# | Line 54 | Line 54 | |
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54 | #include "primitives/Molecule.hpp" | |
55 | #include "UseTheForce/fCutoffPolicy.h" | |
56 | #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" | |
57 | + | #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
58 | + | #include "UseTheForce/DarkSide/fSwitchingFunctionType.h" |
59 | #include "UseTheForce/doForces_interface.h" | |
60 | #include "UseTheForce/DarkSide/electrostatic_interface.h" | |
61 | #include "UseTheForce/notifyCutoffs_interface.h" | |
62 | + | #include "UseTheForce/DarkSide/switcheroo_interface.h" |
63 | #include "utils/MemoryUtils.hpp" | |
64 | #include "utils/simError.h" | |
65 | #include "selection/SelectionManager.hpp" | |
# | Line 471 | Line 474 | namespace oopse { | |
474 | int isError = 0; | |
475 | ||
476 | setupElectrostaticSummationMethod( isError ); | |
477 | + | setupSwitchingFunction(); |
478 | ||
479 | if(isError){ | |
480 | sprintf( painCave.errMsg, | |
# | Line 528 | Line 532 | namespace oopse { | |
532 | //usePBC and useRF are from simParams | |
533 | int usePBC = simParams_->getUsePeriodicBoundaryConditions(); | |
534 | int useRF; | |
535 | < | int useDW; |
535 | > | int useSF; |
536 | std::string myMethod; | |
537 | ||
538 | // set the useRF logical | |
539 | useRF = 0; | |
540 | < | useDW = 0; |
540 | > | useSF = 0; |
541 | ||
542 | ||
543 | if (simParams_->haveElectrostaticSummationMethod()) { | |
# | Line 542 | Line 546 | namespace oopse { | |
546 | if (myMethod == "REACTION_FIELD") { | |
547 | useRF=1; | |
548 | } else { | |
549 | < | if (myMethod == "DAMPED_WOLF") { |
550 | < | useDW = 1; |
549 | > | if (myMethod == "SHIFTED_FORCE") { |
550 | > | useSF = 1; |
551 | } | |
552 | } | |
553 | } | |
# | Line 612 | Line 616 | namespace oopse { | |
616 | temp = useRF; | |
617 | MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); | |
618 | ||
619 | < | temp = useDW; |
620 | < | MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
619 | > | temp = useSF; |
620 | > | MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
621 | ||
622 | #endif | |
623 | ||
# | Line 630 | Line 634 | namespace oopse { | |
634 | fInfo_.SIM_uses_Shapes = useShape; | |
635 | fInfo_.SIM_uses_FLARB = useFLARB; | |
636 | fInfo_.SIM_uses_RF = useRF; | |
637 | < | fInfo_.SIM_uses_DampedWolf = useDW; |
637 | > | fInfo_.SIM_uses_SF = useSF; |
638 | ||
639 | if( myMethod == "REACTION_FIELD") { | |
640 | ||
# | Line 906 | Line 910 | namespace oopse { | |
910 | ||
911 | int errorOut; | |
912 | int esm = NONE; | |
913 | + | int sm = UNDAMPED; |
914 | double alphaVal; | |
915 | double dielectric; | |
916 | ||
# | Line 919 | Line 924 | namespace oopse { | |
924 | if (myMethod == "NONE") { | |
925 | esm = NONE; | |
926 | } else { | |
927 | < | if (myMethod == "UNDAMPED_WOLF") { |
928 | < | esm = UNDAMPED_WOLF; |
927 | > | if (myMethod == "SWITCHING_FUNCTION") { |
928 | > | esm = SWITCHING_FUNCTION; |
929 | } else { | |
930 | < | if (myMethod == "DAMPED_WOLF") { |
931 | < | esm = DAMPED_WOLF; |
932 | < | if (!simParams_->haveDampingAlpha()) { |
933 | < | //throw error |
934 | < | sprintf( painCave.errMsg, |
930 | < | "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); |
931 | < | painCave.isFatal = 0; |
932 | < | simError(); |
933 | < | } |
934 | < | } else { |
935 | < | if (myMethod == "REACTION_FIELD") { |
936 | < | esm = REACTION_FIELD; |
930 | > | if (myMethod == "SHIFTED_POTENTIAL") { |
931 | > | esm = SHIFTED_POTENTIAL; |
932 | > | } else { |
933 | > | if (myMethod == "SHIFTED_FORCE") { |
934 | > | esm = SHIFTED_FORCE; |
935 | } else { | |
936 | < | // throw error |
937 | < | sprintf( painCave.errMsg, |
938 | < | "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() ); |
939 | < | painCave.isFatal = 1; |
940 | < | simError(); |
941 | < | } |
942 | < | } |
936 | > | if (myMethod == "REACTION_FIELD") { |
937 | > | esm = REACTION_FIELD; |
938 | > | } else { |
939 | > | // throw error |
940 | > | sprintf( painCave.errMsg, |
941 | > | "SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"none\", \"shifted_potential\", \"shifted_force\", or \"reaction_field\".", myMethod.c_str() ); |
942 | > | painCave.isFatal = 1; |
943 | > | simError(); |
944 | > | } |
945 | > | } |
946 | > | } |
947 | } | |
948 | } | |
949 | } | |
950 | + | |
951 | + | if (simParams_->haveElectrostaticScreeningMethod()) { |
952 | + | std::string myScreen = simParams_->getElectrostaticScreeningMethod(); |
953 | + | toUpper(myScreen); |
954 | + | if (myScreen == "UNDAMPED") { |
955 | + | sm = UNDAMPED; |
956 | + | } else { |
957 | + | if (myScreen == "DAMPED") { |
958 | + | sm = DAMPED; |
959 | + | if (!simParams_->haveDampingAlpha()) { |
960 | + | //throw error |
961 | + | sprintf( painCave.errMsg, |
962 | + | "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used.", alphaVal); |
963 | + | painCave.isFatal = 0; |
964 | + | simError(); |
965 | + | } |
966 | + | } else { |
967 | + | // throw error |
968 | + | sprintf( painCave.errMsg, |
969 | + | "SimInfo error: Unknown electrostaticScreeningMethod. (Input file specified %s .)\n\telectrostaticScreeningMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() ); |
970 | + | painCave.isFatal = 1; |
971 | + | simError(); |
972 | + | } |
973 | + | } |
974 | + | } |
975 | + | |
976 | // let's pass some summation method variables to fortran | |
977 | setElectrostaticSummationMethod( &esm ); | |
978 | < | setDampedWolfAlpha( &alphaVal ); |
978 | > | setScreeningMethod( &sm ); |
979 | > | setDampingAlpha( &alphaVal ); |
980 | setReactionFieldDielectric( &dielectric ); | |
981 | initFortranFF( &esm, &errorOut ); | |
982 | } | |
983 | ||
984 | + | void SimInfo::setupSwitchingFunction() { |
985 | + | int ft = CUBIC; |
986 | + | |
987 | + | if (simParams_->haveSwitchingFunctionType()) { |
988 | + | std::string funcType = simParams_->getSwitchingFunctionType(); |
989 | + | toUpper(funcType); |
990 | + | if (funcType == "CUBIC") { |
991 | + | ft = CUBIC; |
992 | + | } else { |
993 | + | if (funcType == "FIFTH_ORDER_POLYNOMIAL") { |
994 | + | ft = FIFTH_ORDER_POLY; |
995 | + | } else { |
996 | + | // throw error |
997 | + | sprintf( painCave.errMsg, |
998 | + | "SimInfo error: Unknown switchingFunctionType. (Input file specified %s .)\n\tswitchingFunctionType must be one of: \"cubic\" or \"fifth_order_polynomial\".", funcType.c_str() ); |
999 | + | painCave.isFatal = 1; |
1000 | + | simError(); |
1001 | + | } |
1002 | + | } |
1003 | + | } |
1004 | + | |
1005 | + | // send switching function notification to switcheroo |
1006 | + | setFunctionType(&ft); |
1007 | + | |
1008 | + | } |
1009 | + | |
1010 | void SimInfo::addProperty(GenericData* genData) { | |
1011 | properties_.addProperty(genData); | |
1012 | } |
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