| 262 |
|
} |
| 263 |
|
#endif // is_mpi |
| 264 |
|
} |
| 265 |
– |
|
| 266 |
– |
void TraPPE_ExFF::doForces( int calcPot ){ |
| 267 |
– |
|
| 268 |
– |
int i, isError; |
| 269 |
– |
double* frc; |
| 270 |
– |
double* pos; |
| 271 |
– |
double* tau; |
| 272 |
– |
short int passedCalcPot = (short int)calcPot; |
| 273 |
– |
|
| 274 |
– |
// forces are zeroed here, before any are acumulated. |
| 275 |
– |
// NOTE: do not rezero the forces in Fortran. |
| 265 |
|
|
| 266 |
< |
for(i=0; i<entry_plug->n_atoms; i++){ |
| 267 |
< |
entry_plug->atoms[i]->zeroForces(); |
| 268 |
< |
} |
| 280 |
< |
|
| 281 |
< |
frc = Atom::getFrcArray(); |
| 282 |
< |
pos = Atom::getPosArray(); |
| 283 |
< |
tau = entry_plug->tau; |
| 284 |
< |
|
| 285 |
< |
isError = 0; |
| 286 |
< |
fortranForceLoop( pos, frc, &(entry_plug->lrPot), tau, |
| 287 |
< |
&passedCalcPot, &isError ); |
| 288 |
< |
|
| 289 |
< |
|
| 290 |
< |
if( isError ){ |
| 291 |
< |
sprintf( painCave.errMsg, |
| 292 |
< |
"Error returned from the fortran force calculation.\n" ); |
| 293 |
< |
painCave.isFatal = 1; |
| 294 |
< |
simError(); |
| 295 |
< |
} |
| 296 |
< |
|
| 297 |
< |
#ifdef IS_MPI |
| 298 |
< |
sprintf( checkPointMsg, |
| 299 |
< |
"successfully returned from the force calculation.\n" ); |
| 300 |
< |
MPIcheckPoint(); |
| 301 |
< |
#endif // is_mpi |
| 302 |
< |
|
| 266 |
> |
void TraPPE_ExFF::initForceField( int ljMixRule ){ |
| 267 |
> |
|
| 268 |
> |
initFortran( ljMixRule, entry_plug->useReactionField ); |
| 269 |
|
} |
| 270 |
|
|
| 271 |
|
|
| 361 |
|
the_atoms = entry_plug->atoms; |
| 362 |
|
nAtoms = entry_plug->n_atoms; |
| 363 |
|
|
| 398 |
– |
|
| 364 |
|
////////////////////////////////////////////////// |
| 365 |
|
// a quick water fix |
| 366 |
|
|
| 498 |
|
|
| 499 |
|
int isGB = 0; |
| 500 |
|
int isLJ = 1; |
| 501 |
+ |
double GB_dummy = 0.0; |
| 502 |
|
|
| 503 |
|
|
| 504 |
|
currentAtomType = headAtomType; |
| 505 |
|
while( currentAtomType != NULL ){ |
| 506 |
|
|
| 507 |
+ |
if(currentAtomType->isDipole) entry_plug->useReactionField = 1; |
| 508 |
+ |
if(currentAtomType->isDipole) entry_plug->useDipole = 1; |
| 509 |
+ |
if(currentAtomType->isSSD) entry_plug->useSticky = 1; |
| 510 |
+ |
|
| 511 |
|
if( currentAtomType->name[0] != '\0' ){ |
| 512 |
|
isError = 0; |
| 513 |
< |
newTPEtype( &(currentAtomType->ident), |
| 514 |
< |
&(currentAtomType->mass), |
| 515 |
< |
&(currentAtomType->epslon), |
| 516 |
< |
&(currentAtomType->sigma), |
| 517 |
< |
&isLJ, |
| 518 |
< |
&(currentAtomType->isSSD), |
| 519 |
< |
&(currentAtomType->isDipole), |
| 520 |
< |
&isGB, |
| 521 |
< |
&(currentAtomType->w0), |
| 522 |
< |
&(currentAtomType->v0), |
| 523 |
< |
&(currentAtomType->dipole), |
| 524 |
< |
&isError ); |
| 513 |
> |
makeAtype( &(currentAtomType->ident), |
| 514 |
> |
&isLJ, |
| 515 |
> |
&(currentAtomType->isSSD), |
| 516 |
> |
&(currentAtomType->isDipole), |
| 517 |
> |
&isGB, |
| 518 |
> |
&(currentAtomType->epslon), |
| 519 |
> |
&(currentAtomType->sigma), |
| 520 |
> |
&(currentAtomType->dipole), |
| 521 |
> |
&(currentAtomType->w0), |
| 522 |
> |
&(currentAtomType->v0), |
| 523 |
> |
&GB_dummy, |
| 524 |
> |
&GB_dummy, |
| 525 |
> |
&GB_dummy, |
| 526 |
> |
&GB_dummy, |
| 527 |
> |
&GB_dummy, |
| 528 |
> |
&GB_dummy, |
| 529 |
> |
&isError ); |
| 530 |
|
if( isError ){ |
| 531 |
|
sprintf( painCave.errMsg, |
| 532 |
|
"Error initializing the \"%s\" atom type in fortran\n", |
| 637 |
|
|
| 638 |
|
entry_plug->rList = entry_plug->rCut + 1.0; |
| 639 |
|
|
| 640 |
+ |
entry_plug->useLJ = 1; // use Lennard Jones is on by default |
| 641 |
|
|
| 642 |
|
// clean up the memory |
| 643 |
|
|
| 647 |
|
sprintf( checkPointMsg, "TraPPE_Ex atoms initialized succesfully" ); |
| 648 |
|
MPIcheckPoint(); |
| 649 |
|
#endif // is_mpi |
| 674 |
– |
|
| 675 |
– |
initFortran(); |
| 676 |
– |
entry_plug->refreshSim(); |
| 650 |
|
|
| 651 |
|
} |
| 652 |
|
|
