# | Line 53 | Line 53 | |
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53 | #include "math/Vector3.hpp" | |
54 | #include "primitives/Molecule.hpp" | |
55 | #include "UseTheForce/fCutoffPolicy.h" | |
56 | < | #include "UseTheForce/fCoulombicCorrection.h" |
56 | > | #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
57 | #include "UseTheForce/doForces_interface.h" | |
58 | + | #include "UseTheForce/DarkSide/electrostatic_interface.h" |
59 | #include "UseTheForce/notifyCutoffs_interface.h" | |
60 | #include "utils/MemoryUtils.hpp" | |
61 | #include "utils/simError.h" | |
# | Line 465 | Line 466 | namespace oopse { | |
466 | /** @deprecate */ | |
467 | int isError = 0; | |
468 | ||
469 | < | setupCoulombicCorrection( isError ); |
469 | > | setupElectrostaticSummationMethod( isError ); |
470 | ||
471 | if(isError){ | |
472 | sprintf( painCave.errMsg, | |
# | Line 522 | Line 523 | namespace oopse { | |
523 | int useElectrostatics = 0; | |
524 | //usePBC and useRF are from simParams | |
525 | int usePBC = simParams_->getPBC(); | |
525 | – | int useRF = simParams_->getUseRF(); |
526 | ||
527 | //loop over all of the atom types | |
528 | for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { | |
# | Line 584 | Line 584 | namespace oopse { | |
584 | ||
585 | temp = useFLARB; | |
586 | MPI_Allreduce(&temp, &useFLARB, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); | |
587 | – | |
588 | – | temp = useRF; |
589 | – | MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
587 | ||
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 | – | |
588 | #endif | |
589 | ||
590 | fInfo_.SIM_uses_PBC = usePBC; | |
# | Line 608 | Line 599 | namespace oopse { | |
599 | fInfo_.SIM_uses_EAM = useEAM; | |
600 | fInfo_.SIM_uses_Shapes = useShape; | |
601 | fInfo_.SIM_uses_FLARB = useFLARB; | |
611 | – | fInfo_.SIM_uses_RF = useRF; |
602 | ||
603 | if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) { | |
604 | ||
# | Line 868 | Line 858 | namespace oopse { | |
858 | } | |
859 | } | |
860 | notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp); | |
861 | + | // also send cutoff notification to electrostatics |
862 | + | setElectrostaticCutoffRadius(&rcut_); |
863 | } | |
864 | ||
865 | < | void SimInfo::setupCoulombicCorrection( int isError ) { |
865 | > | void SimInfo::setupElectrostaticSummationMethod( int isError ) { |
866 | ||
867 | int errorOut; | |
868 | < | int cc = NONE; |
868 | > | int esm = NONE; |
869 | double alphaVal; | |
870 | + | double dielectric; |
871 | ||
872 | errorOut = isError; | |
873 | + | alphaVal = simParams_->getDampingAlpha(); |
874 | + | dielectric = simParams_->getDielectric(); |
875 | ||
876 | < | if (simParams_->haveCoulombicCorrection()) { |
877 | < | std::string myCorrection = simParams_->getCoulombicCorrection(); |
878 | < | if (myCorrection == "NONE") { |
879 | < | cc = NONE; |
876 | > | if (simParams_->haveElectrostaticSummationMethod()) { |
877 | > | std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
878 | > | if (myMethod == "NONE") { |
879 | > | esm = NONE; |
880 | } else { | |
881 | < | if (myCorrection == "UNDAMPED_WOLF") { |
882 | < | cc = UNDAMPED_WOLF; |
881 | > | if (myMethod == "UNDAMPED_WOLF") { |
882 | > | esm = UNDAMPED_WOLF; |
883 | } else { | |
884 | < | if (myCorrection == "WOLF") { |
885 | < | cc = WOLF; |
884 | > | if (myMethod == "DAMPED_WOLF") { |
885 | > | esm = DAMPED_WOLF; |
886 | if (!simParams_->haveDampingAlpha()) { | |
887 | //throw error | |
888 | sprintf( painCave.errMsg, | |
889 | < | "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Wolf Coulombic Correction.", simParams_->getDampingAlpha()); |
889 | > | "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Damped Wolf Method.", alphaVal); |
890 | painCave.isFatal = 0; | |
891 | simError(); | |
892 | } | |
898 | – | alphaVal = simParams_->getDampingAlpha(); |
893 | } else { | |
894 | < | if (myCorrection == "REACTION_FIELD") { |
895 | < | cc = REACTION_FIELD; |
894 | > | if (myMethod == "REACTION_FIELD") { |
895 | > | esm = REACTION_FIELD; |
896 | } else { | |
897 | // throw error | |
898 | sprintf( painCave.errMsg, | |
899 | < | "SimInfo error: Unknown coulombicCorrection. (Input file specified %s .)\n\tcoulombicCorrection must be one of: \"none\", \"undamped_wolf\", \"wolf\", or \"reaction_field\".", myCorrection.c_str() ); |
899 | > | "SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"none\", \"undamped_wolf\", \"damped_wolf\", or \"reaction_field\".", myMethod.c_str() ); |
900 | painCave.isFatal = 1; | |
901 | simError(); | |
902 | } | |
# | Line 910 | Line 904 | namespace oopse { | |
904 | } | |
905 | } | |
906 | } | |
907 | < | initFortranFF( &fInfo_.SIM_uses_RF, &cc, &alphaVal, &errorOut ); |
907 | > | // let's pass some summation method variables to fortran |
908 | > | setElectrostaticSummationMethod( &esm ); |
909 | > | setDampedWolfAlpha( &alphaVal ); |
910 | > | setReactionFieldDielectric( &dielectric ); |
911 | > | initFortranFF( &esm, &errorOut ); |
912 | } | |
913 | ||
914 | void SimInfo::addProperty(GenericData* genData) { |
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