| 426 |
|
MPIcheckPoint(); |
| 427 |
|
#endif // is_mpi |
| 428 |
|
|
| 429 |
< |
initFortran(); |
| 429 |
> |
this->initFortran(); |
| 430 |
|
entry_plug->refreshSim(); |
| 431 |
|
|
| 432 |
|
} |
| 472 |
|
#endif // is_mpi |
| 473 |
|
|
| 474 |
|
} |
| 475 |
– |
|
| 476 |
– |
void LJ_FF::doForces( int calcPot ){ |
| 477 |
– |
|
| 478 |
– |
int i, isError; |
| 479 |
– |
double* frc; |
| 480 |
– |
double* pos; |
| 481 |
– |
double* trq; |
| 482 |
– |
double* tau; |
| 483 |
– |
short int passedCalcPot = (short int)calcPot; |
| 484 |
– |
|
| 485 |
– |
// forces are zeroed here, before any are acumulated. |
| 486 |
– |
// NOTE: do not rezero the forces in Fortran. |
| 487 |
– |
|
| 488 |
– |
for(i=0; i<entry_plug->n_atoms; i++){ |
| 489 |
– |
entry_plug->atoms[i]->zeroForces(); |
| 490 |
– |
} |
| 491 |
– |
|
| 492 |
– |
frc = Atom::getFrcArray(); |
| 493 |
– |
pos = Atom::getPosArray(); |
| 494 |
– |
trq = Atom::getTrqArray(); |
| 495 |
– |
tau = entry_plug->tau; |
| 475 |
|
|
| 497 |
– |
// dummy variables |
| 498 |
– |
// NOTE: THIS IS A MAJOR POTENTIAL BUG!!!!!! be careful. |
| 499 |
– |
// that said, here we go anyway. |
| 500 |
– |
|
| 501 |
– |
double* A = NULL; |
| 502 |
– |
double* mu = NULL; |
| 503 |
– |
double* u_l = NULL; |
| 504 |
– |
|
| 505 |
– |
isError = 0; |
| 506 |
– |
fortranForceLoop( pos, A, mu, u_l, frc, trq, tau, &(entry_plug->lrPot), |
| 507 |
– |
&passedCalcPot, &isError ); |
| 508 |
– |
|
| 509 |
– |
|
| 510 |
– |
if( isError ){ |
| 511 |
– |
sprintf( painCave.errMsg, |
| 512 |
– |
"Error returned from the fortran force calculation.\n" ); |
| 513 |
– |
painCave.isFatal = 1; |
| 514 |
– |
simError(); |
| 515 |
– |
} |
| 516 |
– |
|
| 517 |
– |
#ifdef IS_MPI |
| 518 |
– |
sprintf( checkPointMsg, |
| 519 |
– |
"returned from the force calculation.\n" ); |
| 520 |
– |
MPIcheckPoint(); |
| 521 |
– |
#endif // is_mpi |
| 522 |
– |
|
| 523 |
– |
} |
| 524 |
– |
|
| 525 |
– |
void LJ_FF::initFortran( void ){ |
| 526 |
– |
|
| 527 |
– |
int nLocal = entry_plug->n_atoms; |
| 528 |
– |
int *ident; |
| 529 |
– |
int isError; |
| 530 |
– |
int i; |
| 531 |
– |
|
| 532 |
– |
ident = new int[nLocal]; |
| 533 |
– |
|
| 534 |
– |
for(i=0; i<nLocal; i++){ |
| 535 |
– |
ident[i] = entry_plug->atoms[i]->getIdent(); |
| 536 |
– |
} |
| 537 |
– |
|
| 538 |
– |
isError = 0; |
| 539 |
– |
initfortran( &nLocal, ident, &isError ); |
| 540 |
– |
|
| 541 |
– |
if(isError){ |
| 542 |
– |
sprintf( painCave.errMsg, |
| 543 |
– |
"LJ_FF error: There was an error initializing the component list in fortran.\n" ); |
| 544 |
– |
painCave.isFatal = 1; |
| 545 |
– |
simError(); |
| 546 |
– |
} |
| 547 |
– |
|
| 548 |
– |
|
| 549 |
– |
#ifdef IS_MPI |
| 550 |
– |
sprintf( checkPointMsg, "LJ_FF successfully initialized the fortran component list.\n" ); |
| 551 |
– |
MPIcheckPoint(); |
| 552 |
– |
#endif // is_mpi |
| 553 |
– |
|
| 554 |
– |
delete[] ident; |
| 555 |
– |
|
| 556 |
– |
} |
| 557 |
– |
|
| 558 |
– |
|
| 476 |
|
void LJ_FF::fastForward( char* stopText, char* searchOwner ){ |
| 477 |
|
|
| 478 |
|
int foundText = 0; |
