pymatgen.analysis.chemenv.utils package

Subpackages

Submodules

• pymatgen.analysis.chemenv.utils.chemenv_config module
  • ChemEnvConfig
    • ChemEnvConfig.DEFAULT_PACKAGE_OPTIONS
    • ChemEnvConfig.auto_load()
    • ChemEnvConfig.has_materials_project_access
    • ChemEnvConfig.package_options_description()
    • ChemEnvConfig.save()
    • ChemEnvConfig.setup()
    • ChemEnvConfig.setup_package_options()
• pymatgen.analysis.chemenv.utils.chemenv_errors module
  • AbstractChemenvError
  • ChemenvError
  • EquivalentSiteSearchError
  • NeighborsNotComputedChemenvError
  • SolidAngleError
• pymatgen.analysis.chemenv.utils.coordination_geometry_utils module
  • Plane
    • Plane.TEST_2D_POINTS
    • Plane.a
    • Plane.abcd
    • Plane.b
    • Plane.c
    • Plane.coefficients
    • Plane.crosses_origin
    • Plane.d
    • Plane.distance_to_origin
    • Plane.distance_to_point()
    • Plane.distances()
    • Plane.distances_indices_groups()
    • Plane.distances_indices_sorted()
    • Plane.fit_error()
    • Plane.fit_least_square_distance_error()
    • Plane.fit_maximum_distance_error()
    • Plane.from_2points_and_origin()
    • Plane.from_3points()
    • Plane.from_coefficients()
    • Plane.from_npoints()
    • Plane.from_npoints_least_square_distance()
    • Plane.from_npoints_maximum_distance()
    • Plane.indices_separate()
    • Plane.init_3points()
    • Plane.is_in_list()
    • Plane.is_in_plane()
    • Plane.is_same_plane_as()
    • Plane.orthonormal_vectors()
    • Plane.perpendicular_bisector()
    • Plane.project_and_to2dim()
    • Plane.project_and_to2dim_ordered_indices()
    • Plane.projectionpoints()
  • anticlockwise_sort()
  • anticlockwise_sort_indices()
  • changebasis()
  • collinear()
  • diamond_functions()
  • function_comparison()
  • get_lower_and_upper_f()
  • is_anion_cation_bond()
  • matrixTimesVector()
  • my_solid_angle()
  • quarter_ellipsis_functions()
  • rectangle_surface_intersection()
  • rotateCoords()
  • rotateCoordsOpt()
  • separation_in_list()
  • sort_separation()
  • sort_separation_tuple()
  • spline_functions()
  • vectorsToMatrix()
• pymatgen.analysis.chemenv.utils.defs_utils module
  • AdditionalConditions
    • AdditionalConditions.ALL
    • AdditionalConditions.CONDITION_DESCRIPTION
    • AdditionalConditions.NONE
    • AdditionalConditions.NO_AC
    • AdditionalConditions.NO_ADDITIONAL_CONDITION
    • AdditionalConditions.NO_E2SEB
    • AdditionalConditions.NO_ELEMENT_TO_SAME_ELEMENT_BONDS
    • AdditionalConditions.ONLY_ACB
    • AdditionalConditions.ONLY_ACB_AND_NO_E2SEB
    • AdditionalConditions.ONLY_ANION_CATION_BONDS
    • AdditionalConditions.ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS
    • AdditionalConditions.ONLY_E2OB
    • AdditionalConditions.ONLY_ELEMENT_TO_OXYGEN_BONDS
    • AdditionalConditions.check_condition()
  • chemenv_citations()
• pymatgen.analysis.chemenv.utils.func_utils module
  • AbstractRatioFunction
    • AbstractRatioFunction.ALLOWED_FUNCTIONS
    • AbstractRatioFunction.evaluate()
    • AbstractRatioFunction.from_dict()
    • AbstractRatioFunction.setup_parameters()
  • CSMFiniteRatioFunction
    • CSMFiniteRatioFunction.ALLOWED_FUNCTIONS
    • CSMFiniteRatioFunction.fractions()
    • CSMFiniteRatioFunction.mean_estimator()
    • CSMFiniteRatioFunction.power2_decreasing_exp()
    • CSMFiniteRatioFunction.ratios()
    • CSMFiniteRatioFunction.smootherstep()
    • CSMFiniteRatioFunction.smoothstep()
  • CSMInfiniteRatioFunction
    • CSMInfiniteRatioFunction.ALLOWED_FUNCTIONS
    • CSMInfiniteRatioFunction.fractions()
    • CSMInfiniteRatioFunction.mean_estimator()
    • CSMInfiniteRatioFunction.power2_inverse_decreasing()
    • CSMInfiniteRatioFunction.power2_inverse_power2_decreasing()
    • CSMInfiniteRatioFunction.ratios()
  • DeltaCSMRatioFunction
    • DeltaCSMRatioFunction.ALLOWED_FUNCTIONS
    • DeltaCSMRatioFunction.smootherstep()
  • RatioFunction
    • RatioFunction.ALLOWED_FUNCTIONS
    • RatioFunction.inverse_smootherstep()
    • RatioFunction.inverse_smoothstep()
    • RatioFunction.power2_decreasing_exp()
    • RatioFunction.power2_inverse_decreasing()
    • RatioFunction.power2_inverse_power2_decreasing()
    • RatioFunction.smootherstep()
    • RatioFunction.smoothstep()
• pymatgen.analysis.chemenv.utils.graph_utils module
  • MultiGraphCycle
    • MultiGraphCycle.order()
    • MultiGraphCycle.validate()
  • SimpleGraphCycle
    • SimpleGraphCycle.as_dict()
    • SimpleGraphCycle.from_dict()
    • SimpleGraphCycle.from_edges()
    • SimpleGraphCycle.order()
    • SimpleGraphCycle.validate()
  • get_all_elementary_cycles()
  • get_all_simple_paths_edges()
  • get_delta()
• pymatgen.analysis.chemenv.utils.math_utils module
  • cosinus_step()
  • divisors()
  • get_center_of_arc()
  • get_linearly_independent_vectors()
  • normal_cdf_step()
  • power2_decreasing_exp()
  • power2_inverse_decreasing()
  • power2_inverse_power2_decreasing()
  • power2_inverse_powern_decreasing()
  • power2_tangent_decreasing()
  • power3_step()
  • powern_decreasing()
  • powern_parts_step()
  • prime_factors()
  • scale_and_clamp()
  • smootherstep()
  • smoothstep()
• pymatgen.analysis.chemenv.utils.scripts_utils module
  • compute_environments()
  • draw_cg()
  • visualize()

Module contents

Utility package for chemenv