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