--- branches/development/src/io/RestReader.cpp 2012/07/09 14:15:52 1769 +++ branches/development/src/io/RestReader.cpp 2013/05/17 14:41:42 1875 @@ -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). */ @@ -68,7 +68,7 @@ namespace OpenMD { namespace OpenMD { void RestReader::scanFile(){ - int lineNo = 0; + std::streampos prevPos; std::streampos currPos; @@ -82,7 +82,7 @@ namespace OpenMD { prevPos = currPos; bool foundOpenSnapshotTag = false; - + int lineNo = 0; while(!foundOpenSnapshotTag && inFile_->getline(buffer, bufferSize)) { ++lineNo; @@ -97,7 +97,7 @@ namespace OpenMD { #ifdef IS_MPI } - MPI_Bcast(&framePos_, 1, MPI_INT, 0, MPI_COMM_WORLD); + MPI::COMM_WORLD.Bcast(&framePos_, 1, MPI::INT, 0); #endif // is_mpi } @@ -132,17 +132,18 @@ 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; } @@ -367,7 +368,6 @@ namespace OpenMD { // is this io restrained? GenericData* data = sd->getPropertyByName("Restraint"); - ObjectRestraint* oRest; if (data != NULL) { // make sure we can reinterpret the generic data as restraint data: @@ -375,7 +375,7 @@ namespace OpenMD { if (restData != NULL) { // make sure we can reinterpet the restraint data as a pointer to // an ObjectRestraint: - oRest = dynamic_cast(restData->getData()); + ObjectRestraint* oRest = dynamic_cast(restData->getData()); if (oRest != NULL) { if (sd->isDirectional()) { oRest->setReferenceStructure(pos, q.toRotationMatrix3());