SupercellClusterOrbits_impl.hh

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#ifndef CASM_SupercellClusterOrbits_impl
#define CASM_SupercellClusterOrbits_impl
 
#include "casm/clusterography/SupercellClusterOrbits.hh"
#include "casm/symmetry/PermuteIterator.hh"
 
namespace CASM {
 
template <typename PermuteIteratorIt>
std::vector<Permutation> make_inverse_permutations(PermuteIteratorIt begin,
                                                   PermuteIteratorIt end) {
  std::vector<Permutation> inverse_permutations;
  for (auto permute_it = begin; permute_it != end; ++permute_it) {
    inverse_permutations.push_back(permute_it->combined_permute().inverse());
  }
  return inverse_permutations;
}
 
template <typename InversePermutationIterator>
std::set<Index> make_canonical_cluster_site_indices(
    InversePermutationIterator inverse_permutations_begin,
    InversePermutationIterator inverse_permutations_end,
    std::set<Index> const &cluster_site_indices) {
  auto max = cluster_site_indices;
  auto ipermute_it = inverse_permutations_begin;
  for (; ipermute_it != inverse_permutations_end; ++ipermute_it) {
    auto test =
        permute_cluster_site_indices(*ipermute_it, cluster_site_indices);
    if (test > max) {
      max = test;
    }
  }
  return max;
}
 
template <typename InversePermutationIterator, typename ElementIterator>
std::set<std::set<Index>, ClusterSiteIndicesCompare>
make_orbit_generators_under_periodic_boundary_conditions(
    SupercellSymInfo const &sym_info,
    InversePermutationIterator inverse_permutations_begin,
    InversePermutationIterator inverse_permutations_end,
    ElementIterator element_begin, ElementIterator element_end) {
  // Using set::set<Index> for cluster site indices:
  // - removes duplicate sites / clusters that may occur due to periodic
  // boundary conditions
  // - site indices transform via inverse permutations
  // - sorts cluster site indices for easy comparison to find the canonical
  // cluster site indices
  std::set<std::set<Index>, ClusterSiteIndicesCompare> orbit_generators;
  for (auto it = element_begin; it != element_end; ++it) {
    auto element = make_cluster_site_indices(*it, sym_info);
    auto canonical_element = make_canonical_cluster_site_indices(
        inverse_permutations_begin, inverse_permutations_end, element);
    orbit_generators.insert(canonical_element);
  }
 
  return orbit_generators;
}
 
}  // namespace CASM
 
#endif