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CASM
AClustersApproachtoStatisticalMechanics
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CASM
AClustersApproachtoStatisticalMechanics
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#include <Hull.hh>
Generate and inspect the convex hull generated from a selection of Configurations.
Classes | |
| struct | CompareVertex |
Public Types | |
| 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 |
Public Member Functions | |
| Hull (const ConstConfigSelection &_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) | |
| Constructor for convex hull in composition/energy space. More... | |
| const orgQhull::Qhull & | data () const |
| const Access the hull object directly More... | |
| const Eigen::MatrixXd & | reduce () const |
| Orthogonal transformation matrix from a point in full comp/energy space to dimension-reduced comp/energy space. More... | |
| const Eigen::Transpose< const Eigen::MatrixXd > | expand () const |
| Orthogonal transformation matrix from a point in the dimension-reduced comp/energy space to the full comp/energy space. More... | |
| const Configuration & | configuration (const orgQhull::QhullPoint &point) const |
| Return the configuration corresponding to any point. More... | |
| const Configuration & | configuration (const orgQhull::QhullVertex &vertex) const |
| Return the configuration corresponding to a hull vertex. More... | |
| Eigen::VectorXd | mu (const orgQhull::QhullFacet facet) const |
| Return the chemical potential corresponding to a facet. More... | |
| const Configuration & | groundstate (const Eigen::VectorXd &mu) const |
| Return the 0K ground state corresponding to the input chemical potential. More... | |
| double | energy (const Configuration &config) const |
| Use the EnergyCalculator to return the energy of a Configuration. More... | |
| Eigen::VectorXd | composition (const Configuration &config) const |
| Use the CompCalculator to return the composition of a Configuration. More... | |
| Eigen::VectorXd | point (const Configuration &config) const |
| Return a vector corresponding to the coordinate of a given configuration in full composition/energy space. More... | |
| Eigen::VectorXd | reduced_point (const Configuration &config) const |
| Return a vector corresponding to the coordinate of a given configuration in the reduced composition/energy space. More... | |
| double | dist_to_hull (const Configuration &config) const |
| The distance a Configuration is above the hull along the energy axis. More... | |
| double | dist_to_hull (Eigen::VectorXd _reduced_point) const |
| The distance a point in the reduced composition/energy space is above the hull along the energy axis. More... | |
Private Attributes | |
| orgQhull::Qhull | m_hull |
| ConstConfigSelection | m_selection |
| notstd::cloneable_ptr < CompCalculator > | m_comp_calculator |
| notstd::cloneable_ptr < EnergyCalculator > | m_energy_calculator |
| Eigen::MatrixXd | m_reduce |
| std::vector< std::pair < orgQhull::QhullFacet, double > > | m_bottom_facets |
| std::set < orgQhull::QhullVertex, CompareVertex > | m_bottom_vertices |
| typedef std::map<std::string, CalculatorPair> CASM::Hull::CalculatorOptions |
| typedef std::pair<notstd::cloneable_ptr<CompCalculator>, notstd::cloneable_ptr<EnergyCalculator> > CASM::Hull::CalculatorPair |
| CASM::Hull::Hull | ( | const ConstConfigSelection & | _selection, |
| const CompCalculator & | _comp_calculator = ConfigIO::SpeciesFrac(), |
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| const EnergyCalculator & | _energy_calculator = ConfigIO::formation_energy_per_species(), |
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| double | _singular_value_tol = 1e-14, |
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| double | _bottom_facet_tol = 1e-14 |
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| Eigen::VectorXd CASM::Hull::composition | ( | const Configuration & | config | ) | const |
Use the CompCalculator to return the composition of a Configuration.
| const Configuration & CASM::Hull::configuration | ( | const orgQhull::QhullPoint & | point | ) | const |
| const Configuration & CASM::Hull::configuration | ( | const orgQhull::QhullVertex & | vertex | ) | const |
| const orgQhull::Qhull & CASM::Hull::data | ( | ) | const |
| double CASM::Hull::dist_to_hull | ( | const Configuration & | config | ) | const |
The distance a Configuration is above the hull along the energy axis.
| double CASM::Hull::dist_to_hull | ( | Eigen::VectorXd | _reduced_point | ) | const |
| double CASM::Hull::energy | ( | const Configuration & | config | ) | const |
Use the EnergyCalculator to return the energy of a Configuration.
| const Eigen::Transpose< const Eigen::MatrixXd > CASM::Hull::expand | ( | ) | const |
| const Configuration & CASM::Hull::groundstate | ( | const Eigen::VectorXd & | mu | ) | const |
| Eigen::VectorXd CASM::Hull::mu | ( | const orgQhull::QhullFacet | facet | ) | const |
| Eigen::VectorXd CASM::Hull::point | ( | const Configuration & | config | ) | const |
| const Eigen::MatrixXd & CASM::Hull::reduce | ( | ) | const |
Orthogonal transformation matrix from a point in full comp/energy space to dimension-reduced comp/energy space.
| Eigen::VectorXd CASM::Hull::reduced_point | ( | const Configuration & | config | ) | const |
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1.8.8 
