385 |
|
|
386 |
|
return ndfRaw; |
387 |
|
} |
388 |
< |
|
388 |
> |
|
389 |
> |
int SimInfo::getNDFtranslational() { |
390 |
> |
int ndfTrans_local, ndfTrans; |
391 |
> |
|
392 |
> |
ndfTrans_local = 3 * n_atoms - n_constraints; |
393 |
> |
|
394 |
> |
#ifdef IS_MPI |
395 |
> |
MPI_Allreduce(&ndfTrans_local,&ndfTrans,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
396 |
> |
#else |
397 |
> |
ndfTrans = ndfTrans_local; |
398 |
> |
#endif |
399 |
> |
|
400 |
> |
ndfTrans = ndfTrans - 3 - nZconstraints; |
401 |
> |
|
402 |
> |
return ndfTrans; |
403 |
> |
} |
404 |
> |
|
405 |
|
void SimInfo::refreshSim(){ |
406 |
|
|
407 |
|
simtype fInfo; |
457 |
|
|
458 |
|
this->ndf = this->getNDF(); |
459 |
|
this->ndfRaw = this->getNDFraw(); |
460 |
< |
|
460 |
> |
this->ndfTrans = this->getNDFtranslational(); |
461 |
|
} |
462 |
|
|
463 |
|
|
516 |
|
|
517 |
|
if( maxCutoff > ecr ){ |
518 |
|
if( ecr < origEcr ){ |
519 |
< |
rCut = origEcr; |
519 |
> |
ecr = origEcr; |
520 |
|
if (ecr > maxCutoff) ecr = maxCutoff; |
521 |
|
|
522 |
|
sprintf( painCave.errMsg, |
549 |
|
ecr = maxCutoff; |
550 |
|
} |
551 |
|
|
552 |
< |
|
553 |
< |
} |
538 |
< |
|
539 |
< |
|
540 |
< |
if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1; |
552 |
> |
|
553 |
> |
if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1; |
554 |
|
|
555 |
< |
// rlist is the 1.0 plus max( rcut, ecr ) |
543 |
< |
|
544 |
< |
( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
545 |
< |
|
546 |
< |
if( cutChanged ){ |
555 |
> |
// rlist is the 1.0 plus max( rcut, ecr ) |
556 |
|
|
557 |
< |
notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
557 |
> |
( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
558 |
> |
|
559 |
> |
if( cutChanged ){ |
560 |
> |
|
561 |
> |
notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
562 |
> |
} |
563 |
> |
|
564 |
> |
oldEcr = ecr; |
565 |
> |
oldRcut = rCut; |
566 |
> |
|
567 |
> |
} else { |
568 |
> |
// initialize this stuff before using it, OK? |
569 |
> |
sprintf( painCave.errMsg, |
570 |
> |
"Trying to check cutoffs without a box. Be smarter.\n" ); |
571 |
> |
painCave.isFatal = 1; |
572 |
> |
simError(); |
573 |
|
} |
574 |
|
|
551 |
– |
oldEcr = ecr; |
552 |
– |
oldRcut = rCut; |
575 |
|
} |
576 |
|
|
577 |
|
void SimInfo::addProperty(GenericData* prop){ |