--- trunk/src/io/DumpReader.cpp 2012/08/22 02:28:28 1782 +++ trunk/src/io/DumpReader.cpp 2013/07/03 20:21:00 1897 @@ -35,7 +35,7 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ @@ -75,7 +75,8 @@ namespace OpenMD { if (worldRank == 0) { #endif - inFile_ = new std::ifstream(filename_.c_str()); + inFile_ = new std::ifstream(filename_.c_str(), + ifstream::in | ifstream::binary); if (inFile_->fail()) { sprintf(painCave.errMsg, @@ -127,7 +128,7 @@ namespace OpenMD { } void DumpReader::scanFile(void) { - int lineNo = 0; + std::streampos prevPos; std::streampos currPos; @@ -140,7 +141,8 @@ namespace OpenMD { prevPos = currPos; bool foundOpenSnapshotTag = false; bool foundClosedSnapshotTag = false; - bool foundOpenSiteDataTag = false; + + int lineNo = 0; while(inFile_->getline(buffer, bufferSize)) { ++lineNo; @@ -201,7 +203,7 @@ namespace OpenMD { #ifdef IS_MPI } - MPI_Bcast(&nframes_, 1, MPI_INT, 0, MPI_COMM_WORLD); + MPI::COMM_WORLD.Bcast(&nframes_, 1, MPI::INT, 0); #endif // is_mpi @@ -226,7 +228,9 @@ namespace OpenMD { needVel_ = false; } - if (storageLayout & DataStorage::dslAmat || storageLayout & DataStorage::dslElectroFrame) { + if (storageLayout & DataStorage::dslAmat || + storageLayout & DataStorage::dslDipole || + storageLayout & DataStorage::dslQuadrupole) { needQuaternion_ = true; } else { needQuaternion_ = false; @@ -285,17 +289,18 @@ namespace OpenMD { } int sendBufferSize = sendBuffer.size(); - MPI_Bcast(&sendBufferSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD); - MPI_Bcast((void *)sendBuffer.c_str(), sendBufferSize, MPI_CHAR, masterNode, MPI_COMM_WORLD); + MPI::COMM_WORLD.Bcast(&sendBufferSize, 1, MPI::INT, masterNode); + MPI::COMM_WORLD.Bcast((void *)sendBuffer.c_str(), sendBufferSize, + MPI::CHAR, masterNode); sstream.str(sendBuffer); } else { int sendBufferSize; - MPI_Bcast(&sendBufferSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD); + MPI::COMM_WORLD.Bcast(&sendBufferSize, 1, MPI::INT, masterNode); char * recvBuffer = new char[sendBufferSize+1]; assert(recvBuffer); recvBuffer[sendBufferSize] = '\0'; - MPI_Bcast(recvBuffer, sendBufferSize, MPI_CHAR, masterNode, MPI_COMM_WORLD); + MPI::COMM_WORLD.Bcast(recvBuffer, sendBufferSize, MPI::CHAR, masterNode); sstream.str(recvBuffer); delete [] recvBuffer; } @@ -523,7 +528,7 @@ namespace OpenMD { StringTokenizer tokenizer(line); int nTokens; - + nTokens = tokenizer.countTokens(); if (nTokens < 2) { @@ -555,8 +560,11 @@ namespace OpenMD { if (i >> siteIndex) { // chew up this token and parse as an int: siteIndex = tokenizer.nextTokenAsInt(); - RigidBody* rb = static_cast(sd); - sd = rb->getAtoms()[siteIndex]; + + if (sd->isRigidBody()) { + RigidBody* rb = static_cast(sd); + sd = rb->getAtoms()[siteIndex]; + } } /** @@ -643,14 +651,12 @@ namespace OpenMD { void DumpReader::readSiteData(std::istream& inputStream) { - inputStream.getline(buffer, bufferSize); std::string line(buffer); - - if (line.find("") == std::string::npos) { - // site data isn't required for a simulation, so skip - return; - } + // We already found the starting tag or we wouldn't be + // here, so just start parsing until we get to the ending + // tag: + while(inputStream.getline(buffer, bufferSize)) { line = buffer;