356 |
|
|
357 |
|
AtomType* at = new AtomType(); |
358 |
|
at->setIdent(currentAtomType->ident); |
359 |
+ |
printf ("currentName = %s\n", currentAtomType->name); |
360 |
|
at->setName(currentAtomType->name); |
361 |
+ |
printf("Did setName\n"); |
362 |
|
at->setLennardJones(); |
363 |
+ |
printf("Did setLennardJones\n"); |
364 |
|
at->complete(); |
365 |
+ |
printf("Did complete\n"); |
366 |
|
|
367 |
|
} |
368 |
|
currentAtomType = currentAtomType->next; |
387 |
|
currentAtomType = currentAtomType->next; |
388 |
|
} |
389 |
|
|
390 |
< |
entry_plug->useLJ = 1; |
390 |
> |
entry_plug->useLennardJones = 1; |
391 |
|
|
392 |
|
#ifdef IS_MPI |
393 |
|
sprintf( checkPointMsg, |
394 |
|
"LJFF atom structures successfully sent to fortran\n" ); |
395 |
|
MPIcheckPoint(); |
396 |
|
#endif // is_mpi |
393 |
– |
|
394 |
– |
} |
395 |
– |
|
396 |
– |
double LJFF::getAtomTypeMass (char* atomType) { |
397 |
– |
|
398 |
– |
currentAtomType = headAtomType->find( atomType ); |
399 |
– |
if( currentAtomType == NULL ){ |
400 |
– |
sprintf( painCave.errMsg, |
401 |
– |
"AtomType error, %s not found in force file.\n", |
402 |
– |
atomType ); |
403 |
– |
painCave.isFatal = 1; |
404 |
– |
simError(); |
405 |
– |
} |
397 |
|
|
407 |
– |
return currentAtomType->mass; |
398 |
|
} |
399 |
|
|
400 |
|
void LJFF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |