallel mode). | 
| 107 | < | * @filename String containing the name of the file to be opened | 
| 108 | < | * @mode Flags describing the requested i/o mode for the file | 
| 109 | < | * @checkFilename Flags indicating checking the file name in parallel | 
| 104 | > | * Opens a file and associates a buffer with the specified file to | 
| 105 | > | * perform the i/o operations (single mode). The master node reads a | 
| 106 | > | * file and broadcasts its content to the other slave nodes. After | 
| 107 | > | * broadcasting, all nodes fall back to stringstream (parallel | 
| 108 | > | * mode). | 
| 109 | > | * @param filename String containing the name of the file to be opened | 
| 110 | > | * @param mode Flags describing the requested i/o mode for the file | 
| 111 | > | * @param checkFilename Flags indicating checking the file name in parallel | 
| 112 |  | */ | 
| 113 |  | void ifstrstream::open(const char* filename, std::ios_base::openmode mode, bool checkFilename){ | 
| 114 |  |  | 
| 118 |  | } | 
| 119 |  |  | 
| 120 |  | /** | 
| 121 | < | * Tests if the stream is currently associated with a valid  buffer. | 
| 122 | < | * @return true if a file has successfully been opened (single mode) or the whole file is read | 
| 123 | < | * and spreaded among all of the processors (parallel mode),  otherwise false is returned | 
| 121 | > | * Tests if the stream is currently associated with a valid buffer. | 
| 122 | > | * @return true if a file has successfully been opened (single mode) | 
| 123 | > | * or the whole file has been read and spread among all of the | 
| 124 | > | * processors (parallel mode), otherwise false is returned | 
| 125 |  | */ | 
| 126 |  | bool ifstrstream::is_open ( ) { | 
| 127 |  | #ifdef IS_MPI | 
| 135 |  | /** | 
| 136 |  | * In single mode, closes a file. The stream's file buffer is | 
| 137 |  | * released from its association with the currently open file. In | 
| 138 | < | * parallel mode, clean the | 
| 138 | > | * parallel mode, cleans up. | 
| 139 |  | */ | 
| 140 |  | void ifstrstream::close() { | 
| 141 |  | #ifndef IS_MPI | 
| 161 |  | } | 
| 162 |  |  | 
| 163 |  | /** | 
| 164 | < | * Internal function used to open the file | 
| 165 | < | * @return true if succesfully opens a file (single mode) or gets the file content (parallel mode) | 
| 166 | < | * otherwise return false | 
| 167 | < | * @filename String containing the name of the file to be opened | 
| 168 | < | * @mode Flags describing the requested i/o mode for the file | 
| 169 | < | * @todo use try - catch syntax to make the program more readable | 
| 170 | < | */ | 
| 164 | > | * Internal function used to open the file | 
| 165 | > | * @return true if succesfully opens a file (single mode) or gets | 
| 166 | > | * the file content (parallel mode) otherwise return false | 
| 167 | > | * @param filename String containing the name of the file to be opened | 
| 168 | > | * @param mode Flags describing the requested i/o mode for the file | 
| 169 | > | * @param checkFilename Flags indicating checking the file name in parallel | 
| 170 | > | * @todo use try - catch syntax to make the program more readable | 
| 171 | > | */ | 
| 172 |  |  | 
| 173 |  | bool ifstrstream::internalOpen(const char* filename, std::ios_base::openmode mode, bool checkFilename){ | 
| 174 |  |  | 
| 182 |  | int myRank; | 
| 183 |  | int masterNode; | 
| 184 |  |  | 
| 185 | < | myRank =  MPI::COMM_WORLD.Get_rank(); | 
| 185 | > | MPI_Comm_rank( MPI_COMM_WORLD, &myRank); | 
| 186 | > |  | 
| 187 |  | masterNode = 0; | 
| 188 |  |  | 
| 189 |  | if (myRank == masterNode) { | 
| 192 |  |  | 
| 193 |  | //check the filename is the same | 
| 194 |  | filenameLen = strlen(filename); | 
| 195 | < | MPI::COMM_WORLD.Bcast(&filenameLen, 1, MPI::INT, masterNode); | 
| 196 | < | MPI::COMM_WORLD.Bcast((void*)filename, filenameLen, MPI::CHAR, | 
| 197 | < | masterNode); | 
| 195 | > | MPI_Bcast(&filenameLen, 1, MPI_INT, masterNode, MPI_COMM_WORLD); | 
| 196 | > | MPI_Bcast((void*)filename, filenameLen, MPI_CHAR, | 
| 197 | > | masterNode, MPI_COMM_WORLD); | 
| 198 |  |  | 
| 199 |  | diffFilename = 0; | 
| 200 | < | MPI::COMM_WORLD.Allreduce(&diffFilename, &error, 1, MPI::INT, MPI::SUM); | 
| 201 | < |  | 
| 200 | > | MPI_Allreduce(&diffFilename, &error, 1, MPI_INT, MPI_SUM, | 
| 201 | > | MPI_COMM_WORLD); | 
| 202 | > |  | 
| 203 |  | //if file names are different just return false | 
| 204 |  | if (error > 0) | 
| 205 |  | return false; | 
| 224 |  | fileSize = FileIOError; | 
| 225 |  |  | 
| 226 |  | //broadcast the file size | 
| 227 | < | MPI::COMM_WORLD.Bcast(&fileSize, 1, MPI::LONG, masterNode); | 
| 227 | > | MPI_Bcast(&fileSize, 1, MPI_LONG, masterNode, MPI_COMM_WORLD); | 
| 228 |  |  | 
| 229 |  | if (fileSize < 0) { | 
| 230 |  | fin.close(); | 
| 231 | < | delete fbuf; | 
| 231 | > | delete[] fbuf; | 
| 232 |  |  | 
| 233 |  | return false; | 
| 234 |  | } | 
| 235 |  |  | 
| 236 |  | // make a c-style  std::string and broadcast it | 
| 237 |  | fbuf[fileSize] = '\0'; | 
| 238 | < | MPI::COMM_WORLD.Bcast(fbuf, fileSize + 1, MPI::CHAR, masterNode); | 
| 238 | > | MPI_Bcast(fbuf, fileSize + 1, MPI_CHAR, masterNode, MPI_COMM_WORLD); | 
| 239 |  |  | 
| 240 |  | //close the file and delete the buffer | 
| 241 |  | fin.close(); | 
| 242 |  | internalStringBuf_.str(fbuf); | 
| 243 | < | delete [] fbuf; | 
| 243 | > | delete[] fbuf; | 
| 244 |  | }else{ | 
| 245 |  | fileSize = FileNotExists; | 
| 246 | < | MPI::COMM_WORLD.Bcast(&fileSize, 1, MPI::LONG, masterNode); | 
| 246 | > | MPI_Bcast(&fileSize, 1, MPI_LONG, masterNode, MPI_COMM_WORLD); | 
| 247 |  | return false; | 
| 248 |  | } | 
| 249 |  |  | 
| 251 |  |  | 
| 252 |  | //check file name | 
| 253 |  | if (checkFilename) { | 
| 254 | < | MPI::COMM_WORLD.Bcast(&filenameLen, 1, MPI::INT, masterNode); | 
| 254 | > | MPI_Bcast(&filenameLen, 1, MPI_INT, masterNode, MPI_COMM_WORLD); | 
| 255 |  |  | 
| 256 |  | char * masterFilename = new char[filenameLen]; | 
| 257 | < | MPI::COMM_WORLD.Bcast(masterFilename, filenameLen, MPI::CHAR, | 
| 258 | < | masterNode); | 
| 257 | > | MPI_Bcast(masterFilename, filenameLen, MPI_CHAR, | 
| 258 | > | masterNode, MPI_COMM_WORLD); | 
| 259 |  |  | 
| 260 |  | if( strcmp(masterFilename, filename) == 0) | 
| 261 |  | diffFilename = 0; | 
| 262 |  | else | 
| 263 |  | diffFilename = 1; | 
| 264 |  |  | 
| 265 | < | delete masterFilename; | 
| 265 | > | delete[] masterFilename; | 
| 266 |  |  | 
| 267 | < | MPI::COMM_WORLD.Allreduce(&diffFilename, &error, 1, MPI::INT, MPI::SUM); | 
| 267 | > | MPI_Allreduce(&diffFilename, &error, 1, MPI_INT, MPI_SUM, | 
| 268 | > | MPI_COMM_WORLD); | 
| 269 |  |  | 
| 270 |  | if (error > 0) | 
| 271 |  | return false; | 
| 272 |  | } | 
| 273 |  | //get file size | 
| 274 | < | MPI::COMM_WORLD.Bcast(&fileSize, 1, MPI::LONG, masterNode); | 
| 274 | > | MPI_Bcast(&fileSize, 1, MPI_LONG, masterNode, MPI_COMM_WORLD); | 
| 275 |  |  | 
| 276 |  | if (fileSize >= 0 ) { | 
| 277 |  | fbuf = new char[fileSize+1]; | 
| 278 |  | assert(fbuf); | 
| 279 |  |  | 
| 280 |  | //receive file content | 
| 281 | < | MPI::COMM_WORLD.Bcast(fbuf, fileSize + 1, MPI::CHAR, masterNode); | 
| 281 | > | MPI_Bcast(fbuf, fileSize + 1, MPI_CHAR, masterNode, MPI_COMM_WORLD); | 
| 282 |  |  | 
| 283 |  | internalStringBuf_.str(fbuf); | 
| 284 |  | delete [] fbuf; |