# | Line 523 | Line 523 | namespace oopse { | |
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523 | int useElectrostatics = 0; | |
524 | //usePBC and useRF are from simParams | |
525 | int usePBC = simParams_->getPBC(); | |
526 | + | int useRF; |
527 | + | |
528 | + | // set the useRF logical |
529 | + | std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
530 | + | if (myMethod == "REACTION_FIELD") |
531 | + | useRF = 1; |
532 | + | else |
533 | + | useRF = 0; |
534 | ||
535 | //loop over all of the atom types | |
536 | for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { | |
# | Line 584 | Line 592 | namespace oopse { | |
592 | ||
593 | temp = useFLARB; | |
594 | MPI_Allreduce(&temp, &useFLARB, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); | |
595 | + | |
596 | + | temp = useRF; |
597 | + | MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
598 | ||
599 | #endif | |
600 | ||
# | Line 599 | Line 610 | namespace oopse { | |
610 | fInfo_.SIM_uses_EAM = useEAM; | |
611 | fInfo_.SIM_uses_Shapes = useShape; | |
612 | fInfo_.SIM_uses_FLARB = useFLARB; | |
613 | + | fInfo_.SIM_uses_RF = useRF; |
614 | ||
615 | < | if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) { |
615 | > | if( fInfo_.SIM_uses_Dipoles && myMethod == "REACTION_FIELD") { |
616 | ||
617 | if (simParams_->haveDielectric()) { | |
618 | fInfo_.dielect = simParams_->getDielectric(); |
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