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#include <algorithm> |
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#include <iostream> |
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#include <vector> |
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//#include <pair> |
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#include "ZConsWriter.hpp" |
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#include "simError.h" |
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|
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using namespace std; |
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|
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ZConsWriter::ZConsWriter(const char* filename) |
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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" << endl; |
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output << "#global Index of molecule\trefZ" << endl; |
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|
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output << "#time(fs)" << endl; |
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output << "#number of z constrain molecules" << endl; |
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output << "#global Index of molecule\tzconstrain force" << endl; |
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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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void ZConsWriter::writeFZ(double time, int num, int* index, double* fz) |
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{ |
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|
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#ifndef IS_MPI |
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vector<pair<int, double> > data; // The space between two ">" is needed. Otherwise, compileer |
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// will take it as redirect symbol ">>" |
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|
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for(int i = 0; i < num ; i++) |
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data.push_back(pair<int, double>(index[i], fz[i])); |
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|
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output << time << endl; |
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output << num << endl; |
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|
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//sort data by index |
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sort(data.begin(), data.end()); |
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|
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for(int i=0; i < data.size(); i++) |
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output << data[i].first << "\t" << data[i].second << endl; |
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|
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#else |
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|
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//master node will be responsible for receiving, assembling and writing data |
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if(worldRank == 0) |
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{ |
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|
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vector<pair<int,double> > data; |
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int numProcessors; |
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int recvCount; |
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int* indexBuf; |
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double* fzBuf; |
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MPI_Status istatus; |
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|
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//process the data in master |
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for(int i=0; i < num; i++){ |
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data.push_back(pair<int, double>(index[i], fz[i])); |
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} |
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|
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|
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numProcessors = mpiSim->getNumberProcessors(); |
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|
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//acquire the data from other nodes; |
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for(int whichNode = 1; whichNode < numProcessors; whichNode++){ |
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|
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|
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MPI_Recv(&recvCount, 1, MPI_INT, whichNode, |
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0, MPI_COMM_WORLD, &istatus); |
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|
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if(recvCount > 0){ |
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|
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indexBuf = new int[recvCount]; |
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fzBuf = new double[recvCount]; |
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|
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if(!indexBuf || !fzBuf){ |
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sprintf(painCave.errMsg, |
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"Memory Allocation inside class ZConsWriter\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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MPI_Recv(indexBuf, recvCount, MPI_INT, whichNode, |
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0, MPI_COMM_WORLD, &istatus); |
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|
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MPI_Recv(fzBuf, recvCount, MPI_DOUBLE_PRECISION, whichNode, |
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0, MPI_COMM_WORLD, &istatus); |
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|
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//assemble the data |
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for(int i = 0; i < recvCount; i++){ |
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data.push_back(pair<int, double>(indexBuf[i], fzBuf[i])); |
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} |
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|
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|
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delete[] indexBuf; |
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delete[] fzBuf; |
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|
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} |
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|
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} |
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|
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// sort the data by index |
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sort(data.begin(), data.end()); |
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|
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output << time << endl; |
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output << data.size() << endl; |
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|
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for(int i = 0; i < data.size(); i++){ |
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|
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output << data[i].first << "\t" << data[i].second << endl; |
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} |
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|
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} |
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else |
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{ |
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MPI_Send(&num, 1, MPI_INT, 0, 0, MPI_COMM_WORLD); |
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|
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if(num > 0){ |
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MPI_Send(index, num, MPI_INT, 0, 0, MPI_COMM_WORLD); |
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MPI_Send(fz, num, MPI_DOUBLE_PRECISION, 0, 0, MPI_COMM_WORLD); |
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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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void ZConsWriter::writeRefZ(const vector<int>& index, const vector<double>& refZ){ |
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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 << index.size() << endl; |
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|
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for(int i =0 ; i < index.size(); i++) |
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output << index[i] << "\t" << refZ[i] << 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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} |
