222 |
|
double time; |
223 |
|
|
224 |
|
fpos_t *framePos; |
225 |
+ |
framePos = frameStart[whichFrame]->getPos(); |
226 |
|
|
227 |
|
#ifndef IS_MPI |
228 |
|
|
228 |
– |
framePos = frameStart[whichFrame]->getPos(); |
229 |
– |
|
229 |
|
fsetpos(inFile, framePos); |
230 |
|
|
231 |
|
|
465 |
|
|
466 |
|
char *foo; // the pointer to the current string token |
467 |
|
|
468 |
< |
double pos[3]; // position place holders |
469 |
< |
double vel[3]; // velocity placeholders |
470 |
< |
double q[4]; // the quaternions |
471 |
< |
double jx, jy, jz; // angular velocity placeholders; |
468 |
> |
double pos[3]; // position place holders |
469 |
> |
double vel[3]; // velocity placeholders |
470 |
> |
double q[4]; // the quaternions |
471 |
> |
double ji[3]; // angular velocity placeholders; |
472 |
|
double qSqr, qLength; // needed to normalize the quaternion vector. |
473 |
|
|
474 |
|
Atom **atoms = simnfo->atoms; |
629 |
|
inName, n_atoms, atomIndex ); |
630 |
|
return strdup( painCave.errMsg ); |
631 |
|
} |
632 |
< |
jx = atof( foo ); |
632 |
> |
ji[0] = atof( foo ); |
633 |
|
|
634 |
|
foo = strtok(NULL, " ,;\t"); |
635 |
|
if(foo == NULL){ |
639 |
|
inName, n_atoms, atomIndex ); |
640 |
|
return strdup( painCave.errMsg ); |
641 |
|
} |
642 |
< |
jy = atof(foo ); |
642 |
> |
ji[1] = atof(foo ); |
643 |
|
|
644 |
|
foo = strtok(NULL, " ,;\t"); |
645 |
|
if(foo == NULL){ |
649 |
|
inName, n_atoms, atomIndex ); |
650 |
|
return strdup( painCave.errMsg ); |
651 |
|
} |
652 |
< |
jz = atof( foo ); |
652 |
> |
ji[2] = atof( foo ); |
653 |
|
|
654 |
|
dAtom = ( DirectionalAtom* )atoms[atomIndex]; |
655 |
|
|
667 |
|
|
668 |
|
// add the angular velocities |
669 |
|
|
670 |
< |
dAtom->setJx( jx ); |
672 |
< |
dAtom->setJy( jy ); |
673 |
< |
dAtom->setJz( jz ); |
670 |
> |
dAtom->setJ( ji ); |
671 |
|
} |
672 |
|
|
673 |
|
// add the positions and velocities to the atom |