v0.1

  • Initial implementation
  • POS, EPOS reading, RRNG range file parsing
  • Barr et al. reconstruction, supports for up to 4.2 billion ion tips
  • Generation of synthetic single-crystalline tip structures
  • MPI/OpenMP thread parallelized spatial range querying and indexing tasks
  • Tip surface extraction through alpha shapes to entire datasets
  • Surface extraction made efficient through smart ion pruning pre-processing algorithm
  • Floating point precision exact distancing of ions to the alpha shape triangle hull
  • This allows to reduce bias in descriptive statistics and tessellation by excluding close to the surface ions from the analyses
  • Thread parallel radial distribution function (RDF), k nearest neighbor (kNN), Ripley K
  • Thread parallel 2-point descriptive spatial statistics
  • In-built batch processing capability for fully automatic processing of such statistics
  • Allows for arbitrary single and molecular ion type combinations
  • Optional ion type label randomization
  • Thread parallel maximum separation clustering method with parameter space sweeping capability
  • This can also be combined with the batch processing functionality
  • Thread parallel implementation of V. Araullo-Peters et al. reconstruction-space-based method for quantifying crystallographic signal through discrete Fourier analysis
  • Thread parallel wrapper around C. Rycrofts Voro++ library to enable hitherho impossible computations of volume tessellations to the entire tip
  • Characterize the cell volume to obtain atomic scale concentration values and topology through nearest neighbor analysis and p-vectors
  • Hierarchical Data Format (HDF5) / eXtensible Data Model and Format (XDMF) powered results reporting

Beta-stage functionality

  • Optional a posteriori relabeling of ions after each maximum separation clustering run to perform descriptive spatial statistics in population of remaining non-clustered ions using guard zones