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#include <algorithm> |
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#include <iostream> |
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#include <vector> |
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|
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|
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#include "io/ZConsWriter.hpp" |
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#include "utils/simError.h" |
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|
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|
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|
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ZConsWriter::ZConsWriter(const char* filename, std::vector<ZConsParaItem>* thePara) |
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{ |
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//use master - slave mode, only master node writes to disk |
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#ifdef IS_MPI |
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if(worldRank == 0){ |
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#endif |
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|
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output.open(filename); |
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|
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if(!output){ |
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sprintf( painCave.errMsg, |
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"Could not open %s for z constrain output \n", |
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filename); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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output << "#number of z constrain molecules" << std::endl; |
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output << "#global Index of molecule\tzPos" << std::endl; |
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output << "#every frame will contain below data" <<std::endl; |
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output << "#time(fs)" << std::endl; |
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output << "#number of fixed z-constrain molecules" << std::endl; |
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output << "#global Index of molecule\tzconstrain force\tcurrentZPos" << std::endl; |
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|
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parameters = thePara; |
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writeZPos(); |
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|
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#ifdef IS_MPI |
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} |
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#endif |
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|
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} |
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|
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ZConsWriter::~ZConsWriter() |
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{ |
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|
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#ifdef IS_MPI |
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if(worldRank == 0 ){ |
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#endif |
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output.close(); |
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#ifdef IS_MPI |
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} |
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#endif |
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} |
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|
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/** |
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* |
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*/ |
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void ZConsWriter::writeFZ(SimInfo* info, double time, int num, int* index, double* fz, double* curZPos, double* zpos){ |
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|
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#ifndef IS_MPI |
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output << time << std::endl; |
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output << num << std::endl; |
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|
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for(int i = 0; i < num; i++) |
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output << index[i] <<"\t" << fz[i] << "\t" << curZPos[i] << "\t" << zpos[i] <<std::endl; |
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|
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#else |
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int totalNum; |
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MPI_Allreduce(&num, &totalNum, 1, MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
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|
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if(worldRank == 0){ |
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output << time << std::endl; |
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output << totalNum << std::endl; |
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} |
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|
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int whichNode; |
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enum CommType { RequesPosAndForce, EndOfRequest} status; |
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double pos; |
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double force; |
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double zconsPos; |
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int localIndex; |
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MPI_Status ierr; |
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int tag = 0; |
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|
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if(worldRank == 0){ |
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|
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int globalIndexOfCurMol; |
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|
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for(int i = 0; i < (int)(parameters->size()); i++){ |
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|
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globalIndexOfCurMol = (*parameters)[i].zconsIndex; |
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whichNode = info->getMolToProc(globalIndexOfCurMol); |
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|
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if(whichNode == 0){ |
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|
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for(int j = 0; j < num; j++) |
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if(index[j] == globalIndexOfCurMol){ |
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localIndex = j; |
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break; |
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} |
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|
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force = fz[localIndex]; |
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pos = curZPos[localIndex]; |
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|
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} |
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else{ |
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status = RequesPosAndForce; |
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MPI_Send(&status, 1, MPI_INT, whichNode, tag, MPI_COMM_WORLD); |
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MPI_Send(&globalIndexOfCurMol, 1, MPI_INT, whichNode, tag, MPI_COMM_WORLD); |
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MPI_Recv(&force, 1, MPI_DOUBLE, whichNode, tag, MPI_COMM_WORLD, &ierr); |
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MPI_Recv(&pos, 1, MPI_DOUBLE, whichNode, tag, MPI_COMM_WORLD, &ierr); |
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MPI_Recv(&zconsPos, 1, MPI_DOUBLE, whichNode, tag, MPI_COMM_WORLD, &ierr); |
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} |
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|
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output << globalIndexOfCurMol << "\t" << force << "\t" << pos << "\t"<< zconsPos << std::endl; |
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|
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} //End of Request Loop |
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|
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//Send ending request message to slave nodes |
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status = EndOfRequest; |
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|
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int nproc; |
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MPI_Comm_size(MPI_COMM_WORLD, &nproc); |
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|
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for(int i =1; i < nproc; i++) |
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MPI_Send(&status, 1, MPI_INT, i, tag, MPI_COMM_WORLD); |
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|
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} |
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else{ |
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|
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int whichMol; |
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bool done = false; |
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|
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while (!done){ |
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|
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MPI_Recv(&status, 1, MPI_INT, 0, tag, MPI_COMM_WORLD, &ierr); |
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|
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switch (status){ |
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|
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case RequesPosAndForce : |
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|
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MPI_Recv(&whichMol, 1, MPI_INT, 0, tag, MPI_COMM_WORLD,&ierr); |
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|
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for(int i = 0; i < num; i++) |
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if(index[i] == whichMol){ |
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localIndex = i; |
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break; |
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} |
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|
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MPI_Send(&fz[localIndex], 1, MPI_DOUBLE, 0, tag, MPI_COMM_WORLD); |
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MPI_Send(&curZPos[localIndex], 1, MPI_DOUBLE, 0, tag, MPI_COMM_WORLD); |
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MPI_Send(&zpos[localIndex], 1, MPI_DOUBLE, 0, tag, MPI_COMM_WORLD); |
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break; |
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|
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case EndOfRequest : |
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|
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done = true; |
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break; |
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} |
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|
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} |
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|
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} |
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|
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#endif |
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|
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} |
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|
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/* |
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* |
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*/ |
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void ZConsWriter::writeZPos(){ |
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|
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#ifdef IS_MPI |
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if(worldRank == 0){ |
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#endif |
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|
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output << parameters->size() << std::endl; |
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|
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for(int i =0 ; i < (int)(parameters->size()); i++) |
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output << (*parameters)[i].zconsIndex << "\t" << (*parameters)[i].zPos << std::endl; |
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|
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#ifdef IS_MPI |
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} |
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#endif |
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} |
