74 |
|
|
75 |
|
if( next != NULL ) next->add(info); |
76 |
|
else{ |
77 |
< |
next = new LinkedType(); |
77 |
> |
next = new LinkedAtomType(); |
78 |
|
strcpy(next->name, info.name); |
79 |
|
next->mass = info.mass; |
80 |
|
next->epslon = info.epslon; |
333 |
|
|
334 |
|
MPIcheckPoint(); |
335 |
|
|
336 |
< |
headAtomType = new LinkedType; |
336 |
> |
headAtomType = new LinkedAtomType; |
337 |
|
recieveFrcStruct( &info, mpiAtomStructType ); |
338 |
|
|
339 |
|
while( !info.last ){ |
397 |
|
currentAtomType = currentAtomType->next; |
398 |
|
} |
399 |
|
|
400 |
+ |
entry_plug->useLJ = 1; |
401 |
+ |
|
402 |
|
#ifdef IS_MPI |
403 |
|
sprintf( checkPointMsg, |
404 |
|
"LJ_FF atom structures successfully sent to fortran\n" ); |
436 |
|
|
437 |
|
if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma; |
438 |
|
} |
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 |
– |
|
439 |
|
} |
440 |
|
|
441 |
|
void LJ_FF::initializeBonds( int nBonds, Bond** BondArray, |
447 |
|
painCave.isFatal = 1; |
448 |
|
simError(); |
449 |
|
} |
456 |
– |
#ifdef IS_MPI |
457 |
– |
MPIcheckPoint(); |
458 |
– |
#endif // is_mpi |
459 |
– |
|
450 |
|
} |
451 |
|
|
452 |
|
void LJ_FF::initializeBends( int nBends, Bend** bendArray, |
458 |
|
painCave.isFatal = 1; |
459 |
|
simError(); |
460 |
|
} |
471 |
– |
#ifdef IS_MPI |
472 |
– |
MPIcheckPoint(); |
473 |
– |
#endif // is_mpi |
474 |
– |
|
461 |
|
} |
462 |
|
|
463 |
|
void LJ_FF::initializeTorsions( int nTorsions, Torsion** torsionArray, |
469 |
|
painCave.isFatal = 1; |
470 |
|
simError(); |
471 |
|
} |
486 |
– |
#ifdef IS_MPI |
487 |
– |
MPIcheckPoint(); |
488 |
– |
#endif // is_mpi |
489 |
– |
|
472 |
|
} |
473 |
|
|
474 |
|
void LJ_FF::fastForward( char* stopText, char* searchOwner ){ |