ClexBasisWriter.hh

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#ifndef CASM_ClexBasisWriter
#define CASM_ClexBasisWriter
 
#include "casm/basis_set/BasisFunctionSpecs.hh"
#include "casm/clex/ClexBasis.hh"
#include "casm/global/definitions.hh"
 
namespace CASM {
 
class ClexBasis;
class PrimNeighborList;
class ParamPackMixIn;
class OrbitFunctionTraits;
 
//~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
 
class ClexBasisWriter {
 public:
  ClexBasisWriter(Structure const &_prim,
                  PARAM_PACK_TYPE const &param_pack_type);
 
  ClexBasisWriter(Structure const &_prim,
                  ParamPackMixIn const &parampack_mix_in);
 
  template <typename OrbitType>
  void print_clexulator(std::string class_name, ClexBasis const &clex,
                        std::vector<OrbitType> const &_tree,
                        PrimNeighborList &_nlist, std::ostream &stream,
                        double xtal_tol);
 
 private:
  void _initialize(Structure const &_prim,
                   ParamPackMixIn const &parampack_mix_in);
 
  std::vector<std::unique_ptr<FunctionVisitor> > const &
  _site_function_visitors() const {
    return m_site_visitors;
  }
 
  std::vector<std::unique_ptr<FunctionVisitor> > const &
  _clust_function_visitors() const {
    return m_clust_visitors;
  }
 
  std::vector<std::unique_ptr<OrbitFunctionTraits> > const &_orbit_func_traits()
      const {
    return m_orbit_func_traits;
  }
 
  template <typename OrbitType>
  void print_param_pack(std::string class_name, ClexBasis const &clex,
                        std::vector<OrbitType> const &_tree,
                        PrimNeighborList &_nlist, std::ostream &stream,
                        std::string const &_indent) const;
 
  std::vector<std::unique_ptr<FunctionVisitor> > m_site_visitors;
  std::vector<std::unique_ptr<FunctionVisitor> > m_clust_visitors;
  std::vector<std::unique_ptr<OrbitFunctionTraits> > m_orbit_func_traits;
  notstd::cloneable_ptr<ParamPackMixIn> m_param_pack_mix_in;
};
 
namespace ClexBasisWriter_impl {
 
std::string clexulator_member_declarations(
    std::string const &class_name, ClexBasis const &clex,
    ParamPackMixIn const &_param_pack_mix_in,
    std::vector<std::unique_ptr<OrbitFunctionTraits> > const &orbit_func_traits,
    Index N_flower, std::string const &indent);
//*******************************************************************************************
 
std::string clexulator_private_method_declarations(
    std::string const &class_name, ClexBasis const &clex,
    std::string const &indent);
//*******************************************************************************************
 
std::string clexulator_public_method_declarations(std::string const &class_name,
                                                  ClexBasis const &clex,
                                                  std::string const &indent);
//*******************************************************************************************
 
template <typename OrbitType>
std::tuple<std::string, std::string> clexulator_orbit_function_strings(
    std::string const &class_name, ClexBasis::BSetOrbit const &_bset_orbit,
    OrbitType const &_clust_orbit,
    std::function<std::string(Index, Index)> method_namer,
    PrimNeighborList &_nlist,
    std::vector<std::unique_ptr<FunctionVisitor> > const &visitors,
    std::string const &indent);
//*******************************************************************************************
 
 
 
 
template <typename OrbitType>
std::tuple<std::string, std::string> clexulator_flower_function_strings(
    std::string const &class_name, ClexBasis::BSetOrbit const &_bset_orbit,
    OrbitType const &_clust_orbit,
    std::function<std::string(Index, Index)> method_namer,
    std::map<UnitCellCoord, std::set<UnitCellCoord> > const &_nhood,
    PrimNeighborList &_nlist,
    std::vector<std::unique_ptr<FunctionVisitor> > const &visitor,
    std::string const &indent);
 
//*******************************************************************************************
 
template <typename OrbitType>
std::tuple<std::string, std::string> clexulator_dflower_function_strings(
    std::string const &class_name, ClexBasis::BSetOrbit const &_bset_orbit,
    ClexBasis::BSetOrbit const &_site_bases, OrbitType const &_clust_orbit,
    std::function<std::string(Index, Index)> method_namer,
    std::map<UnitCellCoord, std::set<UnitCellCoord> > const &_nhood,
    PrimNeighborList &_nlist,
    std::vector<std::unique_ptr<FunctionVisitor> > const &visitors,
    FunctionVisitor const &prefactor_labeler, std::string const &indent);
//*******************************************************************************************
 
std::string clexulator_interface_declaration(
    std::string const &class_name, ClexBasis const &clex,
    ParamPackMixIn const &_param_pack_mix_in, std::string const &indent);
 
//*******************************************************************************************
 
template <typename OrbitType>
std::string clexulator_constructor_definition(
    std::string const &class_name, ClexBasis const &clex,
    std::vector<OrbitType> const &_tree,
    std::map<UnitCellCoord, std::set<UnitCellCoord> > const &_nhood,
    PrimNeighborList &_nlist, ParamPackMixIn const &_param_pack_mix_in,
    std::vector<std::string> const &orbit_method_names,
    std::vector<std::vector<std::string> > const &flower_method_names,
    std::vector<std::vector<std::string> > const &dflower_method_names,
    std::string const &indent);
 
//*******************************************************************************************
 
template <typename OrbitType>
std::string clexulator_point_prepare_definition(
    std::string const &class_name, ClexBasis const &clex,
    std::vector<OrbitType> const &_tree,
    std::vector<std::unique_ptr<OrbitFunctionTraits> > const &orbit_func_traits,
    std::map<UnitCellCoord, std::set<UnitCellCoord> > const &_nhood,
    PrimNeighborList &_nlist, std::string const &indent);
//*******************************************************************************************
 
template <typename OrbitType>
std::string clexulator_global_prepare_definition(
    std::string const &class_name, ClexBasis const &clex,
    std::vector<OrbitType> const &_tree,
    std::vector<std::unique_ptr<OrbitFunctionTraits> > const &orbit_func_traits,
    std::map<UnitCellCoord, std::set<UnitCellCoord> > const &_nhood,
    PrimNeighborList &_nlist, std::string const &indent);
 
//*******************************************************************************************
 
// Divide by multiplicity. Same result as evaluating correlations via orbitree.
template <typename OrbitType>
std::vector<std::string> orbit_function_cpp_strings(
    ClexBasis::BSetOrbit _bset_orbit,  // used as temporary
    OrbitType const &_clust_orbit, PrimNeighborList &_nlist,
    std::vector<std::unique_ptr<FunctionVisitor> > const &visitors);
//*******************************************************************************************
template <typename OrbitType>
std::vector<std::string> flower_function_cpp_strings(
    ClexBasis::BSetOrbit _bset_orbit,  // used as temporary
    std::function<BasisSet(BasisSet const &)> _bset_transform,
    OrbitType const &_clust_orbit,
    std::map<UnitCellCoord, std::set<UnitCellCoord> > const &_nhood,
    PrimNeighborList &_nlist,
    std::vector<std::unique_ptr<FunctionVisitor> > const &_visitors,
    UnitCellCoord const &_nbor);
 
//*******************************************************************************************
 
template <typename OrbitType>
void print_proto_clust_funcs(ClexBasis const &clex, std::ostream &out,
                             std::vector<OrbitType> const &_tree);
 
//*******************************************************************************************
 
template <typename OrbitIterType>
std::map<UnitCellCoord, std::set<UnitCellCoord> > dependency_neighborhood(
    OrbitIterType begin, OrbitIterType end);
 
//*******************************************************************************************
 
template <typename UCCIterType, typename IntegralClusterSymCompareType>
std::set<UnitCellCoord> equiv_ucc(
    UCCIterType begin, UCCIterType end, UnitCellCoord const &_pivot,
    Structure const &_prim, IntegralClusterSymCompareType const &_sym_compare);
}  // namespace ClexBasisWriter_impl
}  // namespace CASM
 
#endif
 
#include "casm/clex/ClexBasisWriter_impl.hh"