511 |
|
int useDipole = 0; |
512 |
|
int useGayBerne = 0; |
513 |
|
int useSticky = 0; |
514 |
+ |
int useStickyPower = 0; |
515 |
|
int useShape = 0; |
516 |
|
int useFLARB = 0; //it is not in AtomType yet |
517 |
|
int useDirectionalAtom = 0; |
530 |
|
useDipole |= (*i)->isDipole(); |
531 |
|
useGayBerne |= (*i)->isGayBerne(); |
532 |
|
useSticky |= (*i)->isSticky(); |
533 |
+ |
useStickyPower |= (*i)->isStickyPower(); |
534 |
|
useShape |= (*i)->isShape(); |
535 |
|
} |
536 |
|
|
537 |
< |
if (useSticky || useDipole || useGayBerne || useShape) { |
537 |
> |
if (useSticky || useStickyPower || useDipole || useGayBerne || useShape) { |
538 |
|
useDirectionalAtom = 1; |
539 |
|
} |
540 |
|
|
566 |
|
temp = useSticky; |
567 |
|
MPI_Allreduce(&temp, &useSticky, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
568 |
|
|
569 |
+ |
temp = useStickyPower; |
570 |
+ |
MPI_Allreduce(&temp, &useStickyPower, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
571 |
+ |
|
572 |
|
temp = useGayBerne; |
573 |
|
MPI_Allreduce(&temp, &useGayBerne, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
574 |
|
|
593 |
|
fInfo_.SIM_uses_Charges = useCharge; |
594 |
|
fInfo_.SIM_uses_Dipoles = useDipole; |
595 |
|
fInfo_.SIM_uses_Sticky = useSticky; |
596 |
+ |
fInfo_.SIM_uses_StickyPower = useStickyPower; |
597 |
|
fInfo_.SIM_uses_GayBerne = useGayBerne; |
598 |
|
fInfo_.SIM_uses_EAM = useEAM; |
599 |
|
fInfo_.SIM_uses_Shapes = useShape; |