ConfigIOStrain.hh

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#ifndef CONFIGIOSTRAIN_HH
#define CONFIGIOSTRAIN_HH
 
#include "casm/casm_io/dataformatter/DataFormatterTools.hh"
#include "casm/clex/PrimClex.hh"
#include "casm/crystallography/DoFDecl.hh"
#include "casm/strain/StrainConverter.hh"
 
namespace CASM {
 
class Configuration;
 
namespace ConfigIO {
 
class RelaxationStrain : public VectorXdAttribute<Configuration> {
 public:
  RelaxationStrain()
      : VectorXdAttribute<Configuration>(
            "relaxation_strain",
            "The strain of the configuration due to relaxation, measured "
            "relative to ideal lattice vectors."
            "Ordered as [E(0,0), E(1,1), E(2,2), E(1,2), E(0,2), E(0,1)]. "
            "Accepts strain convention as first argument ('GL' "
            "[Green-Lagrange, Default], 'EA' [Euler-Almansi],"
            "'B' [Biot], 'H' [Hencky], or 'U' [stretch tensor]). Accepts index "
            "as second argument on interval [0,5]. Accepts calctype as third "
            "argument."),
        m_straincalc("GL"){};
 
  // --- Required implementations -----------
 
  std::unique_ptr<RelaxationStrain> clone() const {
    return std::unique_ptr<RelaxationStrain>(this->_clone());
  }
 
  Eigen::VectorXd evaluate(const Configuration &_config) const override;
 
  // --- Specialized implementation -----------
 
  bool init(const Configuration &_tmplt) const override;
 
  bool validate(const Configuration &_config) const override;
 
  std::string short_header(const Configuration &_config) const override;
 
  std::vector<std::string> col_header(
      const Configuration &_config) const override;
  /*
        void inject(const Configuration &_config, DataStream &_stream, Index)
     const override;
 
        void print(const Configuration &_config, std::ostream &_stream, Index)
     const override;
 
        jsonParser &to_json(const Configuration &_config, jsonParser &json)const
     override;
  */
  bool parse_args(const std::string &args) override;
 
 protected:
  mutable StrainConverter m_straincalc;
  mutable std::string m_metric_name;
  mutable std::string m_calctype;
 
 private:
  RelaxationStrain *_clone() const override {
    return new RelaxationStrain(*this);
  }
};
 
class DoFStrain : public VectorXdAttribute<Configuration> {
 public:
  DoFStrain(std::string _metric = "GL")
      : VectorXdAttribute<Configuration>(
            "dof_strain",
            "The imposed strain of the configuration due to relaxation, "
            "measured relative to ideal lattice vectors. Ordered as"
            "[E(0,0), E(1,1), E(2,2), E(1,2), E(0,2), E(0,1)]. Accepts strain "
            "convention as first argument ('GL' [Green-Lagrange, Default], "
            "'EA' [Euler-Almansi],"
            "'B' [Biot], 'H' [Hencky], or 'U' [stretch tensor]). Accepts index "
            "as second argument on interval [0,5]."),
        m_straincalc(_metric),
        m_metric_name(_metric){};
 
  // --- Required implementations -----------
 
  std::unique_ptr<DoFStrain> clone() const {
    return std::unique_ptr<DoFStrain>(this->_clone());
  }
 
  Eigen::VectorXd evaluate(const Configuration &_config) const override;
 
  // --- Specialized implementation -----------
 
  bool init(const Configuration &_tmplt) const override;
 
  std::string short_header(const Configuration &_config) const override;
 
  std::vector<std::string> col_header(
      const Configuration &_config) const override;
  /*
        void inject(const Configuration &_config, DataStream &_stream, Index)
     const override;
 
        void print(const Configuration &_config, std::ostream &_stream, Index)
     const override;
 
        jsonParser &to_json(const Configuration &_config, jsonParser &json)const
     override;
  */
  bool parse_args(const std::string &args) override;
 
 protected:
  mutable StrainConverter m_straincalc;
  mutable std::string m_metric_name;
 
  // Hold a StrainConverter set to the prim's strain metric
  mutable notstd::cloneable_ptr<StrainConverter> m_prim_straincalc;
 
  // Hold a shared_ptr to the prim referred to by m_prim_straincalc
  mutable std::shared_ptr<Structure const> m_shared_prim;
 
  // Hold the strain dof key for m_shared_prim
  mutable DoFKey m_dof_key;
 
 private:
  DoFStrain *_clone() const override { return new DoFStrain(*this); }
};
 
}  // namespace ConfigIO
}  // namespace CASM
#endif