OccLocation.hh

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#ifndef CASM_Monte_OccLocation_HH
#define CASM_Monte_OccLocation_HH

#include <vector>
#include "casm/CASM_global_definitions.hh"
#include "casm/crystallography/UnitCellCoord.hh"

class MTRand;

namespace CASM {

  class Configuration;
  class ConfigDoF;

  namespace Monte {

    class Conversions;
    struct OccCandidate;
    class OccSwap;
    class OccCandidateList;

    struct Species {
      Index species_index;           
      Index id;                    
      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 SpecieLocation {
      Index l;        
      Index mol_id;   
      Index mol_comp;   
    };

    struct SpecieTraj {
      SpecieLocation from;
      SpecieLocation to;
    };

    struct OccEvent {
      std::vector<OccTransform> occ_transform;
      std::vector<SpecieTraj> 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;
    };
  }
}

#endif