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root/OpenMD/branches/development/src/io/DumpWriter.cpp
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Comparing trunk/src/io/DumpWriter.cpp (file contents):
Revision 726 by chrisfen, Fri Nov 11 15:22:11 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

# Line 58 | Line 58 | namespace oopse {
58      Globals* simParams = info->getSimParams();
59      needCompression_ = simParams->getCompressDumpFile();
60      needForceVector_ = simParams->getOutputForceVector();
61 <
61 >    createDumpFile_ = true;
62   #ifdef HAVE_LIBZ
63      if (needCompression_) {
64          filename_ += ".gz";
# Line 71 | Line 71 | namespace oopse {
71        if (worldRank == 0) {
72   #endif // is_mpi
73  
74 <
74 >        
75          dumpFile_ = createOStream(filename_);
76  
77          if (!dumpFile_) {
# Line 101 | Line 101 | namespace oopse {
101  
102      needCompression_ = simParams->getCompressDumpFile();
103      needForceVector_ = simParams->getOutputForceVector();
104 <
104 >    createDumpFile_ = true;
105   #ifdef HAVE_LIBZ
106      if (needCompression_) {
107          filename_ += ".gz";
# Line 114 | Line 114 | namespace oopse {
114        if (worldRank == 0) {
115   #endif // is_mpi
116  
117 <
117 >      
118          dumpFile_ = createOStream(filename_);
119  
120          if (!dumpFile_) {
# Line 133 | Line 133 | namespace oopse {
133  
134   #endif // is_mpi
135  
136 +    }
137 +  
138 +  DumpWriter::DumpWriter(SimInfo* info, const std::string& filename, bool writeDumpFile)
139 +  : info_(info), filename_(filename){
140 +    
141 +    Globals* simParams = info->getSimParams();
142 +    eorFilename_ = filename_.substr(0, filename_.rfind(".")) + ".eor";    
143 +    
144 +    needCompression_ = simParams->getCompressDumpFile();
145 +    needForceVector_ = simParams->getOutputForceVector();
146 +    
147 + #ifdef HAVE_LIBZ
148 +    if (needCompression_) {
149 +      filename_ += ".gz";
150 +      eorFilename_ += ".gz";
151 +    }
152 + #endif
153 +    
154 + #ifdef IS_MPI
155 +    
156 +    if (worldRank == 0) {
157 + #endif // is_mpi
158 +      
159 +      createDumpFile_ = writeDumpFile;
160 +      if (createDumpFile_) {
161 +        dumpFile_ = createOStream(filename_);
162 +      
163 +        if (!dumpFile_) {
164 +          sprintf(painCave.errMsg, "Could not open \"%s\" for dump output.\n",
165 +                  filename_.c_str());
166 +          painCave.isFatal = 1;
167 +          simError();
168 +        }
169 +      }
170 + #ifdef IS_MPI
171 +      
172      }
173 +    
174 +    sprintf(checkPointMsg, "Sucessfully opened output file for dumping.\n");
175 +    MPIcheckPoint();
176 +    
177 + #endif // is_mpi
178 +    
179 +  }
180 +  
181 +  
182 +  
183 +  
184 +  
185  
186    DumpWriter::~DumpWriter() {
187  
# Line 141 | Line 189 | namespace oopse {
189  
190      if (worldRank == 0) {
191   #endif // is_mpi
192 <
193 <      delete dumpFile_;
194 <
192 >      if (createDumpFile_){
193 >        delete dumpFile_;
194 >      }
195   #ifdef IS_MPI
196  
197      }
# Line 154 | Line 202 | namespace oopse {
202  
203    void DumpWriter::writeCommentLine(std::ostream& os, Snapshot* s) {
204  
205 <    double currentTime;
205 >    RealType currentTime;
206      Mat3x3d hmat;
207 <    double chi;
208 <    double integralOfChiDt;
207 >    RealType chi;
208 >    RealType integralOfChiDt;
209      Mat3x3d eta;
210      
211      currentTime = s->getTime();
# Line 173 | Line 221 | namespace oopse {
221  
222      //write out additional parameters, such as chi and eta
223  
224 <    os << chi << "\t" << integralOfChiDt << "\t;";
224 >    os << chi << "\t" << integralOfChiDt << ";\t";
225  
226      os << eta(0, 0) << "\t" << eta(1, 0) << "\t" << eta(2, 0) << ";\t"
227         << eta(0, 1) << "\t" << eta(1, 1) << "\t" << eta(2, 1) << ";\t"
# Line 299 | Line 347 | namespace oopse {
347      int myPotato;
348      int nProc;
349      int which_node;
350 <    double atomData[19];
350 >    RealType atomData[19];
351      int isDirectional;
352      char MPIatomTypeString[MINIBUFFERSIZE];
353      int msgLen; // the length of message actually recieved at master nodes
# Line 374 | Line 422 | namespace oopse {
422  
423              myPotato++;
424  
425 <            MPI_Recv(atomData, 19, MPI_DOUBLE, which_node, myPotato,
425 >            MPI_Recv(atomData, 19, MPI_REALTYPE, which_node, myPotato,
426                       MPI_COMM_WORLD, &istatus);
427              myPotato++;
428  
429 <            MPI_Get_count(&istatus, MPI_DOUBLE, &msgLen);
429 >            MPI_Get_count(&istatus, MPI_REALTYPE, &msgLen);
430  
431              if (msgLen == 13 || msgLen == 19)
432                isDirectional = 1;
# Line 678 | Line 726 | namespace oopse {
726              myPotato++;
727  
728              if (isDirectional && needForceVector_) {
729 <              MPI_Send(atomData, 19, MPI_DOUBLE, 0, myPotato,
729 >              MPI_Send(atomData, 19, MPI_REALTYPE, 0, myPotato,
730                         MPI_COMM_WORLD);
731              } else if (isDirectional) {
732 <              MPI_Send(atomData, 13, MPI_DOUBLE, 0, myPotato,
732 >              MPI_Send(atomData, 13, MPI_REALTYPE, 0, myPotato,
733                         MPI_COMM_WORLD);
734              } else if (needForceVector_) {
735 <              MPI_Send(atomData, 12, MPI_DOUBLE, 0, myPotato,
735 >              MPI_Send(atomData, 12, MPI_REALTYPE, 0, myPotato,
736                         MPI_COMM_WORLD);
737              } else {
738 <              MPI_Send(atomData, 6, MPI_DOUBLE, 0, myPotato,
738 >              MPI_Send(atomData, 6, MPI_REALTYPE, 0, myPotato,
739                         MPI_COMM_WORLD);
740              }
741  

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