--- trunk/src/applications/hydrodynamics/BeadModel.cpp 2006/04/25 02:06:12 944 +++ trunk/src/applications/hydrodynamics/BeadModel.cpp 2006/04/25 13:35:42 946 @@ -97,26 +97,23 @@ namespace oopse { simError(); } } - } else if (atomType->isEAM()) { - GenericData* data = atomType->getPropertyByName("EAM"); - if (data != NULL) { - EAMParamGenericData* eamData = dynamic_cast(data); - if (eamData != NULL) { - EAMParam eamParam = eamData->getData(); - BeadParam currBead; - currBead.atomName = atom->getType(); - currBead.pos = atom->getPos(); - currBead.radius = eamParam.rcut; - beads.push_back(currBead); - } else { - sprintf( painCave.errMsg, - "Can not cast GenericData to EAMParam\n"); - painCave.severity = OOPSE_ERROR; - painCave.isFatal = 1; - simError(); - } + } else { + int obanum = etab.GetAtomicNum((atom->getType()).c_str()); + if (obanum != 0) { + BeadParam currBead; + currBead.atomName = atom->getType(); + currBead.pos = atom->getPos(); + currBead.radius = etab.GetVdwRad(obanum); + std::cout << "using rvdw = " << currBead.radius << " for atomic number " << obanum << "\n"; + beads.push_back(currBead); + } else { + sprintf( painCave.errMsg, + "Could not find atom type in default element.txt\n"); + painCave.severity = OOPSE_ERROR; + painCave.isFatal = 1; + simError(); } - return true; - } + } + return true; } }