Better checking that X dimension of sets match in output files. Add 'resrange' keyword to 'atomicfluct'#1157

Merged

drroe merged 15 commits intoAmber-MD:masterfrom

drroe:dataset.mesh.align

Nov 26, 2025

Commits on Nov 25, 2025

Identify unique/matching X dimensions.
Daniel R. Roe
committed

Commits on Nov 26, 2025

Return sets grouped by Xdim
drroe
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Return an array of DataSetLists, each list having a matching X dimension
drroe
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Start comparing from the end of the sets, more likely to get a mismatch
drroe
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Handle case where reference set is XY mesh. Hide some debug info. Print newline between grouped output for standard data out
Daniel R. Roe
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Add sanity check that there is at least 1 dimension in sets. Update code docs
Daniel R. Roe
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Switch back to forwards direction so that the earliest mismatch is reported
Daniel R. Roe
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Warn if multiple X dimensions detected for Gnuplot output
Daniel R. Roe
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Add the concept of an index dataset for a dimension. This will allow sets to have other data sets designated as the "index" set for a certain dimension, which will bypass the explicit dimension che…
Daniel R. Roe
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Add 'resrange' arg for 'byres' output
Daniel R. Roe
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Add resrange arg to atomicfluct
Daniel R. Roe
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Update manual PDF
Daniel R. Roe
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Test resrange arg and detection of different X dimensions
Daniel R. Roe
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Protect if no sets calculated
Daniel R. Roe
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V6.30.0. Minor version bump for fixed X dimension checking in data output and atomicfluct resrange arg.
Daniel R. Roe
committed