Hull.hh

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#ifndef CASM_Hull
#define CASM_Hull
 
#include "casm/clex/ConfigIO.hh"
#include "casm/clex/Configuration.hh"
#include "casm/database/Selection.hh"
#include "casm/external/qhull/libqhullcpp/PointCoordinates.h"
#include "casm/external/qhull/libqhullcpp/Qhull.h"
 
namespace CASM {
 
class Hull {
 public:
  typedef VectorXdAttribute<Configuration> CompCalculator;
  typedef ScalarAttribute<Configuration> EnergyCalculator;
  typedef std::pair<notstd::cloneable_ptr<CompCalculator>,
                    notstd::cloneable_ptr<EnergyCalculator> >
      CalculatorPair;
  typedef std::map<std::string, CalculatorPair> CalculatorOptions;
 
  Hull(const DB::Selection<Configuration> &_selection,
       const CompCalculator &_comp_calculator = ConfigIO::SpeciesFrac(),
       const EnergyCalculator &_energy_calculator =
           ConfigIO::formation_energy_per_species(),
       double _singular_value_tol = 1e-14, double _bottom_facet_tol = 1e-14);
 
  const orgQhull::Qhull &data() const;
 
  const Eigen::MatrixXd &reduce() const;
 
  const Eigen::Transpose<const Eigen::MatrixXd> expand() const;
 
  const Configuration &configuration(const orgQhull::QhullPoint &point) const;
 
  const Configuration &configuration(const orgQhull::QhullVertex &vertex) const;
 
  Eigen::VectorXd mu(const orgQhull::QhullFacet facet) const;
 
  const Configuration &groundstate(const Eigen::VectorXd &mu) const;
 
  double energy(const Configuration &config) const;
 
  Eigen::VectorXd composition(const Configuration &config) const;
 
  Eigen::VectorXd point(const Configuration &config) const;
 
  Eigen::VectorXd reduced_point(const Configuration &config) const;
 
  double dist_to_hull(const Configuration &config) const;
 
  double dist_to_hull(Eigen::VectorXd _reduced_point) const;
 
 private:
  struct CompareVertex {
    CompareVertex() {}
 
    bool operator()(orgQhull::QhullVertex A, orgQhull::QhullVertex B) const {
      return A.id() < B.id();
    }
  };
 
  // the hull object
  orgQhull::Qhull m_hull;
 
  // the selection of Configurations used to generate the hull
  DB::Selection<Configuration> m_selection;
 
  // get composition coordinates for Configuration
  notstd::cloneable_ptr<CompCalculator> m_comp_calculator;
 
  // get energy for a Configuration
  notstd::cloneable_ptr<EnergyCalculator> m_energy_calculator;
 
  // transform full dimension comp/energy vector onto subspace
  // range(comp)/energy
  Eigen::MatrixXd m_reduce;
 
  // all 'bottom' facets, along with projection of 'm_bottom' along the unit
  // outward normal
  std::vector<std::pair<orgQhull::QhullFacet, double> > m_bottom_facets;
 
  // the vertices on the bottom hull
  std::set<orgQhull::QhullVertex, CompareVertex> m_bottom_vertices;
};
 
}  // namespace CASM
 
#endif