| 7 |
|
|
| 8 |
|
#ifdef IS_MPI |
| 9 |
|
#include <mpi.h> |
| 10 |
– |
#include <mpi++.h> |
| 10 |
|
#endif //is_mpi |
| 11 |
|
|
| 12 |
|
#include "ForceFields.hpp" |
| 332 |
|
|
| 333 |
|
MPIcheckPoint(); |
| 334 |
|
|
| 335 |
< |
headAtomType = new LinkedType; |
| 335 |
> |
headAtomType = new LinkedAtomType; |
| 336 |
|
recieveFrcStruct( &info, mpiAtomStructType ); |
| 337 |
|
|
| 338 |
|
while( !info.last ){ |
| 396 |
|
currentAtomType = currentAtomType->next; |
| 397 |
|
} |
| 398 |
|
|
| 399 |
+ |
entry_plug->useLJ = 1; |
| 400 |
+ |
|
| 401 |
|
#ifdef IS_MPI |
| 402 |
|
sprintf( checkPointMsg, |
| 403 |
|
"LJ_FF atom structures successfully sent to fortran\n" ); |
| 435 |
|
|
| 436 |
|
if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma; |
| 437 |
|
} |
| 437 |
– |
|
| 438 |
– |
entry_plug->useLJ = 1; |
| 439 |
– |
|
| 440 |
– |
#ifdef IS_MPI |
| 441 |
– |
sprintf( checkPointMsg, "LJ_FF atoms initialized succesfully" ); |
| 442 |
– |
MPIcheckPoint(); |
| 443 |
– |
#endif // is_mpi |
| 444 |
– |
|
| 438 |
|
} |
| 439 |
|
|
| 440 |
|
void LJ_FF::initializeBonds( int nBonds, Bond** BondArray, |
| 446 |
|
painCave.isFatal = 1; |
| 447 |
|
simError(); |
| 448 |
|
} |
| 456 |
– |
#ifdef IS_MPI |
| 457 |
– |
MPIcheckPoint(); |
| 458 |
– |
#endif // is_mpi |
| 459 |
– |
|
| 449 |
|
} |
| 450 |
|
|
| 451 |
|
void LJ_FF::initializeBends( int nBends, Bend** bendArray, |
| 457 |
|
painCave.isFatal = 1; |
| 458 |
|
simError(); |
| 459 |
|
} |
| 471 |
– |
#ifdef IS_MPI |
| 472 |
– |
MPIcheckPoint(); |
| 473 |
– |
#endif // is_mpi |
| 474 |
– |
|
| 460 |
|
} |
| 461 |
|
|
| 462 |
|
void LJ_FF::initializeTorsions( int nTorsions, Torsion** torsionArray, |
| 468 |
|
painCave.isFatal = 1; |
| 469 |
|
simError(); |
| 470 |
|
} |
| 486 |
– |
#ifdef IS_MPI |
| 487 |
– |
MPIcheckPoint(); |
| 488 |
– |
#endif // is_mpi |
| 489 |
– |
|
| 471 |
|
} |
| 472 |
|
|
| 473 |
|
void LJ_FF::fastForward( char* stopText, char* searchOwner ){ |
