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#include <cstring> |
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#include <iostream> |
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#include <fstream> |
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|
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#include "ReadWrite.hpp" |
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#include "simError.h" |
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|
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|
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DumpWriter::DumpWriter( SimInfo* the_entry_plug ){ |
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|
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#ifdef IS_MPI |
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if(worldRank == 0 ){ |
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#endif // is_mpi |
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|
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entry_plug = the_entry_plug; |
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|
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strcpy( outName, entry_plug->sampleName ); |
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|
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std::cerr << "Opening " << outName << " for dumping.\n"; |
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|
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outFile.open(outName, ios::out | ios::trunc ); |
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|
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if( !outFile ){ |
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|
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sprintf( painCave.errMsg, |
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"Could not open \"%s\" for dump output.\n", |
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outName); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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//outFile.setf( ios::scientific ); |
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|
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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} |
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|
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DumpWriter::~DumpWriter( ){ |
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|
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#ifdef IS_MPI |
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if(worldRank == 0 ){ |
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#endif // is_mpi |
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|
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outFile.close(); |
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|
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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} |
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|
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void DumpWriter::writeDump( double currentTime ){ |
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|
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#ifdef IS_MPI |
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if(worldRank == 0 ){ |
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#endif // is_mpi |
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|
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|
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int i; |
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double q[4]; |
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DirectionalAtom* dAtom; |
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int nAtoms = entry_plug->n_atoms; |
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Atom** atoms = entry_plug->atoms; |
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|
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|
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outFile << nAtoms << "\n"; |
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|
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outFile << currentTime << "\t" |
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<< entry_plug->box_x << "\t" |
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<< entry_plug->box_y << "\t" |
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<< entry_plug->box_z << "\n"; |
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|
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for( i=0; i<nAtoms; i++ ){ |
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|
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outFile |
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<< atoms[i]->getType() << "\t" |
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<< atoms[i]->getX() << "\t" |
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<< atoms[i]->getY() << "\t" |
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<< atoms[i]->getZ() << "\t" |
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<< atoms[i]->get_vx() << "\t" |
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<< atoms[i]->get_vy() << "\t" |
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<< atoms[i]->get_vz() << "\t"; |
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|
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if( atoms[i]->isDirectional() ){ |
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|
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dAtom = (DirectionalAtom *)atoms[i]; |
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dAtom->getQ( q ); |
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|
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outFile |
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<< q[0] << "\t" |
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<< q[1] << "\t" |
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<< q[2] << "\t" |
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<< q[3] << "\t" |
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<< dAtom->getJx() << "\t" |
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<< dAtom->getJy() << "\t" |
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<< dAtom->getJz() << "\n"; |
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} |
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else{ |
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outFile |
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<< 0.0 << "\t" |
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<< 0.0 << "\t" |
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<< 0.0 << "\t" |
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<< 0.0 << "\t" |
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<< 0.0 << "\t" |
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<< 0.0 << "\t" |
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<< 0.0 << "\n"; |
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} |
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} |
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outFile.flush(); |
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|
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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} |
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|
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|
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|
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void DumpWriter::writeFinal(){ |
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|
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#ifdef IS_MPI |
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if(worldRank == 0 ){ |
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#endif // is_mpi |
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|
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char finalName[500]; |
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strcpy( finalName, entry_plug->finalName ); |
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|
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ofstream finalOut( finalName ); |
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if( !finalOut ){ |
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sprintf( painCave.errMsg, |
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"Could not open \"%s\" for final dump output.\n", |
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finalName ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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// finalOut.setf( ios::scientific ); |
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|
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|
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int i; |
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double q[4]; |
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DirectionalAtom* dAtom; |
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int nAtoms = entry_plug->n_atoms; |
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Atom** atoms = entry_plug->atoms; |
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|
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|
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finalOut << nAtoms << "\n"; |
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|
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finalOut << 0.0 << "\t" |
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<< entry_plug->box_x << "\t" |
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<< entry_plug->box_y << "\t" |
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<< entry_plug->box_z << "\n"; |
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|
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for( i=0; i<nAtoms; i++ ){ |
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|
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finalOut |
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<< atoms[i]->getType() << "\t" |
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<< atoms[i]->getX() << "\t" |
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<< atoms[i]->getY() << "\t" |
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<< atoms[i]->getZ() << "\t" |
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<< atoms[i]->get_vx() << "\t" |
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<< atoms[i]->get_vy() << "\t" |
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<< atoms[i]->get_vz() << "\t"; |
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|
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if( atoms[i]->isDirectional() ){ |
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|
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dAtom = (DirectionalAtom *)atoms[i]; |
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dAtom->getQ( q ); |
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|
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finalOut |
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<< q[0] << "\t" |
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<< q[1] << "\t" |
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<< q[2] << "\t" |
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<< q[3] << "\t" |
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<< dAtom->getJx() << "\t" |
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<< dAtom->getJy() << "\t" |
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<< dAtom->getJz() << "\n"; |
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} |
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else{ |
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finalOut |
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<< 0.0 << "\t" |
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<< 0.0 << "\t" |
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<< 0.0 << "\t" |
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<< 0.0 << "\t" |
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<< 0.0 << "\t" |
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<< 0.0 << "\t" |
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<< 0.0 << "\n"; |
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} |
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} |
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finalOut.close(); |
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|
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#ifdef IS_MPI |
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} |
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#endif // is_mpi |
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} |
