--- trunk/src/brains/SimInfo.cpp 2008/09/10 18:11:32 1287 +++ trunk/src/brains/SimInfo.cpp 2009/10/23 18:41:09 1386 @@ -446,7 +446,7 @@ namespace oopse { b = torsion->getAtomB()->getGlobalIndex(); c = torsion->getAtomC()->getGlobalIndex(); d = torsion->getAtomD()->getGlobalIndex(); - + if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) { oneTwoInteractions_.addPair(a, b); oneTwoInteractions_.addPair(b, c); @@ -763,6 +763,7 @@ namespace oopse { useRF = 0; useSF = 0; useSP = 0; + useBoxDipole = 0; if (simParams_->haveElectrostaticSummationMethod()) { @@ -949,15 +950,6 @@ namespace oopse { nOneTwo = oneTwoInteractions_.getSize(); nOneThree = oneThreeInteractions_.getSize(); nOneFour = oneFourInteractions_.getSize(); - - std::cerr << "exculdes:\n"; - std::cerr << excludedInteractions_; - std::cerr << "\noneTwo:\n"; - std::cerr << oneTwoInteractions_; - std::cerr << "\noneThree:\n"; - std::cerr << oneThreeInteractions_; - std::cerr << "\noneFour:\n"; - std::cerr << oneFourInteractions_; int* excludeList = excludedInteractions_.getPairList(); int* oneTwoList = oneTwoInteractions_.getPairList(); @@ -1061,8 +1053,8 @@ namespace oopse { int cp = TRADITIONAL_CUTOFF_POLICY; // Set to traditional by default // Set LJ shifting bools to false - ljsp_ = false; - ljsf_ = false; + ljsp_ = 0; + ljsf_ = 0; std::string myPolicy; if (forceFieldOptions_.haveCutoffPolicy()){ @@ -1133,11 +1125,12 @@ namespace oopse { toUpper(myMethod); if (myMethod == "SHIFTED_POTENTIAL") { - ljsp_ = true; + ljsp_ = 1; } else if (myMethod == "SHIFTED_FORCE") { - ljsf_ = true; + ljsf_ = 1; } } + notifyFortranCutoffs(&rcut_, &rsw_, &ljsp_, &ljsf_); } else { @@ -1159,9 +1152,9 @@ namespace oopse { // For the time being, we're tethering the LJ shifted behavior to the // electrostaticSummationMethod keyword options if (myMethod == "SHIFTED_POTENTIAL") { - ljsp_ = true; + ljsp_ = 1; } else if (myMethod == "SHIFTED_FORCE") { - ljsf_ = true; + ljsf_ = 1; } if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") { if (simParams_->haveSwitchingRadius()){