OccLocation.hh

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#ifndef CASM_Monte_OccLocation_HH
#define CASM_Monte_OccLocation_HH
 
#include <vector>
 
#include "casm/crystallography/UnitCellCoord.hh"
#include "casm/global/definitions.hh"
 
class MTRand;
 
namespace CASM {
 
class Configuration;
class ConfigDoF;
 
}  // namespace CASM
 
namespace CASM {
namespace Monte {
 
class Conversions;
struct OccCandidate;
class OccSwap;
class OccCandidateList;
 
struct Species {
  Species(xtal::UnitCellCoord _bijk_begin) : bijk_begin(_bijk_begin) {}
 
  Index species_index;             
  Index id;                        
  xtal::UnitCellCoord bijk_begin;  
  Index mol_comp_begin;            
};
 
struct Mol {
  Index id;             
  Index l;              
  Index asym;           
  Index species_index;  
  std::vector<Index>
      component;  
  Index loc;      
};
 
struct OccTransform {
  Index l;             
  Index mol_id;        
  Index asym;          
  Index from_species;  
  Index to_species;    
};
 
struct SpeciesLocation {
  Index l;         
  Index mol_id;    
  Index mol_comp;  
};
 
struct SpeciesTraj {
  SpeciesLocation from;
  SpeciesLocation to;
};
 
struct OccEvent {
  std::vector<OccTransform> occ_transform;
  std::vector<SpeciesTraj> species_traj;
};
 
class OccLocation {
 public:
  typedef Index size_type;
 
  OccLocation(const Conversions &_convert, const OccCandidateList &_cand);
 
  void initialize(const Configuration &config);
 
  size_type size() const;
 
  Mol &mol(Index mol_id);
 
  const Mol &mol(Index mol_id) const;
 
  size_type cand_size(Index cand_index) const;
 
  size_type cand_size(const OccCandidate &cand) const;
 
  Index mol_id(Index cand_index, Index loc) const;
 
  Index mol_id(const OccCandidate &cand, Index loc) const;
 
  Index l_to_mol_id(Index l) const;
 
  OccEvent &propose_canonical(OccEvent &e,
                              const std::vector<OccSwap> &canonical_swap,
                              MTRand &mtrand) const;
 
  OccEvent &propose_grand_canonical(OccEvent &e, const OccSwap &swap,
                                    MTRand &mtrand) const;
 
  void apply(const OccEvent &e, ConfigDoF &configdof);
 
 private:
  OccEvent &_propose(OccEvent &e, const OccSwap &swap, MTRand &mtrand,
                     Index cand_a, Index cand_b, Index size_a,
                     Index size_b) const;
 
  OccEvent &_propose(OccEvent &e, const OccSwap &swap, MTRand &mtrand) const;
 
  const Conversions &m_convert;
 
  const OccCandidateList &m_cand;
 
  std::vector<std::vector<Index> > m_loc;
 
  std::vector<Species> m_species;
 
  std::vector<Mol> m_mol;
 
  std::vector<Index> m_l_to_mol;
 
  bool m_kmc;
 
  std::vector<Mol> m_tmol;
 
  mutable std::vector<double> m_tsum;
};
 
}  // namespace Monte
}  // namespace CASM
 
#endif