ConfigIOStrucScore.hh

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#ifndef CASM_ConfigIOStrucScore
#define CASM_ConfigIOStrucScore
 
#include <boost/filesystem.hpp>
 
#include "casm/basis_set/DoF.hh"
#include "casm/casm_io/dataformatter/DataFormatter.hh"
#include "casm/casm_io/dataformatter/DataFormatterTools.hh"
 
namespace CASM {
namespace xtal {
class Site;
class BasicStructure;
class StrucMapper;
}  // namespace xtal
using xtal::BasicStructure;
using xtal::Site;
using xtal::StrucMapper;
 
class Configuration;
 
namespace ConfigIO {
 
class StrucScore : public VectorXdAttribute<Configuration> {
 public:
  StrucScore();
 
  StrucScore(StrucScore const &RHS);
 
  // --- Required implementations -----------
 
  std::unique_ptr<StrucScore> clone() const {
    return std::unique_ptr<StrucScore>(this->_clone());
  }
 
  Eigen::VectorXd evaluate(Configuration const &_config) const override;
 
  // --- Specialized implementation -----------
 
  bool validate(Configuration const &_config) const override;
 
  std::string short_header(Configuration const &_config) const override;
 
  std::vector<std::string> col_header(
      Configuration const &_config) const override;
 
  bool parse_args(std::string const &args) override;
 
  bool init(Configuration const &tmplt) const override;
 
 protected:
  mutable std::unique_ptr<BasicStructure> m_altprim;
  mutable std::unique_ptr<StrucMapper> m_strucmapper;
  double m_strain_weight;
  fs::path m_prim_path;
  std::vector<std::string> m_prop_names;
 
 private:
  StrucScore *_clone() const override { return new StrucScore(*this); }
};
 
}  // namespace ConfigIO
}  // namespace CASM
#endif