ScelEnum.cc

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#include "casm/clex/ScelEnum.hh"
 
#include "casm/casm_io/container/json_io.hh"
#include "casm/crystallography/CanonicalForm.hh"
#include "casm/crystallography/Structure.hh"
#include "casm/crystallography/SuperlatticeEnumerator.hh"
#include "casm/crystallography/SymType.hh"
 
namespace CASM {
 
template <>
bool is_guaranteed_for_database_insert(ScelEnumByProps const &enumerator) {
  return true;
}
 
ScelEnumByProps::ScelEnumByProps(
    std::shared_ptr<const Structure> const &shared_prim,
    const xtal::ScelEnumProps &enum_props)
    : m_shared_prim(shared_prim) {
  auto const &pg = m_shared_prim->point_group();
  m_lattice_enum.reset(new xtal::SuperlatticeEnumerator(
      pg.begin(), pg.end(), m_shared_prim->lattice(), enum_props));
 
  m_lat_it = m_lattice_enum->begin();
  m_lat_end = m_lattice_enum->end();
 
  if (m_lat_it != m_lat_end) {
    double xtal_tol = m_shared_prim->lattice().tol();
    Lattice canonical_lattice =
        xtal::canonical::equivalent(*m_lat_it, pg, xtal_tol);
    m_current =
        notstd::make_unique<Supercell>(m_shared_prim, canonical_lattice);
    this->_initialize(&(*m_current));
  } else {
    this->_invalidate();
  }
}
 
std::string ScelEnumByProps::name() const {
  return ScelEnumByProps::enumerator_name;
}
 
const std::string ScelEnumByProps::enumerator_name = "ScelEnumByProps";
 
void ScelEnumByProps::increment() {
  ++m_lat_it;
 
  if (m_lat_it != m_lat_end) {
    double xtal_tol = m_shared_prim->lattice().tol();
    auto const &pg = m_shared_prim->point_group();
    Lattice canonical_lattice =
        xtal::canonical::equivalent(*m_lat_it, pg, xtal_tol);
    m_current =
        notstd::make_unique<Supercell>(m_shared_prim, canonical_lattice);
    this->_initialize(&(*m_current));
    this->_increment_step();
  } else {
    this->_invalidate();
  }
}
 
}  // namespace CASM