GrandCanonicalSettings.hh

Go to the documentation of this file.

#ifndef CASM_GrandCanonicalSettings
#define CASM_GrandCanonicalSettings
 
#include "casm/monte_carlo/MonteSettings.hh"
 
namespace CASM {
namespace Monte {
 
class GrandCanonicalConditions;
 
class GrandCanonicalSettings : public EquilibriumMonteSettings {
 public:
  GrandCanonicalSettings() {}
 
  GrandCanonicalSettings(const PrimClex &primclex, const fs::path &read_path);
 
  // --- GrandCanonicalConditions settings ---------------------
 
  GrandCanonicalConditions initial_conditions() const;
 
  GrandCanonicalConditions final_conditions() const;
 
  GrandCanonicalConditions incremental_conditions() const;
 
  std::vector<GrandCanonicalConditions> custom_conditions() const;
 
  // --- Project settings ---------------------
 
  ClexDescription formation_energy(const PrimClex &primclex) const;
 
  // --- Sampler settings ---------------------
 
  template <typename SamplerInsertIterator>
  SamplerInsertIterator samplers(const PrimClex &primclex,
                                 SamplerInsertIterator result) const;
 
  bool all_correlations() const;
 
 private:
  GrandCanonicalConditions _conditions(std::string name) const;
  GrandCanonicalConditions _conditions(const jsonParser &json) const;
 
  template <typename jsonParserIteratorType>
  std::tuple<bool, double> _get_precision(jsonParserIteratorType it) const;
 
  template <typename jsonParserIteratorType, typename SamplerInsertIterator>
  SamplerInsertIterator _make_comp_samplers(const PrimClex &primclex,
                                            jsonParserIteratorType it,
                                            SamplerInsertIterator result) const;
 
  template <typename jsonParserIteratorType, typename SamplerInsertIterator>
  SamplerInsertIterator _make_comp_n_samplers(
      const PrimClex &primclex, jsonParserIteratorType it,
      SamplerInsertIterator result) const;
 
  template <typename jsonParserIteratorType, typename SamplerInsertIterator>
  SamplerInsertIterator _make_site_frac_samplers(
      const PrimClex &primclex, jsonParserIteratorType it,
      SamplerInsertIterator result) const;
 
  template <typename jsonParserIteratorType, typename SamplerInsertIterator>
  SamplerInsertIterator _make_atom_frac_samplers(
      const PrimClex &primclex, jsonParserIteratorType it,
      SamplerInsertIterator result) const;
 
  template <typename jsonParserIteratorType, typename SamplerInsertIterator>
  SamplerInsertIterator _make_all_correlations_samplers(
      const PrimClex &primclex, jsonParserIteratorType it,
      SamplerInsertIterator result) const;
 
  template <typename jsonParserIteratorType, typename SamplerInsertIterator>
  SamplerInsertIterator _make_non_zero_eci_correlations_samplers(
      const PrimClex &primclex, jsonParserIteratorType it,
      SamplerInsertIterator result) const;
 
  template <typename jsonParserIteratorType, typename SamplerInsertIterator>
  SamplerInsertIterator _make_query_samplers(
      const PrimClex &primclex, jsonParserIteratorType it,
      SamplerInsertIterator result) const;
};
 
}  // namespace Monte
}  // namespace CASM
 
#endif