--- trunk/src/brains/SimInfo.cpp 2006/09/22 22:19:59 1050 +++ trunk/src/brains/SimInfo.cpp 2006/12/05 00:17:24 1095 @@ -59,6 +59,7 @@ #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" #include "UseTheForce/DarkSide/fSwitchingFunctionType.h" #include "UseTheForce/doForces_interface.h" +#include "UseTheForce/DarkSide/neighborLists_interface.h" #include "UseTheForce/DarkSide/electrostatic_interface.h" #include "UseTheForce/DarkSide/switcheroo_interface.h" #include "utils/MemoryUtils.hpp" @@ -67,6 +68,7 @@ #include "io/ForceFieldOptions.hpp" #include "UseTheForce/ForceField.hpp" + #ifdef IS_MPI #include "UseTheForce/mpiComponentPlan.h" #include "UseTheForce/DarkSide/simParallel_interface.h" @@ -669,13 +671,14 @@ namespace oopse { // set the useRF logical useRF = 0; useSF = 0; + useSP = 0; if (simParams_->haveElectrostaticSummationMethod()) { std::string myMethod = simParams_->getElectrostaticSummationMethod(); toUpper(myMethod); if (myMethod == "REACTION_FIELD"){ - useRF=1; + useRF = 1; } else if (myMethod == "SHIFTED_FORCE"){ useSF = 1; } else if (myMethod == "SHIFTED_POTENTIAL"){ @@ -867,6 +870,13 @@ namespace oopse { "succesfully sent the simulation information to fortran.\n"); MPIcheckPoint(); #endif // is_mpi + + // Setup number of neighbors in neighbor list if present + if (simParams_->haveNeighborListNeighbors()) { + setNeighbors(simParams_->getNeighborListNeighbors()); + } + + } @@ -1125,7 +1135,10 @@ namespace oopse { "\tA default value of %f (1/ang) will be used for the cutoff of\n\t%f (ang).\n", alphaVal, rcut_); painCave.isFatal = 0; simError(); + } else { + alphaVal = simParams_->getDampingAlpha(); } + } else { // throw error sprintf( painCave.errMsg,