--- trunk/src/brains/ForceManager.cpp 2005/04/15 22:04:00 507 +++ trunk/src/brains/ForceManager.cpp 2005/10/12 21:57:16 664 @@ -50,6 +50,8 @@ #include "brains/ForceManager.hpp" #include "primitives/Molecule.hpp" #include "UseTheForce/doForces_interface.h" +#define __C +#include "UseTheForce/DarkSide/fInteractionMap.h" #include "utils/simError.h" namespace oopse { @@ -163,9 +165,9 @@ namespace oopse { CutoffGroup* cg; Vector3d com; std::vector rcGroup; - - if(info_->getNCutoffGroups() > 0){ + if(info_->getNCutoffGroups() > 0){ + for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { for(cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) { cg->getCOM(com); @@ -180,12 +182,20 @@ namespace oopse { } //initialize data before passing to fortran - double longRangePotential = 0.0; + double longRangePotential[LR_POT_TYPES]; + double lrPot = 0.0; + Mat3x3d tau; short int passedCalcPot = needPotential; short int passedCalcStress = needStress; int isError = 0; + for (int i=0; istatData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential; + curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot; + // curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential; curSnapshot->statData.setTau(tau); }