| 377 |
|
#endif // is_mpi |
| 378 |
|
|
| 379 |
|
// call new A_types in fortran |
| 380 |
+ |
|
| 381 |
+ |
int isError; |
| 382 |
+ |
currentAtomType = headAtomType; |
| 383 |
+ |
while( currentAtomType != NULL ){ |
| 384 |
+ |
|
| 385 |
+ |
if( currentAtomType->name[0] != NULL ){ |
| 386 |
+ |
isError = 0; |
| 387 |
+ |
newLJtype( &(currentAtomType->ident), |
| 388 |
+ |
&(currentAtomType->mass), |
| 389 |
+ |
&(currentAtomType->epslon), |
| 390 |
+ |
&(currentAtomType->sigma), |
| 391 |
+ |
isError ); |
| 392 |
+ |
if( isError ){ |
| 393 |
+ |
sprintf( painCave.errMsg, |
| 394 |
+ |
"Error initializing the \"%s\" atom type in fortran\n", |
| 395 |
+ |
currentAtomType->name ); |
| 396 |
+ |
painCave.isFatal = 1; |
| 397 |
+ |
simError(); |
| 398 |
+ |
} |
| 399 |
+ |
} |
| 400 |
+ |
currentAtomType = currentAtomType->next; |
| 401 |
+ |
} |
| 402 |
+ |
|
| 403 |
+ |
#ifdef IS_MPI |
| 404 |
+ |
sprintf( checkPointMsg, |
| 405 |
+ |
"LJ_FF atom structures successfully sent to fortran\n" ); |
| 406 |
+ |
MPIcheckPoint(); |
| 407 |
+ |
#endif // is_mpi |
| 408 |
|
|
| 409 |
+ |
|
| 410 |
|
|
| 411 |
|
// initialize the atoms |
| 412 |
|
|
| 581 |
|
} |
| 582 |
|
else return 0; |
| 583 |
|
} |
| 584 |
+ |
|
| 585 |
+ |
|
| 586 |
+ |
void LJ_FF::doForces( void ){ |
| 587 |
+ |
|
| 588 |
+ |
int i; |
| 589 |
+ |
double* frc; |
| 590 |
+ |
double* pos; |
| 591 |
+ |
double potE; |
| 592 |
+ |
short int calcPot = 0; |
| 593 |
+ |
|
| 594 |
+ |
// forces are zeroed here, before any are acumulated. |
| 595 |
+ |
// NOTE: do not rezero the forces in Fortran. |
| 596 |
+ |
|
| 597 |
+ |
for(i=0; i<entry_plug->n_atoms; i++){ |
| 598 |
+ |
entry_plug->atoms[i]->zeroForces(); |
| 599 |
+ |
} |
| 600 |
+ |
|
| 601 |
+ |
frc = Atom::getFrcArray(); |
| 602 |
+ |
pos = Atom::getPosArray(); |
| 603 |
+ |
|
| 604 |
+ |
doLJfortran( pos, frc, potE, calcPot ); |
| 605 |
+ |
} |
| 606 |
+ |
|
