OrbitFunctionTraits.hh

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#ifndef CASM_OrbitFunctionTraits
#define CASM_OrbitFunctionTraits
 
#include <map>
#include <memory>
#include <set>
#include <string>
#include <vector>
 
#include "casm/clusterography/ClusterDecl.hh"
#include "casm/crystallography/DoFDecl.hh"
#include "casm/global/definitions.hh"
 
namespace CASM {
namespace xtal {
class UnitCellCoord;
}
using xtal::UnitCellCoord;
 
class BasisSet;
class ClexBasis;
class IntegralCluster;
class PrimNeighborList;
class Structure;
class SymGroup;
 
class ClexBasisBuilder {
 public:
  ClexBasisBuilder(std::string const &_name) : m_name(_name) {}
 
  virtual ~ClexBasisBuilder() {}
 
  std::string const &name() const { return m_name; }
 
  virtual void prepare(Structure const &_prim) {}
 
  virtual std::vector<DoFKey> filter_dof_types(
      std::vector<DoFKey> const &_dof_types) {
    return _dof_types;
  }
 
  virtual void pre_generate() {}
 
  virtual BasisSet build_proto(IntegralCluster const &_prototype,
                               SymGroup const &_generating_group,
                               std::vector<BasisSet const *> const &_arg_bases,
                               Index max_poly_order,
                               Index min_poly_order) const = 0;
 
  std::unique_ptr<ClexBasisBuilder> clone() const {
    return std::unique_ptr<ClexBasisBuilder>(_clone());
  }
 
 private:
  virtual ClexBasisBuilder *_clone() const = 0;
  std::string m_name;
};
 
//~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
 
class OrbitFunctionTraits {
 public:
  static std::string class_desc() { return "Orbit Function Traits"; }
 
  OrbitFunctionTraits(std::string const &_name, std::string const &_short_desc,
                      std::string const &_long_desc)
      : m_name(_name), m_short_desc(_short_desc), m_long_desc(_long_desc) {}
 
  virtual ~OrbitFunctionTraits() {}
 
  std::string const &name() const { return m_name; }
 
  std::string const &short_desc() const { return m_short_desc; }
 
  std::string const &long_desc() const { return m_long_desc; }
 
  virtual std::unique_ptr<ClexBasisBuilder> basis_builder() const = 0;
 
  virtual void print_param_pack_initilialization() const {}
 
  virtual std::string clexulator_point_prepare_string(
      Structure const &_prim,
      std::map<UnitCellCoord, std::set<UnitCellCoord> > const &_nhood,
      PrimNeighborList &_nlist, std::string const &indent) const {
    return "";
  }
 
  virtual std::string clexulator_global_prepare_string(
      Structure const &_prim,
      std::map<UnitCellCoord, std::set<UnitCellCoord> > const &_nhood,
      PrimNeighborList &_nlist, std::string const &indent) const {
    return "";
  }
  virtual void print_typedefs(std::ostream &out, std::string const &class_name,
                              std::string const &indent) const {}
 
  virtual void print_eval_table_declarations(std::ostream &out,
                                             std::string const &class_name,
                                             ClexBasis const &clex,
                                             std::string const &indent) const {}
 
 private:
  std::string m_name;
  // std::vector<std::string> m_signature;
  // std::vector<std::string> m_arg_names;
  std::string m_short_desc;
  std::string m_long_desc;
};
 
//~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
 
class InvariantPolyBasisBuilder : public ClexBasisBuilder {
 public:
  InvariantPolyBasisBuilder(std::string const &_name)
      : ClexBasisBuilder(_name) {}
 
  BasisSet build_proto(IntegralCluster const &_prototype,
                       SymGroup const &_generating_group,
                       std::vector<BasisSet const *> const &_arg_bases,
                       Index max_poly_order,
                       Index min_poly_order) const override;
 
 private:
  ClexBasisBuilder *_clone() const override {
    return new InvariantPolyBasisBuilder(*this);
  }
};
 
//~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
 
class InvariantPolyOrbitFunctionTraits : public OrbitFunctionTraits {
 public:
  InvariantPolyOrbitFunctionTraits()
      : OrbitFunctionTraits("invariant_poly", "Invariant Polynomials",
                            "Orbit functions are constructed as invariant "
                            "polynomials of site basis functions.") {}
 
  std::unique_ptr<ClexBasisBuilder> basis_builder() const override {
    return std::unique_ptr<ClexBasisBuilder>(
        new InvariantPolyBasisBuilder(name()));
  }
};
 
}  // namespace CASM
 
#endif