ConfigEnumSiteDoFs.hh

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#ifndef CASM_ConfigEnumSiteDoFs
#define CASM_ConfigEnumSiteDoFs
 
#include "casm/clex/Configuration.hh"
#include "casm/container/Counter.hh"
#include "casm/enumerator/InputEnumerator.hh"
 
namespace CASM {
 
class ConfigEnumInput;
 
struct ConfigEnumSiteDoFsParams {
  DoFKey dof;
 
  Eigen::MatrixXd axes;
 
  // The following specify min / increment / max amplitude of normal modes
  // (columns of axes) applied to the initial enumeration state
 
  Eigen::VectorXd min_val;
 
  Eigen::VectorXd max_val;
 
  Eigen::VectorXd inc_val;
 
  // Even if "axes" are rank deficient, the site DoF space defined by axes may
  // quickly become very high dimensional (number of sites x mean site DoF
  // dimension), so rather than sample the entire space, ConfigEnumSiteDoFs
  // perturbs the input configuration by applying a linear combination of normal
  // modes (collective excitations represented by columns of axes).
 
  // The parameters "min_nonzero" and "max_nonzero" specifies how many normal
  // mode amplitudes should be nonzero (inclusive range [min_nonzero,
  // max_nonzero]). The method generates all n choose k (n=site DoF space
  // dimension, k iterates through [min_nonzer, max_nonzero]) combinations of
  // normal modes in that range, and for each combination applies all the k
  // chosen normal modes with amplitudes specified by "min" / "increment" /
  // "max". Note that this may quickly become very large, depending on n, k, and
  // the range specified by "min" / "increment" / "max".;
 
  Index min_nonzero;
 
  Index max_nonzero;
};
 
class ConfigEnumSiteDoFs : public InputEnumeratorBase<Configuration> {
  // -- Required members -------------------
 
 public:
  ConfigEnumSiteDoFs(ConfigEnumInput const &_in_config,
                     ConfigEnumSiteDoFsParams const &params);
 
  ConfigEnumSiteDoFs(ConfigEnumInput const &_init, DoFKey const &_dof,
                     Eigen::Ref<const Eigen::MatrixXd> const &_axes,
                     Eigen::Ref<const Eigen::VectorXd> const &min_val,
                     Eigen::Ref<const Eigen::VectorXd> const &max_val,
                     Eigen::Ref<const Eigen::VectorXd> const &inc_val,
                     Index _min_nonzero, Index _max_nonzero);
 
  std::string name() const override;
 
  static const std::string enumerator_name;
 
  void increment() override;
 
 private:
  void _set_dof();
 
  bool _increment_combo();
 
  bool _check_sparsity() const;
 
  bool _check_current() const;
 
  // -- Unique -------------------
  notstd::cloneable_ptr<Configuration> m_current;
 
  LocalContinuousConfigDoFValues *m_dof_vals;
 
  DoFKey m_dof_key;
 
  Index m_min_nonzero;
 
  Index m_max_nonzero;
 
  Eigen::MatrixXd m_axes;
 
  Eigen::VectorXd m_min;
 
  Eigen::VectorXd m_max;
 
  Eigen::VectorXd m_inc;
 
  bool m_unit_length;
 
  std::vector<Index> m_sites;
 
  std::vector<Index> m_dof_dims;
 
  bool m_subset_mode;
 
  Index m_combo_index;
 
  std::vector<Index> m_combo;
 
  EigenCounter<Eigen::VectorXd> m_counter;
};
 
}  // namespace CASM
 
#endif