SymBasisPermute.hh

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#ifndef SYMBASISPERMUTE_HH
#define SYMBASISPERMUTE_HH

#include "casm/container/Array.hh"
#include "casm/crystallography/UnitCellCoord.hh"
#include "casm/symmetry/SymOpRepresentation.hh"
#include "casm/symmetry/SymOp.hh"
#include "casm/casm_io/jsonParser.hh"

namespace CASM {
  class MasterSymGroup;
  class Lattice;

  class SymBasisPermute: public SymOpRepresentation {
  private:

    std::vector<UnitCellCoord> m_ucc_permute;

    Eigen::Matrix3l m_point_mat;


  public:

    typedef Index size_type;

    template<typename StrucType>
    SymBasisPermute(const SymOp &op, const StrucType &struc, double tol);

    UnitCellCoord &apply(UnitCellCoord &value) const {
      value.unitcell() = m_point_mat * value.unitcell() +
                         m_ucc_permute[value.sublat()].unitcell();
      value.sublat() = m_ucc_permute[value.sublat()].sublat();
      return value;
    }

    UnitCellCoord copy_apply(UnitCellCoord value) const {
      return apply(value);
    }

    SymOpRepresentation *copy() const override {
      return new SymBasisPermute(*this);
    };

    size_type size() const {
      return m_ucc_permute.size();
    }

    UnitCellCoord operator[](Index b) const {
      return m_ucc_permute[b];
    }

    UnitCellCoord at(Index b) const {
      return m_ucc_permute.at(b);
    }

    SymBasisPermute const *get_ucc_permutation() const override {
      return this;
    };

    const std::vector<UnitCellCoord> &data() const {
      return m_ucc_permute;
    }

    const Eigen::Matrix3l &matrix() const {
      return m_point_mat;
    }

    jsonParser &to_json(jsonParser &json) const override {
      return json;
    };
    void from_json(const jsonParser &json) override {};

  };

  template<typename BasisPermutable>
  UnitCellCoord &apply(const SymOp &op, UnitCellCoord &value, const BasisPermutable &obj);

  inline UnitCellCoord &apply(const SymBasisPermute &op, UnitCellCoord &value) {
    return op.apply(value);
  }


  // ---- SymBasisPermute Definitions --------------------

  template<typename StrucType>
  SymBasisPermute::SymBasisPermute(const SymOp &op, const StrucType &struc, double tol) {
    SymOp::matrix_type frac_op(cart2frac(op.matrix(), struc.lattice()));
    if(!is_integer(frac_op, tol)) {
      throw std::runtime_error(
        std::string("Error in 'SymBasisPermute(const SymOp& op, const StrucType& struc, double tol)'\n") +
        "  Could not get integer point transformation matrix.");
    }

    m_point_mat = lround(frac_op);

    // Determine how basis sites transform from the origin unit cell
    for(int b = 0; b < struc.basis.size(); b++) {
      m_ucc_permute.push_back(UnitCellCoord(CASM::copy_apply(op, struc.basis[b]), struc, tol));
    }
  }


  template<typename BasisPermutable>
  UnitCellCoord &apply(const SymOp &op, UnitCellCoord &value, const BasisPermutable &obj) {

    return op.get_basis_permute_rep(obj.basis_permutation_symrep_ID())->apply(value);
  }

}
#endif