--- trunk/src/brains/SimInfo.cpp 2005/02/04 22:44:15 292 +++ trunk/src/brains/SimInfo.cpp 2005/02/13 20:05:42 326 @@ -56,6 +56,7 @@ #include "UseTheForce/notifyCutoffs_interface.h" #include "utils/MemoryUtils.hpp" #include "utils/simError.h" +#include "selection/SelectionManager.hpp" #ifdef IS_MPI #include "UseTheForce/mpiComponentPlan.h" @@ -138,7 +139,7 @@ SimInfo::SimInfo(std::vectorselectAll(); } @@ -753,9 +754,7 @@ double SimInfo::calcMaxCutoffRadius() { return maxCutoffRadius; } -void SimInfo::setupCutoff() { - double rcut_; //cutoff radius - double rsw_; //switching radius +void SimInfo::getCutoff(double& rcut, double& rsw) { if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) { @@ -801,7 +800,10 @@ void SimInfo::setupCutoff() { } } - +} + +void SimInfo::setupCutoff() { + getCutoff(rcut_, rsw_); double rnblist = rcut_ + 1; // skin of neighbor list //Pass these cutoff radius etc. to fortran. This function should be called once and only once