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root/group/trunk/OOPSE/libmdtools/InitializeFromFile.cpp
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Comparing trunk/OOPSE/libmdtools/InitializeFromFile.cpp (file contents):
Revision 641 by mmeineke, Mon Jul 21 16:23:10 2003 UTC vs.
Revision 690 by mmeineke, Tue Aug 12 21:44:06 2003 UTC

# Line 26 | Line 26 | InitializeFromFile :: InitializeFromFile( char *in_nam
26  
27   #endif // is_mpi
28  
29 < InitializeFromFile :: InitializeFromFile( char *in_name ){
29 > InitializeFromFile::InitializeFromFile( char *in_name ){
30 >
31   #ifdef IS_MPI
32    if (worldRank == 0) {
33   #endif
# Line 48 | Line 49 | InitializeFromFile :: ~InitializeFromFile( ){
49    return;  
50   }
51  
52 < InitializeFromFile :: ~InitializeFromFile( ){
52 > InitializeFromFile::~InitializeFromFile( ){
53   #ifdef IS_MPI
54    if (worldRank == 0) {
55   #endif
# Line 83 | Line 84 | void InitializeFromFile :: readInit( SimInfo* the_simn
84    char *eof_test; // ptr to see when we reach the end of the file
85    char *parseErr;
86    int procIndex;
87 +  double currTime;
88    double boxMat[9];
89    double theBoxMat3[3][3];
90  
# Line 123 | Line 125 | void InitializeFromFile :: readInit( SimInfo* the_simn
125      simError();
126    }
127  
128 <  parseErr = parseBoxLine( read_buffer, boxMat );
128 >  parseErr = parseBoxLine( read_buffer, boxMat, currTime );
129    if( parseErr != NULL ){
130      strcpy( painCave.errMsg, parseErr );
131      painCave.isFatal = 1;
# Line 134 | Line 136 | void InitializeFromFile :: readInit( SimInfo* the_simn
136      for(j=0;j<3;j++) theBoxMat3[i][j] = boxMat[3*j+i];
137  
138    simnfo->setBoxM( theBoxMat3 );
139 +  simnfo->setTime( currTime );
140  
141  
142    for( i=0; i < n_atoms; i++){
# Line 210 | Line 213 | void InitializeFromFile :: readInit( SimInfo* the_simn
213        simError();
214      }
215      
216 <    parseErr = parseBoxLine( read_buffer, boxMat );
216 >    parseErr = parseBoxLine( read_buffer, boxMat, currTime );
217      if( parseErr != NULL ){
218        strcpy( painCave.errMsg, parseErr );
219        haveError = 1;
# Line 218 | Line 221 | void InitializeFromFile :: readInit( SimInfo* the_simn
221      }
222  
223      MPI_Bcast(boxMat, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD );
224 +    MPI_Bcast(&currTime, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD );
225    
226      if(haveError) nodeZeroError();
227  
# Line 272 | Line 276 | void InitializeFromFile :: readInit( SimInfo* the_simn
276    } else {
277      
278      MPI_Bcast(boxMat, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD);
279 +    MPI_Bcast(&currTime, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);
280  
281      done = 0;
282      while (!done) {
# Line 309 | Line 314 | void InitializeFromFile :: readInit( SimInfo* the_simn
314      for(j=0;j<3;j++) theBoxMat3[i][j] = boxMat[3*j+i];
315  
316    simnfo->setBoxM( theBoxMat3 );
317 +  simnfo->setTime( currTime );
318  
319    
320   #endif
# Line 318 | Line 324 | char* InitializeFromFile::parseDumpLine(char* readLine
324  
325    char *foo; // the pointer to the current string token
326    
327 <  double rx, ry, rz; // position place holders
328 <  double vx, vy, vz; // velocity placeholders
327 >  double pos[3]; // position place holders
328 >  double vel[3]; // velocity placeholders
329    double q[4]; // the quaternions
330    double jx, jy, jz; // angular velocity placeholders;
331    double qSqr, qLength; // needed to normalize the quaternion vector.
# Line 372 | Line 378 | char* InitializeFromFile::parseDumpLine(char* readLine
378               c_in_name, n_atoms, atomIndex );
379      return strdup( painCave.errMsg );
380    }
381 <  rx = atof( foo );
381 >  pos[0] = atof( foo );
382    
383    foo = strtok(NULL, " ,;\t");
384    if(foo == NULL){
# Line 382 | Line 388 | char* InitializeFromFile::parseDumpLine(char* readLine
388               c_in_name, n_atoms, atomIndex );
389      return strdup( painCave.errMsg );
390    }
391 <  ry = atof( foo );
391 >  pos[1] = atof( foo );
392      
393    foo = strtok(NULL, " ,;\t");
394    if(foo == NULL){
# Line 392 | Line 398 | char* InitializeFromFile::parseDumpLine(char* readLine
398               c_in_name, n_atoms, atomIndex );
399      return strdup( painCave.errMsg );
400    }
401 <  rz = atof( foo );    
401 >  pos[2] = atof( foo );    
402  
403  
404    // get the velocities
# Line 405 | Line 411 | char* InitializeFromFile::parseDumpLine(char* readLine
411               c_in_name, n_atoms, atomIndex );
412      return strdup( painCave.errMsg );
413    }
414 <  vx = atof( foo );
414 >  vel[0] = atof( foo );
415      
416    foo = strtok(NULL, " ,;\t");
417    if(foo == NULL){
# Line 415 | Line 421 | char* InitializeFromFile::parseDumpLine(char* readLine
421               c_in_name, n_atoms, atomIndex );
422      return strdup( painCave.errMsg );
423    }
424 <  vy = atof( foo );
424 >  vel[1] = atof( foo );
425      
426    foo = strtok(NULL, " ,;\t");
427    if(foo == NULL){
# Line 425 | Line 431 | char* InitializeFromFile::parseDumpLine(char* readLine
431               c_in_name, n_atoms, atomIndex );
432      return strdup( painCave.errMsg );
433    }
434 <  vz = atof( foo );
434 >  vel[2] = atof( foo );
435      
436      
437    // get the quaternions
# Line 527 | Line 533 | char* InitializeFromFile::parseDumpLine(char* readLine
533      
534    // add the positions and velocities to the atom
535      
536 <  atoms[atomIndex]->setX( rx );
537 <  atoms[atomIndex]->setY( ry );
532 <  atoms[atomIndex]->setZ( rz );
533 <    
534 <  atoms[atomIndex]->set_vx( vx );
535 <  atoms[atomIndex]->set_vy( vy );
536 <  atoms[atomIndex]->set_vz( vz );
536 >  atoms[atomIndex]->setPos( pos );
537 >  atoms[atomIndex]->setVel( vel );
538  
539    return NULL;
540   }
541  
542  
543 < char* InitializeFromFile::parseBoxLine(char* readLine, double boxMat[9]){
543 > char* InitializeFromFile::parseBoxLine(char* readLine, double boxMat[9],
544 >                                       double &time ){
545  
546    char *foo; // the pointer to the current string token
547    int j;
# Line 555 | Line 557 | char* InitializeFromFile::parseBoxLine(char* readLine,
557               c_in_name );
558      return strdup( painCave.errMsg );
559    }
560 <  simnfo->currentTime = atof( foo );
560 >  time = atof( foo );
561  
562    // get the Hx vector
563  

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