| 259 |
|
fclose( frcFile ); |
| 260 |
|
|
| 261 |
|
#ifdef IS_MPI |
| 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. |
| 276 |
– |
|
| 277 |
– |
for(i=0; i<entry_plug->n_atoms; i++){ |
| 278 |
– |
entry_plug->atoms[i]->zeroForces(); |
| 279 |
– |
} |
| 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(); |
| 262 |
|
} |
| 296 |
– |
|
| 297 |
– |
#ifdef IS_MPI |
| 298 |
– |
sprintf( checkPointMsg, |
| 299 |
– |
"successfully returned from the force calculation.\n" ); |
| 300 |
– |
MPIcheckPoint(); |
| 263 |
|
#endif // is_mpi |
| 302 |
– |
|
| 264 |
|
} |
| 265 |
|
|
| 266 |
|
void TraPPE_ExFF::initForceField( int ljMixRule ){ |
| 360 |
|
int nAtoms; |
| 361 |
|
the_atoms = entry_plug->atoms; |
| 362 |
|
nAtoms = entry_plug->n_atoms; |
| 402 |
– |
useReactionField = 0; |
| 363 |
|
|
| 364 |
|
////////////////////////////////////////////////// |
| 365 |
|
// a quick water fix |
