--- trunk/src/io/ZConsWriter.cpp 2014/02/26 14:14:50 1969 +++ trunk/src/io/ZConsWriter.cpp 2015/03/07 21:41:51 2071 @@ -52,34 +52,34 @@ namespace OpenMD { #include "utils/simError.h" namespace OpenMD { - ZConsWriter::ZConsWriter(SimInfo* info, const std::string& filename) : info_(info) { - //use master - slave mode, only master node writes to disk + ZConsWriter::ZConsWriter(SimInfo* info, const std::string& filename) : + info_(info) { + // use master - slave mode, only master node writes to disk #ifdef IS_MPI if(worldRank == 0){ #endif - output_.open(filename.c_str()); if(!output_){ sprintf( painCave.errMsg, - "Could not open %s for z constrain output_ \n", filename.c_str()); + "Could not open %s for z constrain output_ \n", + filename.c_str()); painCave.isFatal = 1; simError(); } output_ << "//time(fs)" << std::endl; output_ << "//number of fixed z-constrain molecules" << std::endl; - output_ << "//global Index of molecule\tzconstrain force\tcurrentZPos" << std::endl; - + output_ << "//global Index of molecule\tzconstrain force\tcurrentZPos" + << std::endl; #ifdef IS_MPI } -#endif - +#endif } - + ZConsWriter::~ZConsWriter() { - + #ifdef IS_MPI if(worldRank == 0 ){ #endif @@ -91,21 +91,23 @@ namespace OpenMD { void ZConsWriter::writeFZ(const std::list& fixedZmols){ #ifndef IS_MPI - output_ << info_->getSnapshotManager()->getCurrentSnapshot()->getTime() << std::endl; + output_ << info_->getSnapshotManager()->getCurrentSnapshot()->getTime() + << std::endl; output_ << fixedZmols.size() << std::endl; std::list::const_iterator i; for ( i = fixedZmols.begin(); i != fixedZmols.end(); ++i) { - output_ << i->mol->getGlobalIndex() <<"\t" << i->fz << "\t" << i->zpos << "\t" << i->param.zTargetPos <mol->getGlobalIndex() <<"\t" << i->fz << "\t" << i->zpos + << "\t" << i->param.zTargetPos < tmpNFixedZmols(nproc, 0); std::vector nFixedZmolsInProc(nproc, 0); tmpNFixedZmols[myNode] = fixedZmols.size(); @@ -114,13 +116,13 @@ namespace OpenMD { //rigidbodies and cutoff groups MPI_Allreduce(&tmpNFixedZmols[0], &nFixedZmolsInProc[0], nproc, MPI_INT, MPI_SUM, MPI_COMM_WORLD); - - MPI_Status* ierr; + + MPI_Status* ierr = NULL; int zmolIndex; RealType data[3]; - if (masterNode == 0) { - + if (myNode == masterNode) { + std::vector zconsData; ZconsData tmpData; for(int i =0 ; i < nproc; ++i) { @@ -133,7 +135,7 @@ namespace OpenMD { tmpData.zconsPos = j->param.zTargetPos; zconsData.push_back(tmpData); } - + } else { for(int k =0 ; k < nFixedZmolsInProc[i]; ++k) { MPI_Recv(&zmolIndex, 1, MPI_INT, i, 0, MPI_COMM_WORLD, ierr); @@ -142,23 +144,23 @@ namespace OpenMD { tmpData.zforce= data[0]; tmpData.zpos = data[1]; tmpData.zconsPos = data[2]; - zconsData.push_back(tmpData); + zconsData.push_back(tmpData); } - } - + } } - - output_ << info_->getSnapshotManager()->getCurrentSnapshot()->getTime() << std::endl; + output_ << info_->getSnapshotManager()->getCurrentSnapshot()->getTime() + << std::endl; output_ << zconsData.size() << std::endl; std::vector::iterator l; for (l = zconsData.begin(); l != zconsData.end(); ++l) { - output_ << l->zmolIndex << "\t" << l->zforce << "\t" << l->zpos << "\t" << l->zconsPos << std::endl; + output_ << l->zmolIndex << "\t" << l->zforce << "\t" << l->zpos + << "\t" << l->zconsPos << std::endl; } - + } else { - + std::list::const_iterator j; for (j = fixedZmols.begin(); j != fixedZmols.end(); ++j) { zmolIndex = j->mol->getGlobalIndex(); @@ -167,10 +169,8 @@ namespace OpenMD { data[2] = j->param.zTargetPos; MPI_Send(&zmolIndex, 1, MPI_INT, masterNode, 0, MPI_COMM_WORLD); MPI_Send(data, 3, MPI_REALTYPE, masterNode, 0, MPI_COMM_WORLD); - } } #endif } - }