| 265 |
|
fclose( frcFile ); |
| 266 |
|
|
| 267 |
|
#ifdef IS_MPI |
| 268 |
+ |
} |
| 269 |
+ |
#endif // is_mpi |
| 270 |
+ |
} |
| 271 |
+ |
|
| 272 |
+ |
void TraPPE_ExFF::doForces( int calcPot ){ |
| 273 |
+ |
|
| 274 |
+ |
int i, isError; |
| 275 |
+ |
double* frc; |
| 276 |
+ |
double* pos; |
| 277 |
+ |
double* tau; |
| 278 |
+ |
short int passedCalcPot = (short int)calcPot; |
| 279 |
+ |
|
| 280 |
+ |
// forces are zeroed here, before any are acumulated. |
| 281 |
+ |
// NOTE: do not rezero the forces in Fortran. |
| 282 |
+ |
|
| 283 |
+ |
for(i=0; i<entry_plug->n_atoms; i++){ |
| 284 |
+ |
entry_plug->atoms[i]->zeroForces(); |
| 285 |
+ |
} |
| 286 |
+ |
|
| 287 |
+ |
frc = Atom::getFrcArray(); |
| 288 |
+ |
pos = Atom::getPosArray(); |
| 289 |
+ |
tau = entry_plug->tau; |
| 290 |
+ |
|
| 291 |
+ |
isError = 0; |
| 292 |
+ |
fortranForceLoop( pos, frc, &(entry_plug->lrPot), tau, |
| 293 |
+ |
&passedCalcPot, &isError ); |
| 294 |
+ |
|
| 295 |
+ |
|
| 296 |
+ |
if( isError ){ |
| 297 |
+ |
sprintf( painCave.errMsg, |
| 298 |
+ |
"Error returned from the fortran force calculation.\n" ); |
| 299 |
+ |
painCave.isFatal = 1; |
| 300 |
+ |
simError(); |
| 301 |
+ |
} |
| 302 |
+ |
|
| 303 |
+ |
#ifdef IS_MPI |
| 304 |
+ |
sprintf( checkPointMsg, |
| 305 |
+ |
"successfully returned from the force calculation.\n" ); |
| 306 |
+ |
MPIcheckPoint(); |
| 307 |
+ |
#endif // is_mpi |
| 308 |
+ |
|
| 309 |
+ |
} |
| 310 |
+ |
|
| 311 |
+ |
void TraPPE_ExFF::initFortran( void ){ |
| 312 |
+ |
|
| 313 |
+ |
int nLocal = entry_plug->n_atoms; |
| 314 |
+ |
int *ident; |
| 315 |
+ |
int isError; |
| 316 |
+ |
int i; |
| 317 |
+ |
|
| 318 |
+ |
ident = new int[nLocal]; |
| 319 |
+ |
|
| 320 |
+ |
for(i=0; i<nLocal; i++){ |
| 321 |
+ |
ident[i] = entry_plug->atoms[i]->getIdent(); |
| 322 |
|
} |
| 323 |
+ |
|
| 324 |
+ |
isError = 0; |
| 325 |
+ |
initfortran( &nLocal, ident, &isError ); |
| 326 |
+ |
|
| 327 |
+ |
if(isError){ |
| 328 |
+ |
sprintf( painCave.errMsg, |
| 329 |
+ |
"TraPPE_ExFF error: There was an error initializing the component list in fortran.\n" ); |
| 330 |
+ |
painCave.isFatal = 1; |
| 331 |
+ |
simError(); |
| 332 |
+ |
} |
| 333 |
+ |
|
| 334 |
+ |
|
| 335 |
+ |
#ifdef IS_MPI |
| 336 |
+ |
sprintf( checkPointMsg, "TraPPE_ExFF successfully initialized the fortran component list.\n" ); |
| 337 |
+ |
MPIcheckPoint(); |
| 338 |
|
#endif // is_mpi |
| 339 |
+ |
|
| 340 |
+ |
delete[] ident; |
| 341 |
+ |
|
| 342 |
|
} |
| 343 |
|
|
| 344 |
|
|
| 345 |
+ |
|
| 346 |
+ |
|
| 347 |
|
void TraPPE_ExFF::initializeAtoms( void ){ |
| 348 |
|
|
| 349 |
|
class LinkedType { |
| 569 |
|
// call new A_types in fortran |
| 570 |
|
|
| 571 |
|
int isError; |
| 572 |
+ |
|
| 573 |
+ |
// dummy variables |
| 574 |
+ |
|
| 575 |
+ |
int isGB = 0; |
| 576 |
+ |
int isLJ = 1; |
| 577 |
+ |
|
| 578 |
+ |
|
| 579 |
|
currentAtomType = headAtomType; |
| 580 |
|
while( currentAtomType != NULL ){ |
| 581 |
|
|
| 585 |
|
&(currentAtomType->mass), |
| 586 |
|
&(currentAtomType->epslon), |
| 587 |
|
&(currentAtomType->sigma), |
| 588 |
< |
&(currentAtomType->isDipole), |
| 588 |
> |
&isLJ, |
| 589 |
|
&(currentAtomType->isSSD), |
| 590 |
< |
&(currentAtomType->dipole), |
| 590 |
> |
&(currentAtomType->isDipole), |
| 591 |
> |
&isGB, |
| 592 |
|
&(currentAtomType->w0), |
| 593 |
|
&(currentAtomType->v0), |
| 594 |
+ |
&(currentAtomType->dipole), |
| 595 |
|
&isError ); |
| 596 |
|
if( isError ){ |
| 597 |
|
sprintf( painCave.errMsg, |
| 712 |
|
sprintf( checkPointMsg, "TraPPE_Ex atoms initialized succesfully" ); |
| 713 |
|
MPIcheckPoint(); |
| 714 |
|
#endif // is_mpi |
| 715 |
+ |
|
| 716 |
+ |
initFortran(); |
| 717 |
+ |
entry_plug->refreshSim(); |
| 718 |
|
|
| 719 |
|
} |
| 720 |
|
|
