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#include "UseTheForce/fCutoffPolicy.h" |
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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
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#include "UseTheForce/DarkSide/fSwitchingFunctionType.h" |
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#include "UseTheForce/doForces_interface.h" |
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#include "UseTheForce/DarkSide/electrostatic_interface.h" |
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#include "UseTheForce/notifyCutoffs_interface.h" |
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#include "UseTheForce/DarkSide/switcheroo_interface.h" |
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#include "utils/MemoryUtils.hpp" |
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#include "utils/simError.h" |
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#include "selection/SelectionManager.hpp" |
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int isError = 0; |
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|
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setupElectrostaticSummationMethod( isError ); |
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setupSwitchingFunction(); |
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|
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if(isError){ |
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sprintf( painCave.errMsg, |
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int useLennardJones = 0; |
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int useElectrostatic = 0; |
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int useEAM = 0; |
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int useSC = 0; |
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int useCharge = 0; |
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int useDirectional = 0; |
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int useDipole = 0; |
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//usePBC and useRF are from simParams |
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int usePBC = simParams_->getUsePeriodicBoundaryConditions(); |
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int useRF; |
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< |
int useDW; |
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> |
int useSF; |
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std::string myMethod; |
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|
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// set the useRF logical |
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useRF = 0; |
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< |
useDW = 0; |
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> |
useSF = 0; |
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|
| 543 |
|
|
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if (simParams_->haveElectrostaticSummationMethod()) { |
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if (myMethod == "REACTION_FIELD") { |
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useRF=1; |
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} else { |
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< |
if (myMethod == "SHIFTED_POTENTIAL") { |
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< |
useDW = 1; |
| 550 |
> |
if (myMethod == "SHIFTED_FORCE") { |
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> |
useSF = 1; |
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} |
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} |
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} |
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useLennardJones |= (*i)->isLennardJones(); |
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useElectrostatic |= (*i)->isElectrostatic(); |
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useEAM |= (*i)->isEAM(); |
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useSC |= (*i)->isSC(); |
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useCharge |= (*i)->isCharge(); |
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useDirectional |= (*i)->isDirectional(); |
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useDipole |= (*i)->isDipole(); |
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temp = useEAM; |
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MPI_Allreduce(&temp, &useEAM, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
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|
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+ |
temp = useSC; |
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MPI_Allreduce(&temp, &useSC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
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|
| 615 |
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temp = useShape; |
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MPI_Allreduce(&temp, &useShape, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 617 |
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|
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temp = useRF; |
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MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
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|
| 624 |
< |
temp = useDW; |
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< |
MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 624 |
> |
temp = useSF; |
| 625 |
> |
MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
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|
| 627 |
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#endif |
| 628 |
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|
| 636 |
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fInfo_.SIM_uses_StickyPower = useStickyPower; |
| 637 |
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fInfo_.SIM_uses_GayBerne = useGayBerne; |
| 638 |
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fInfo_.SIM_uses_EAM = useEAM; |
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fInfo_.SIM_uses_SC = useSC; |
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fInfo_.SIM_uses_Shapes = useShape; |
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fInfo_.SIM_uses_FLARB = useFLARB; |
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fInfo_.SIM_uses_RF = useRF; |
| 643 |
< |
fInfo_.SIM_uses_DampedWolf = useDW; |
| 643 |
> |
fInfo_.SIM_uses_SF = useSF; |
| 644 |
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|
| 645 |
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if( myMethod == "REACTION_FIELD") { |
| 646 |
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|
| 987 |
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initFortranFF( &esm, &errorOut ); |
| 988 |
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} |
| 989 |
|
|
| 990 |
+ |
void SimInfo::setupSwitchingFunction() { |
| 991 |
+ |
int ft = CUBIC; |
| 992 |
+ |
|
| 993 |
+ |
if (simParams_->haveSwitchingFunctionType()) { |
| 994 |
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std::string funcType = simParams_->getSwitchingFunctionType(); |
| 995 |
+ |
toUpper(funcType); |
| 996 |
+ |
if (funcType == "CUBIC") { |
| 997 |
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ft = CUBIC; |
| 998 |
+ |
} else { |
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+ |
if (funcType == "FIFTH_ORDER_POLYNOMIAL") { |
| 1000 |
+ |
ft = FIFTH_ORDER_POLY; |
| 1001 |
+ |
} else { |
| 1002 |
+ |
// throw error |
| 1003 |
+ |
sprintf( painCave.errMsg, |
| 1004 |
+ |
"SimInfo error: Unknown switchingFunctionType. (Input file specified %s .)\n\tswitchingFunctionType must be one of: \"cubic\" or \"fifth_order_polynomial\".", funcType.c_str() ); |
| 1005 |
+ |
painCave.isFatal = 1; |
| 1006 |
+ |
simError(); |
| 1007 |
+ |
} |
| 1008 |
+ |
} |
| 1009 |
+ |
} |
| 1010 |
+ |
|
| 1011 |
+ |
// send switching function notification to switcheroo |
| 1012 |
+ |
setFunctionType(&ft); |
| 1013 |
+ |
|
| 1014 |
+ |
} |
| 1015 |
+ |
|
| 1016 |
|
void SimInfo::addProperty(GenericData* genData) { |
| 1017 |
|
properties_.addProperty(genData); |
| 1018 |
|
} |
