519 |
|
int useLennardJones = 0; |
520 |
|
int useElectrostatic = 0; |
521 |
|
int useEAM = 0; |
522 |
+ |
int useSC = 0; |
523 |
|
int useCharge = 0; |
524 |
|
int useDirectional = 0; |
525 |
|
int useDipole = 0; |
558 |
|
useLennardJones |= (*i)->isLennardJones(); |
559 |
|
useElectrostatic |= (*i)->isElectrostatic(); |
560 |
|
useEAM |= (*i)->isEAM(); |
561 |
+ |
useSC |= (*i)->isSC(); |
562 |
|
useCharge |= (*i)->isCharge(); |
563 |
|
useDirectional |= (*i)->isDirectional(); |
564 |
|
useDipole |= (*i)->isDipole(); |
609 |
|
temp = useEAM; |
610 |
|
MPI_Allreduce(&temp, &useEAM, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
611 |
|
|
612 |
+ |
temp = useSC; |
613 |
+ |
MPI_Allreduce(&temp, &useSC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
614 |
+ |
|
615 |
|
temp = useShape; |
616 |
|
MPI_Allreduce(&temp, &useShape, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
617 |
|
|
636 |
|
fInfo_.SIM_uses_StickyPower = useStickyPower; |
637 |
|
fInfo_.SIM_uses_GayBerne = useGayBerne; |
638 |
|
fInfo_.SIM_uses_EAM = useEAM; |
639 |
+ |
fInfo_.SIM_uses_SC = useSC; |
640 |
|
fInfo_.SIM_uses_Shapes = useShape; |
641 |
|
fInfo_.SIM_uses_FLARB = useFLARB; |
642 |
|
fInfo_.SIM_uses_RF = useRF; |