MonteCarloEnum_impl.hh

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#ifndef CASM_MonteCarloEnum_impl
#define CASM_MonteCarloEnum_impl
 
#include "casm/app/ProjectSettings.hh"
#include "casm/app/QueryHandler.hh"
#include "casm/clex/ConfigIO.hh"
#include "casm/clex/PrimClex.hh"
#include "casm/monte_carlo/MonteCarloEnum.hh"
 
namespace CASM {
namespace Monte {
 
template <typename MonteTypeSettings, typename MonteCarloType>
MonteCarloEnum::MonteCarloEnum(const PrimClex &primclex,
                               const MonteTypeSettings &set, Log &log,
                               MonteCarloType &mc)
    : m_primclex(primclex),
      m_log(log),
      m_sample_mode(set.enumeration_sample_mode()),
      m_debug(set.debug()),
      m_check_args(set.enumeration_check_args()),
      m_metric_args(set.enumeration_metric_args()),
      m_check_existence(set.enumeration_check_existence()),
      m_insert_canonical(set.enumeration_insert_canonical()),
      m_dict(primclex.settings().query_handler<Configuration>().dict()) {
  m_dict.insert(ConfigIO::GenericConfigFormatter<double>(
      "potential_energy", "potential_energy",
      [&](const Configuration &config) { return mc.potential_energy(config); },
      [&](const Configuration &config) { return true; }));
 
  m_dict.insert(ConfigIO::GenericConfigFormatter<bool>(
      "is_new", "is_new",
      [&](const Configuration &config) { return m_data[config.name()].first; },
      [&](const Configuration &config) {
        return m_data.find(config.name()) != m_data.end();
      }));
 
  m_dict.insert(ConfigIO::GenericConfigFormatter<double>(
      "score", "score",
      [&](const Configuration &config) { return m_data[config.name()].second; },
      [&](const Configuration &config) {
        return m_data.find(config.name()) != m_data.end();
      }));
 
  m_halloffame.unique().reset(new HallOfFameType(
      MonteCarloEnumMetric(m_dict.parse(metric_args())),
      std::less<Configuration>(), set.enumeration_N_halloffame(),
      set.enumeration_tol()));
 
  m_enum_check.unique().reset(
      new MonteCarloEnumCheck(m_dict.parse(set.enumeration_check_args())));
 
  reset();
 
  _log().custom("Configuration enumeration");
  _log() << "  check: " << check_args() << "\n";
  _log() << "  metric: " << metric_args() << "\n";
  _log() << "  check_existence: " << std::boolalpha << m_check_existence
         << "\n";
  _log() << "  insert_canonical: " << std::boolalpha << m_insert_canonical
         << "\n";
  _log() << "  sample_mode: " << m_sample_mode << "\n";
  _log() << std::endl;
}
 
}  // namespace Monte
}  // namespace CASM
 
#endif