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 |
51 |
|
return; |
52 |
|
} |
53 |
|
|
54 |
< |
InitializeFromFile :: ~InitializeFromFile( ){ |
54 |
> |
InitializeFromFile::~InitializeFromFile( ){ |
55 |
|
#ifdef IS_MPI |
56 |
|
if (worldRank == 0) { |
57 |
|
#endif |
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. |
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){ |
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){ |
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 |
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){ |
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){ |
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 |
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 |
|
} |