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root/group/trunk/OOPSE/libmdtools/InitializeFromFile.cpp
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Comparing trunk/OOPSE/libmdtools/InitializeFromFile.cpp (file contents):
Revision 644 by mmeineke, Tue Jul 22 16:41:08 2003 UTC vs.
Revision 689 by tim, Tue Aug 12 19:56:49 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 >  std::cerr << "Hello from Initialize from file.\n";
32 >
33   #ifdef IS_MPI
34    if (worldRank == 0) {
35   #endif
# Line 48 | Line 51 | InitializeFromFile :: ~InitializeFromFile( ){
51    return;  
52   }
53  
54 < InitializeFromFile :: ~InitializeFromFile( ){
54 > InitializeFromFile::~InitializeFromFile( ){
55   #ifdef IS_MPI
56    if (worldRank == 0) {
57   #endif
# Line 323 | Line 326 | char* InitializeFromFile::parseDumpLine(char* readLine
326  
327    char *foo; // the pointer to the current string token
328    
329 <  double rx, ry, rz; // position place holders
330 <  double vx, vy, vz; // velocity placeholders
329 >  double pos[3]; // position place holders
330 >  double vel[3]; // velocity placeholders
331    double q[4]; // the quaternions
332    double jx, jy, jz; // angular velocity placeholders;
333    double qSqr, qLength; // needed to normalize the quaternion vector.
# Line 377 | Line 380 | char* InitializeFromFile::parseDumpLine(char* readLine
380               c_in_name, n_atoms, atomIndex );
381      return strdup( painCave.errMsg );
382    }
383 <  rx = atof( foo );
383 >  pos[0] = atof( foo );
384    
385    foo = strtok(NULL, " ,;\t");
386    if(foo == NULL){
# Line 387 | Line 390 | char* InitializeFromFile::parseDumpLine(char* readLine
390               c_in_name, n_atoms, atomIndex );
391      return strdup( painCave.errMsg );
392    }
393 <  ry = atof( foo );
393 >  pos[1] = atof( foo );
394      
395    foo = strtok(NULL, " ,;\t");
396    if(foo == NULL){
# Line 397 | Line 400 | char* InitializeFromFile::parseDumpLine(char* readLine
400               c_in_name, n_atoms, atomIndex );
401      return strdup( painCave.errMsg );
402    }
403 <  rz = atof( foo );    
403 >  pos[2] = atof( foo );    
404  
405  
406    // get the velocities
# Line 410 | Line 413 | char* InitializeFromFile::parseDumpLine(char* readLine
413               c_in_name, n_atoms, atomIndex );
414      return strdup( painCave.errMsg );
415    }
416 <  vx = atof( foo );
416 >  vel[0] = atof( foo );
417      
418    foo = strtok(NULL, " ,;\t");
419    if(foo == NULL){
# Line 420 | Line 423 | char* InitializeFromFile::parseDumpLine(char* readLine
423               c_in_name, n_atoms, atomIndex );
424      return strdup( painCave.errMsg );
425    }
426 <  vy = atof( foo );
426 >  vel[1] = atof( foo );
427      
428    foo = strtok(NULL, " ,;\t");
429    if(foo == NULL){
# Line 430 | Line 433 | char* InitializeFromFile::parseDumpLine(char* readLine
433               c_in_name, n_atoms, atomIndex );
434      return strdup( painCave.errMsg );
435    }
436 <  vz = atof( foo );
436 >  vel[2] = atof( foo );
437      
438      
439    // get the quaternions
# Line 532 | Line 535 | char* InitializeFromFile::parseDumpLine(char* readLine
535      
536    // add the positions and velocities to the atom
537      
538 <  atoms[atomIndex]->setX( rx );
539 <  atoms[atomIndex]->setY( ry );
537 <  atoms[atomIndex]->setZ( rz );
538 <    
539 <  atoms[atomIndex]->set_vx( vx );
540 <  atoms[atomIndex]->set_vy( vy );
541 <  atoms[atomIndex]->set_vz( vz );
538 >  atoms[atomIndex]->setPos( pos );
539 >  atoms[atomIndex]->setVel( vel );
540  
541    return NULL;
542   }

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