Crystallographic Information File (CIF) Data Processing Tools

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Documentation for package ‘crystract’ version 1.0.0

• DESCRIPTION file.
• User guides, package vignettes and other documentation.
• Package NEWS.

Help Pages

aggregate_batch_results	Aggregate Batched Analysis Results
analyze_cif_files	Analyze a Batch of CIF Files
analyze_single_cif	Analyze the Content of a Single CIF File
apply_symmetry_operations	Apply Symmetry Operations to Generate a Full Unit Cell
brunner_nn_reciprocal	Identify Atomic Bonds using Brunner's Method (Reciprocal)
calculate_angles	Calculate Bond Angles
calculate_distances	Calculate Interatomic Distances
calculate_expansion_factors	Calculate Supercell Expansion Factors
calculate_neighbor_counts	Calculate Coordination Numbers
calculate_weighted_average_network_distance	Calculate Weighted Average Network Bond Distance
calculate_weighted_neighbor_counts	Calculate Weighted Coordination Numbers
covalent_radii	Atomic Radii Data for Bond-Length Estimation
crystal_nn	Identify Atomic Bonds using CrystalNN
econ_nn	Identify Atomic Bonds using Hoppe's EconNN Method
expand_transformed_coords	Expand Coordinates into a Supercell
export_analysis_to_csv	Export Analysis Results to a Directory of CSVs
extract_atomic_coordinates	Extract Atomic Coordinates
extract_chemical_formula	Extract Chemical Formula from CIF Content
extract_database_code	Extract Database Code from CIF Content
extract_space_group_name	Extract Space Group Name from CIF Content
extract_space_group_number	Extract Space Group Number from CIF Content
extract_structure_type	Extract Structure Type from CIF Content
extract_symmetry_operations	Extract Symmetry Operations
extract_unit_cell_metrics	Extract Unit Cell Metrics
filter_atoms_by_symbol	Filter Data by Atom Symbol Interactively
filter_by_elements	Filter Distances by Element Symbols
filter_by_wyckoff_symbol	Filter Data by Wyckoff Symbol
filter_ghost_distances	Filter Ghost Distances Using Atomic Radii
merge_sites_pbc	Merge Close Atoms (Pymatgen Style)
minimum_distance	Identify Atomic Bonds using the Minimum Distance Method
propagate_angle_error	Propagate Angle Error
propagate_distance_error	Propagate Distance Error
read_cif_files	Read CIF Files into Memory
set_radii_data	Set or Reset a Custom Atomic Radii Table
voronoi_nn	Identify Atomic Bonds using Voronoi Tessellation