MonteCarloEnum.hh

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#ifndef CASM_MonteCarloEnum
#define CASM_MonteCarloEnum
 
#include <functional>
#include <utility>
 
#include "casm/casm_io/Log.hh"
#include "casm/casm_io/dataformatter/DataFormatter.hh"
#include "casm/clex/Configuration.hh"
#include "casm/misc/HallOfFame.hh"
#include "casm/misc/cloneable_ptr.hh"
#include "casm/monte_carlo/MonteDefinitions.hh"
 
namespace CASM {
namespace Monte {
 
class MonteCarloEnumMetric {
 public:
  MonteCarloEnumMetric(const DataFormatter<Configuration> &_formatter)
      : m_formatter(_formatter) {}
 
  double operator()(const Configuration &config) {
    return m_formatter.evaluate_as_scalar<double>(config);
  }
 
 private:
  DataFormatter<Configuration> m_formatter;
};
 
class MonteCarloEnumCheck {
 public:
  MonteCarloEnumCheck(const DataFormatter<Configuration> &_formatter)
      : m_formatter(_formatter) {}
 
  bool operator()(const Configuration &config) {
    return m_formatter.evaluate_as_scalar<bool>(config);
  }
 
 private:
  DataFormatter<Configuration> m_formatter;
};
 
class MonteCarloEnum {
 public:
  typedef HallOfFame<Configuration, MonteCarloEnumMetric> HallOfFameType;
 
  template <typename MonteTypeSettings, typename MonteCarloType>
  MonteCarloEnum(const PrimClex &primclex, const MonteTypeSettings &settings,
                 Log &log, MonteCarloType &mc);
 
  const PrimClex &primclex() const { return m_primclex; }
 
  bool on_accept() const {
    return m_sample_mode == ENUM_SAMPLE_MODE::ON_ACCEPT;
  }
 
  bool on_sample() const {
    return m_sample_mode == ENUM_SAMPLE_MODE::ON_SAMPLE;
  }
 
  HallOfFameType::InsertResult insert(const Configuration &config);
 
  void clear() {
    if (m_halloffame) {
      m_halloffame->clear();
    }
  }
 
  const HallOfFameType &halloffame() const;
 
  void save_configs();
 
  std::string check_args() const { return m_check_args; }
 
  std::string metric_args() const { return m_metric_args; }
 
  void print_info() const;
 
  bool debug() const { return m_debug; }
 
  bool check_existence() const { return m_check_existence; }
 
  bool insert_canonical() const { return m_insert_canonical; }
 
  void reset();
 
 private:
  MonteCarloEnum::HallOfFameType::InsertResult _insert(
      const Configuration &config);
 
  HallOfFameType &_halloffame();
 
  Log &_log() const { return m_log; }
 
  const PrimClex &m_primclex;
 
  Log &m_log;
 
  ENUM_SAMPLE_MODE m_sample_mode;
 
  // in debug mode, allow printing or checking extra things
  bool m_debug;
 
  std::string m_check_args;
  std::string m_metric_args;
 
  mutable notstd::cloneable_ptr<HallOfFameType> m_halloffame;
 
  notstd::cloneable_ptr<MonteCarloEnumCheck> m_enum_check;
 
  bool m_check_existence;
 
  bool m_insert_canonical;
 
  mutable std::map<std::string, Supercell *> m_canon_scel;
 
  DataFormatterDictionary<Configuration> m_dict;
 
  std::map<std::string, std::pair<bool, double> > m_data;
};
 
}  // namespace Monte
}  // namespace CASM
 
#endif