DisplacementDoFTraits.cc

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#include "casm/basis_set/DisplacementDoFTraits.hh"
 
#include "casm/basis_set/Adapter.hh"
#include "casm/basis_set/DoFSet.hh"
#include "casm/basis_set/FunctionVisitor.hh"
#include "casm/clex/ClexBasis.hh"
#include "casm/clex/Configuration.hh"
#include "casm/clex/NeighborList.hh"
#include "casm/clusterography/ClusterOrbits_impl.hh"
#include "casm/clusterography/ClusterSymCompare_impl.hh"
#include "casm/clusterography/IntegralCluster.hh"
#include "casm/crystallography/Adapter.hh"
#include "casm/crystallography/DoFSet.hh"
#include "casm/crystallography/SimpleStructure.hh"
#include "casm/crystallography/Structure.hh"
#include "casm/crystallography/SymType.hh"
#include "casm/symmetry/Orbit_impl.hh"
 
namespace CASM {
namespace DoF_impl {
DoFType::Traits *DisplacementDoFTraits::_clone() const {
  return new DisplacementDoFTraits(*this);
}
 
std::vector<BasisSet> DisplacementDoFTraits::construct_site_bases(
    Structure const &_prim,
    std::vector<Orbit<PrimPeriodicSymCompare<IntegralCluster> > > &_asym_unit,
    BasisFunctionSpecs const &_basis_function_specs) const {
  std::vector<BasisSet> result(_prim.basis().size());
 
  // std::cout << "Using " << func_type << " site basis functions." << std::endl
  // << std::endl;
 
  for (Index b = 0; b < _prim.basis().size(); b++) {
    if (!_prim.basis()[b].has_dof(name())) continue;
 
    CASM::DoFSet adapted_dofset =
        adapter::Adapter<CASM::DoFSet, xtal::SiteDoFSet>()(
            _prim.basis()[b].dof(name()),
            _prim.site_dof_symrep_IDs()[b].at(name()), b);
    result[b].set_variable_basis(adapted_dofset);
    // std::cout << "+:+:+:+Created variable set for site " << b << ", size " <<
    // result[b].size() << "\n";
  }
  return result;
}
 
//  Apply DoF values for this DoF to _struc
void DisplacementDoFTraits::apply_dof(ConfigDoF const &_dof,
                                      BasicStructure const &_reference,
                                      SimpleStructure &_struc) const {
  _struc.mol_info.coords += _dof.local_dof(name()).standard_values();
  // Any considerations here for Selective Dynamics?
}
 
}  // namespace DoF_impl
 
namespace DoFType {
DoF_impl::DisplacementDoFTraits displacement() {
  return DoF_impl::DisplacementDoFTraits();
}
}  // namespace DoFType
 
}  // namespace CASM