--- branches/development/src/nonbonded/InteractionManager.cpp 2011/04/30 02:54:02 1554 +++ branches/development/src/nonbonded/InteractionManager.cpp 2011/05/27 16:45:44 1571 @@ -49,8 +49,6 @@ namespace OpenMD { RealType InteractionManager::rCut_ = 0.0; RealType InteractionManager::rSwitch_ = 0.0; - RealType InteractionManager::skinThickness_ = 0.0; - RealType InteractionManager::listRadius_ = 0.0; CutoffMethod InteractionManager::cutoffMethod_ = SHIFTED_FORCE; SwitchingFunctionType InteractionManager::sft_ = cubic; RealType InteractionManager::vdwScale_[4] = {1.0, 0.0, 0.0, 0.0}; @@ -305,12 +303,10 @@ namespace OpenMD { setupCutoffs(); setupSwitching(); - setupNeighborlists(); //int ljsp = cutoffMethod_ == SHIFTED_POTENTIAL ? 1 : 0; //int ljsf = cutoffMethod_ == SHIFTED_FORCE ? 1 : 0; //notifyFortranCutoffs(&rCut_, &rSwitch_, &ljsp, &ljsf); - //notifyFortranSkinThickness(&skinThickness_); initialized_ = true; } @@ -458,41 +454,14 @@ namespace OpenMD { switcher_->setSwitch(rSwitch_, rCut_); } - /** - * setupNeighborlists - * - * If the skinThickness was explicitly set, use that value (but check it) - * If the skinThickness was not explicitly set: use 1.0 angstroms - */ - void InteractionManager::setupNeighborlists() { - - Globals* simParams_ = info_->getSimParams(); - - if (simParams_->haveSkinThickness()) { - skinThickness_ = simParams_->getSkinThickness(); - } else { - skinThickness_ = 1.0; - sprintf(painCave.errMsg, - "InteractionManager::setupNeighborlists: No value was set for the skinThickness.\n" - "\tOpenMD will use a default value of %f Angstroms\n" - "\tfor this simulation\n", skinThickness_); - painCave.severity = OPENMD_INFO; - painCave.isFatal = 0; - simError(); - } - - listRadius_ = rCut_ + skinThickness_; - } - - void InteractionManager::doPrePair(InteractionData idat){ if (!initialized_) initialize(); set::iterator it; - for (it = interactions_[ *(idat.atypes) ].begin(); - it != interactions_[ *(idat.atypes) ].end(); ++it){ + for (it = interactions_[ idat.atypes ].begin(); + it != interactions_[ idat.atypes ].end(); ++it){ if ((*it)->getFamily() == METALLIC_FAMILY) { dynamic_cast(*it)->calcDensity(idat); } @@ -523,8 +492,8 @@ namespace OpenMD { set::iterator it; - for (it = interactions_[ *(idat.atypes) ].begin(); - it != interactions_[ *(idat.atypes) ].end(); ++it) + for (it = interactions_[ idat.atypes ].begin(); + it != interactions_[ idat.atypes ].end(); ++it) (*it)->calcForce(idat); return; @@ -536,8 +505,8 @@ namespace OpenMD { set::iterator it; - for (it = interactions_[ *(idat.atypes) ].begin(); - it != interactions_[ *(idat.atypes) ].end(); ++it){ + for (it = interactions_[ idat.atypes ].begin(); + it != interactions_[ idat.atypes ].end(); ++it){ if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) { dynamic_cast(*it)->calcSkipCorrection(idat); }