Reference/API

You will find the detailed documentation below. Every exposed data structure and function is listed herein. You can also take a look at the short user guide for some usage examples.

• Primary data structures
  • Crystal
  • Supercell
  • Atom
  • Element
  • Electronic Orbitals
  • Enumerations
• Indexing reflections
  • Error types
  • Single-crystal indexing with the DirAx algorithm
• Biological data structures
  • Primary Structure: Residues
  • Secondary Structure
• Conversion
  • Conversion to the Atomic Simulation Environment
  • Writing to disk
• Base classes
  • Lattice
  • AtomicStructure
• Utilities
  • symmetry_expansion()
  • lattice_system()
  • distance_fractional()
  • distance_cartesian()
  • is_element()