SupercellClusterOrbits.cc

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#include "casm/clusterography/SupercellClusterOrbits.hh"
 
#include "casm/clusterography/IntegralCluster.hh"
#include "casm/container/Permutation.hh"
#include "casm/symmetry/PermuteIterator.hh"
#include "casm/symmetry/SupercellSymInfo.hh"
 
namespace CASM {
 
// Note:
//     On their own `make_cluster_site_indices` and `make_cluster` only require
//     `xtal::UnitCellCoordIndexConverter`, and not `SupercellSymInfo`. However,
//     in this context they are always going to be used with `SupercellSymInfo`
//     present to provide the permute group.
 
std::set<Index> make_cluster_site_indices(IntegralCluster const &cluster,
                                          SupercellSymInfo const &sym_info) {
  std::set<Index> cluster_site_indices;
  for (xtal::UnitCellCoord const &uccoord : cluster) {
    cluster_site_indices.insert(
        sym_info.unitcellcoord_index_converter()(uccoord));
  }
  return cluster_site_indices;
}
 
IntegralCluster make_cluster(std::set<Index> const &cluster_site_indices,
                             Structure const &prim,
                             SupercellSymInfo const &sym_info) {
  IntegralCluster cluster{prim};
  for (Index site_index : cluster_site_indices) {
    cluster.elements().push_back(
        sym_info.unitcellcoord_index_converter()(site_index));
  }
  return cluster;
}
 
std::set<Index> permute_cluster_site_indices(
    Permutation const &inverse_permute,
    std::set<Index> const &cluster_site_indices) {
  std::set<Index> cluster_site_indices_after;
  for (Index site_index : cluster_site_indices) {
    cluster_site_indices_after.insert(inverse_permute[site_index]);
  }
  return cluster_site_indices_after;
}
 
bool ClusterSiteIndicesCompare::operator()(std::set<Index> const &LHS,
                                           std::set<Index> const &RHS) const {
  if (LHS.size() < RHS.size()) {
    return true;
  }
  if (LHS.size() > RHS.size()) {
    return false;
  }
  return LHS < RHS;
}
 
}  // namespace CASM