| 54 |
|
#include "primitives/Molecule.hpp" |
| 55 |
|
#include "UseTheForce/fCutoffPolicy.h" |
| 56 |
|
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
| 57 |
< |
#include "UseTheForce/DarkSide/fScreeningMethod.h" |
| 57 |
> |
#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
| 58 |
|
#include "UseTheForce/doForces_interface.h" |
| 59 |
|
#include "UseTheForce/DarkSide/electrostatic_interface.h" |
| 60 |
|
#include "UseTheForce/notifyCutoffs_interface.h" |
| 529 |
|
//usePBC and useRF are from simParams |
| 530 |
|
int usePBC = simParams_->getUsePeriodicBoundaryConditions(); |
| 531 |
|
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 |
|
if (myMethod == "REACTION_FIELD") { |
| 544 |
|
useRF=1; |
| 545 |
|
} 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 ); |
