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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 690 by mmeineke, Tue Aug 12 21:44:06 2003 UTC

# Line 26 | Line 26 | using namespace initFile;
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( char *in_nam
49    return;  
50   }
51  
52 < InitializeFromFile :: ~InitializeFromFile( ){
52 > InitializeFromFile::~InitializeFromFile( ){
53   #ifdef IS_MPI
54    if (worldRank == 0) {
55   #endif
# Line 323 | 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 377 | 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 387 | 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 397 | 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 410 | 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 420 | 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 430 | 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 532 | 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 );
537 <  atoms[atomIndex]->setZ( rz );
538 <    
539 <  atoms[atomIndex]->set_vx( vx );
540 <  atoms[atomIndex]->set_vy( vy );
541 <  atoms[atomIndex]->set_vz( vz );
536 >  atoms[atomIndex]->setPos( pos );
537 >  atoms[atomIndex]->setVel( vel );
538  
539    return NULL;
540   }

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