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root/group/trunk/OOPSE/libmdtools/InitializeFromFile.cpp
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Comparing trunk/OOPSE/libmdtools/InitializeFromFile.cpp (file contents):
Revision 586 by mmeineke, Wed Jul 9 22:14:06 2003 UTC vs.
Revision 644 by mmeineke, Tue Jul 22 16:41:08 2003 UTC

# Line 69 | Line 69 | InitializeFromFile :: ~InitializeFromFile( ){
69   }
70  
71  
72 < void InitializeFromFile :: read_xyz( SimInfo* the_simnfo ){
72 > void InitializeFromFile :: readInit( SimInfo* the_simnfo ){
73  
74    int i, j, done, which_node, which_atom; // loop counter
75  
# Line 83 | Line 83 | void InitializeFromFile :: read_xyz( SimInfo* the_simn
83    char *eof_test; // ptr to see when we reach the end of the file
84    char *parseErr;
85    int procIndex;
86 +  double currTime;
87    double boxMat[9];
88 <  
88 >  double theBoxMat3[3][3];
89  
90    simnfo = the_simnfo;
91  
# Line 123 | Line 124 | void InitializeFromFile :: read_xyz( SimInfo* the_simn
124      simError();
125    }
126  
127 <  parseErr = parseBoxLine( read_buffer, boxMat );
127 >  parseErr = parseBoxLine( read_buffer, boxMat, currTime );
128    if( parseErr != NULL ){
129      strcpy( painCave.errMsg, parseErr );
130      painCave.isFatal = 1;
131      simError();
132    }
133  
134 <  simnfo->setBoxM( boxMat );
134 >  for(i=0;i<3;i++)
135 >    for(j=0;j<3;j++) theBoxMat3[i][j] = boxMat[3*j+i];
136  
137 +  simnfo->setBoxM( theBoxMat3 );
138 +  simnfo->setTime( currTime );
139  
140 +
141    for( i=0; i < n_atoms; i++){
142      
143      eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
# Line 207 | Line 212 | void InitializeFromFile :: read_xyz( SimInfo* the_simn
212        simError();
213      }
214      
215 <    parseErr = parseBoxLine( read_buffer, boxMat );
215 >    parseErr = parseBoxLine( read_buffer, boxMat, currTime );
216      if( parseErr != NULL ){
217        strcpy( painCave.errMsg, parseErr );
218        haveError = 1;
# Line 215 | Line 220 | void InitializeFromFile :: read_xyz( SimInfo* the_simn
220      }
221  
222      MPI_Bcast(boxMat, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD );
223 +    MPI_Bcast(&currTime, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD );
224    
225      if(haveError) nodeZeroError();
226  
# Line 269 | Line 275 | void InitializeFromFile :: read_xyz( SimInfo* the_simn
275    } else {
276      
277      MPI_Bcast(boxMat, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD);
278 +    MPI_Bcast(&currTime, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);
279  
280      done = 0;
281      while (!done) {
# Line 301 | Line 308 | void InitializeFromFile :: read_xyz( SimInfo* the_simn
308      
309   // last  thing last, enable  fatalities.
310    painCave.isEventLoop = 0;
311 <  simnfo->setBoxM( boxMat );
311 >
312 >  for(i=0;i<3;i++)
313 >    for(j=0;j<3;j++) theBoxMat3[i][j] = boxMat[3*j+i];
314  
315 +  simnfo->setBoxM( theBoxMat3 );
316 +  simnfo->setTime( currTime );
317 +
318    
319   #endif
320   }
# Line 532 | Line 544 | char* InitializeFromFile::parseDumpLine(char* readLine
544   }
545  
546  
547 < char* InitializeFromFile::parseBoxLine(char* readLine, double boxMat[9]){
547 > char* InitializeFromFile::parseBoxLine(char* readLine, double boxMat[9],
548 >                                       double &time ){
549  
550    char *foo; // the pointer to the current string token
551    int j;
# Line 540 | Line 553 | char* InitializeFromFile::parseBoxLine(char* readLine,
553    // set the string tokenizer
554    
555    foo = strtok(readLine, " ,;\t");
556 <  // ignore the first token which is the time stamp.
556 >  // set the timeToken.
557  
558 +  if(foo == NULL){
559 +    sprintf( painCave.errMsg,
560 +             "error in reading Time from %s\n",
561 +             c_in_name );
562 +    return strdup( painCave.errMsg );
563 +  }
564 +  time = atof( foo );
565  
566    // get the Hx vector
567  

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