54 |
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#include "primitives/Molecule.hpp" |
55 |
|
#include "UseTheForce/fCutoffPolicy.h" |
56 |
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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
57 |
< |
#include "UseTheForce/DarkSide/fScreeningMethod.h" |
57 |
> |
#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
58 |
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#include "UseTheForce/doForces_interface.h" |
59 |
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#include "UseTheForce/DarkSide/electrostatic_interface.h" |
60 |
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#include "UseTheForce/notifyCutoffs_interface.h" |
529 |
|
//usePBC and useRF are from simParams |
530 |
|
int usePBC = simParams_->getUsePeriodicBoundaryConditions(); |
531 |
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int useRF; |
532 |
< |
int useDW; |
532 |
> |
int useSF; |
533 |
|
std::string myMethod; |
534 |
|
|
535 |
|
// set the useRF logical |
536 |
|
useRF = 0; |
537 |
< |
useDW = 0; |
537 |
> |
useSF = 0; |
538 |
|
|
539 |
|
|
540 |
|
if (simParams_->haveElectrostaticSummationMethod()) { |
543 |
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if (myMethod == "REACTION_FIELD") { |
544 |
|
useRF=1; |
545 |
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} else { |
546 |
< |
if (myMethod == "SHIFTED_POTENTIAL") { |
547 |
< |
useDW = 1; |
546 |
> |
if (myMethod == "SHIFTED_FORCE") { |
547 |
> |
useSF = 1; |
548 |
|
} |
549 |
|
} |
550 |
|
} |
613 |
|
temp = useRF; |
614 |
|
MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
615 |
|
|
616 |
< |
temp = useDW; |
617 |
< |
MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
616 |
> |
temp = useSF; |
617 |
> |
MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
618 |
|
|
619 |
|
#endif |
620 |
|
|
631 |
|
fInfo_.SIM_uses_Shapes = useShape; |
632 |
|
fInfo_.SIM_uses_FLARB = useFLARB; |
633 |
|
fInfo_.SIM_uses_RF = useRF; |
634 |
< |
fInfo_.SIM_uses_DampedWolf = useDW; |
634 |
> |
fInfo_.SIM_uses_SF = useSF; |
635 |
|
|
636 |
|
if( myMethod == "REACTION_FIELD") { |
637 |
|
|
945 |
|
} |
946 |
|
} |
947 |
|
|
948 |
< |
if (simParams_->haveScreeningMethod()) { |
949 |
< |
std::string myScreen = simParams_->getScreeningMethod(); |
948 |
> |
if (simParams_->haveElectrostaticScreeningMethod()) { |
949 |
> |
std::string myScreen = simParams_->getElectrostaticScreeningMethod(); |
950 |
|
toUpper(myScreen); |
951 |
|
if (myScreen == "UNDAMPED") { |
952 |
|
sm = UNDAMPED; |
958 |
|
sprintf( painCave.errMsg, |
959 |
|
"SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used.", alphaVal); |
960 |
|
painCave.isFatal = 0; |
961 |
– |
simError(); |
962 |
– |
} else { |
963 |
– |
// throw error |
964 |
– |
sprintf( painCave.errMsg, |
965 |
– |
"SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() ); |
966 |
– |
painCave.isFatal = 1; |
961 |
|
simError(); |
962 |
|
} |
963 |
+ |
} else { |
964 |
+ |
// throw error |
965 |
+ |
sprintf( painCave.errMsg, |
966 |
+ |
"SimInfo error: Unknown electrostaticScreeningMethod. (Input file specified %s .)\n\telectrostaticScreeningMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() ); |
967 |
+ |
painCave.isFatal = 1; |
968 |
+ |
simError(); |
969 |
|
} |
970 |
|
} |
971 |
|
} |
972 |
+ |
|
973 |
|
// let's pass some summation method variables to fortran |
974 |
|
setElectrostaticSummationMethod( &esm ); |
975 |
|
setScreeningMethod( &sm ); |