--- trunk/src/brains/SimInfo.cpp 2006/10/18 21:58:48 1078 +++ 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" @@ -868,6 +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()); + } + + } @@ -1126,7 +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,