schrodinger.application.matsci.network_cg_mapping.repeat module¶
Primitive repeat-basis and quotient-graph construction.
Validated translations are supplied by translation; this module selects a commensurate primitive basis and constructs the corresponding RepeatModel.
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- schrodinger.application.matsci.network_cg_mapping.repeat.detect_repeat(network, position_tolerance=0.12, finite_coverage=0.45, periodic_coverage=0.9, topology_coverage=0.85, max_candidates=96, max_anchors=48)¶
Detect the primitive translation model of an atomic network.
Bonded cycle windings establish the mandatory infinite-periodic sublattice. Validated finite translations may add independent repeat directions when they have sufficient coverage and extent. The resulting basis determines atomic translation orbits, primitive-cell coordinates, and the translation-labeled quotient graph.
- Parameters:
network (AtomicNetwork) – Neutral atomic network to analyze
position_tolerance (float) – Maximum Cartesian matching error in angstroms
finite_coverage (float) – Minimum fraction of atoms matched by a finite translation
periodic_coverage (float) – Minimum fraction of atoms matched by a winding-span translation
topology_coverage (float) – Minimum fraction of matched bonds preserved
max_candidates (int) – Maximum translation candidates to validate
max_anchors (int) – Maximum sampled source atoms per matching key
- Return type:
- Returns:
Detected translation lattice and finite quotient representation