--- trunk/src/io/DumpReader.cpp 2014/01/16 16:00:43 1964 +++ trunk/src/io/DumpReader.cpp 2015/03/05 16:30:23 2069 @@ -103,8 +103,8 @@ namespace OpenMD { #ifdef IS_MPI if (worldRank == 0) { -#endif - +#endif + delete inFile_; #ifdef IS_MPI @@ -203,7 +203,7 @@ namespace OpenMD { #ifdef IS_MPI } - MPI::COMM_WORLD.Bcast(&nframes_, 1, MPI::INT, 0); + MPI_Bcast(&nframes_, 1, MPI_INT, 0, MPI_COMM_WORLD); #endif // is_mpi @@ -245,7 +245,6 @@ namespace OpenMD { readSet(whichFrame); if (needCOMprops_) { - Snapshot* s = info_->getSnapshotManager()->getCurrentSnapshot(); Thermo thermo(info_); Vector3d com; @@ -289,18 +288,18 @@ namespace OpenMD { } int sendBufferSize = sendBuffer.size(); - MPI::COMM_WORLD.Bcast(&sendBufferSize, 1, MPI::INT, masterNode); - MPI::COMM_WORLD.Bcast((void *)sendBuffer.c_str(), sendBufferSize, - MPI::CHAR, masterNode); + MPI_Bcast(&sendBufferSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD); + MPI_Bcast((void *)sendBuffer.c_str(), sendBufferSize, + MPI_CHAR, masterNode, MPI_COMM_WORLD); sstream.str(sendBuffer); } else { int sendBufferSize; - MPI::COMM_WORLD.Bcast(&sendBufferSize, 1, MPI::INT, masterNode); + MPI_Bcast(&sendBufferSize, 1, MPI_INT, masterNode, MPI_COMM_WORLD); char * recvBuffer = new char[sendBufferSize+1]; assert(recvBuffer); recvBuffer[sendBufferSize] = '\0'; - MPI::COMM_WORLD.Bcast(recvBuffer, sendBufferSize, MPI::CHAR, masterNode); + MPI_Bcast(recvBuffer, sendBufferSize, MPI_CHAR, masterNode, MPI_COMM_WORLD); sstream.str(recvBuffer); delete [] recvBuffer; } @@ -510,6 +509,13 @@ namespace OpenMD { sd->setElectricField(eField); break; } + case 's' : { + + RealType sPot; + sPot = tokenizer.nextTokenAsDouble(); + sd->setSitePotential(sPot); + break; + } default: { sprintf(painCave.errMsg, "DumpReader Error: %s is an unrecognized type\n", type.c_str()); @@ -612,6 +618,13 @@ namespace OpenMD { sd->setElectricField(eField); break; } + case 's' : { + + RealType sPot; + sPot = tokenizer.nextTokenAsDouble(); + sd->setSitePotential(sPot); + break; + } default: { sprintf(painCave.errMsg, "DumpReader Error: %s is an unrecognized type\n", type.c_str()); @@ -624,7 +637,7 @@ namespace OpenMD { } - void DumpReader::readStuntDoubles(std::istream& inputStream) { + void DumpReader::readStuntDoubles(std::istream& inputStream) { inputStream.getline(buffer, bufferSize); std::string line(buffer);