fix: validate RDF inputs before running - #201
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The RDF setup accepted inputs it cannot handle: a selection matching no atoms produced an all-NaN g(r) on the general path and a bare ZeroDivisionError on the legacy path, delta_r = 0.0 aborted with an unhandled OverflowError or ZeroDivisionError, and a vacuum trajectory with an explicit radial range divided by an infinite average volume and silently wrote NaN and inf into every output column. Each case now raises a clear RDFError during setup, matching the empty selection handling of the MSD, VACF and momentum analyses. The user guide no longer claims vacuum trajectories are supported.
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## dev #201 +/- ##
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Coverage 93.94% 93.94%
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Files 177 177
Lines 9227 9235 +8
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+ Hits 8668 8676 +8
Misses 559 559
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A vacuum trajectory ran to completion and wrote NaN and inf into g(r), selections matching no atoms did the same or died in a bare ZeroDivisionError on the legacy path, and
delta_r = 0.0raised an OverflowError from deep inside the bin setup. All four now raise anRDFErrornaming the actual problem: vacuum trajectories at the start of the run, empty reference or target selections and non-positivedelta_rat construction.PositiveRealitself is untouched, since other analyses use it for values where zero is valid. The user guide sentence claiming vacuum trajectories were supported is corrected.Fixes #200.