| 59 |
|
#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
| 60 |
|
#include "UseTheForce/DarkSide/fSwitchingFunctionType.h" |
| 61 |
|
#include "UseTheForce/doForces_interface.h" |
| 62 |
+ |
#include "UseTheForce/DarkSide/neighborLists_interface.h" |
| 63 |
|
#include "UseTheForce/DarkSide/electrostatic_interface.h" |
| 64 |
|
#include "UseTheForce/DarkSide/switcheroo_interface.h" |
| 65 |
|
#include "utils/MemoryUtils.hpp" |
| 68 |
|
#include "io/ForceFieldOptions.hpp" |
| 69 |
|
#include "UseTheForce/ForceField.hpp" |
| 70 |
|
|
| 71 |
+ |
|
| 72 |
|
#ifdef IS_MPI |
| 73 |
|
#include "UseTheForce/mpiComponentPlan.h" |
| 74 |
|
#include "UseTheForce/DarkSide/simParallel_interface.h" |
| 671 |
|
// set the useRF logical |
| 672 |
|
useRF = 0; |
| 673 |
|
useSF = 0; |
| 674 |
+ |
useSP = 0; |
| 675 |
|
|
| 676 |
|
|
| 677 |
|
if (simParams_->haveElectrostaticSummationMethod()) { |
| 678 |
|
std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
| 679 |
|
toUpper(myMethod); |
| 680 |
|
if (myMethod == "REACTION_FIELD"){ |
| 681 |
< |
useRF=1; |
| 681 |
> |
useRF = 1; |
| 682 |
|
} else if (myMethod == "SHIFTED_FORCE"){ |
| 683 |
|
useSF = 1; |
| 684 |
|
} else if (myMethod == "SHIFTED_POTENTIAL"){ |
| 870 |
|
"succesfully sent the simulation information to fortran.\n"); |
| 871 |
|
MPIcheckPoint(); |
| 872 |
|
#endif // is_mpi |
| 873 |
+ |
|
| 874 |
+ |
// Setup number of neighbors in neighbor list if present |
| 875 |
+ |
if (simParams_->haveNeighborListNeighbors()) { |
| 876 |
+ |
setNeighbors(simParams_->getNeighborListNeighbors()); |
| 877 |
+ |
} |
| 878 |
+ |
|
| 879 |
+ |
|
| 880 |
|
} |
| 881 |
|
|
| 882 |
|
|
| 1135 |
|
"\tA default value of %f (1/ang) will be used for the cutoff of\n\t%f (ang).\n", alphaVal, rcut_); |
| 1136 |
|
painCave.isFatal = 0; |
| 1137 |
|
simError(); |
| 1138 |
+ |
} else { |
| 1139 |
+ |
alphaVal = simParams_->getDampingAlpha(); |
| 1140 |
|
} |
| 1141 |
+ |
|
| 1142 |
|
} else { |
| 1143 |
|
// throw error |
| 1144 |
|
sprintf( painCave.errMsg, |
