# | Line 52 | Line 52 | |
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52 | #include "brains/SimInfo.hpp" | |
53 | #include "math/Vector3.hpp" | |
54 | #include "primitives/Molecule.hpp" | |
55 | + | #include "UseTheForce/fCutoffPolicy.h" |
56 | #include "UseTheForce/doForces_interface.h" | |
57 | #include "UseTheForce/notifyCutoffs_interface.h" | |
58 | #include "utils/MemoryUtils.hpp" | |
# | Line 462 | Line 463 | namespace oopse { | |
463 | //setup fortran force field | |
464 | /** @deprecate */ | |
465 | int isError = 0; | |
466 | < | initFortranFF( &fInfo_.SIM_uses_RF , &isError ); |
466 | > | initFortranFF( &fInfo_.SIM_uses_RF, &fInfo_.SIM_uses_UW, |
467 | > | &fInfo_.SIM_uses_DW, &isError ); |
468 | if(isError){ | |
469 | sprintf( painCave.errMsg, | |
470 | "ForceField error: There was an error initializing the forceField in fortran.\n" ); | |
# | Line 519 | Line 521 | namespace oopse { | |
521 | //usePBC and useRF are from simParams | |
522 | int usePBC = simParams_->getPBC(); | |
523 | int useRF = simParams_->getUseRF(); | |
524 | + | int useUW = simParams_->getUseUndampedWolf(); |
525 | + | int useDW = simParams_->getUseDampedWolf(); |
526 | ||
527 | //loop over all of the atom types | |
528 | for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { | |
# | Line 583 | Line 587 | namespace oopse { | |
587 | ||
588 | temp = useRF; | |
589 | MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); | |
590 | + | |
591 | + | temp = useUW; |
592 | + | MPI_Allreduce(&temp, &useUW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
593 | + | |
594 | + | temp = useDW; |
595 | + | MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
596 | ||
597 | #endif | |
598 | ||
# | Line 599 | Line 609 | namespace oopse { | |
609 | fInfo_.SIM_uses_Shapes = useShape; | |
610 | fInfo_.SIM_uses_FLARB = useFLARB; | |
611 | fInfo_.SIM_uses_RF = useRF; | |
612 | + | fInfo_.SIM_uses_UW = useUW; |
613 | + | fInfo_.SIM_uses_DW = useDW; |
614 | ||
615 | if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) { | |
616 | ||
# | Line 830 | Line 842 | namespace oopse { | |
842 | } | |
843 | } | |
844 | ||
845 | < | void SimInfo::setupCutoff() { |
845 | > | void SimInfo::setupCutoff() { |
846 | getCutoff(rcut_, rsw_); | |
847 | double rnblist = rcut_ + 1; // skin of neighbor list | |
848 | ||
849 | //Pass these cutoff radius etc. to fortran. This function should be called once and only once | |
850 | < | notifyFortranCutoffs(&rcut_, &rsw_, &rnblist); |
850 | > | |
851 | > | int cp = TRADITIONAL_CUTOFF_POLICY; |
852 | > | if (simParams_->haveCutoffPolicy()) { |
853 | > | std::string myPolicy = simParams_->getCutoffPolicy(); |
854 | > | if (myPolicy == "MIX") { |
855 | > | cp = MIX_CUTOFF_POLICY; |
856 | > | } else { |
857 | > | if (myPolicy == "MAX") { |
858 | > | cp = MAX_CUTOFF_POLICY; |
859 | > | } else { |
860 | > | if (myPolicy == "TRADITIONAL") { |
861 | > | cp = TRADITIONAL_CUTOFF_POLICY; |
862 | > | } else { |
863 | > | // throw error |
864 | > | sprintf( painCave.errMsg, |
865 | > | "SimInfo error: Unknown cutoffPolicy. (Input file specified %s .)\n\tcutoffPolicy must be one of: \"Mix\", \"Max\", or \"Traditional\".", myPolicy.c_str() ); |
866 | > | painCave.isFatal = 1; |
867 | > | simError(); |
868 | > | } |
869 | > | } |
870 | > | } |
871 | > | } |
872 | > | notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp); |
873 | } | |
874 | ||
875 | void SimInfo::addProperty(GenericData* genData) { |
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