Better checking that X dimension of sets match in output files. Add 'resrange' keyword to 'atomicfluct'#1157
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drroe merged 15 commits intoAmber-MD:masterfrom Nov 26, 2025
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…nt newline between grouped output for standard data out
…sets to have other data sets designated as the "index" set for a certain dimension, which will bypass the explicit dimension check. Can be useful when there are multiple sets that are known to be indexed by the same values.
…tput and atomicfluct resrange arg.
drroe
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V6.30.0. Address #1156.
Previously, when writing XY Mesh data sets to the same file, CPPTRAJ was relying on the setting of the underlying Dimension class to ensure the X values in all sets lined up. However, for XY Mesh sets where the X value is not even guaranteed to increase monotonically this is problematic. This PR does much better checking of the X dimension when multiple sets are being written to a single file (affects standard dat and gnuplot output currently). Sets with matching X dimensions are grouped together. If a group of sets does not match the X dimension of another group, the groups of sets are written consecutively instead of side by side.
This was revealed in #1156 when a user directed output from two
atomicfluctcommands to the same file and one command selected 3 residues and the other command only selected 2. The above change would make it so that the results would appear one after the other in the output file. I have introduced a new keyword foratomicfluctcalledresrangewhich allows users to ensure output is generated for a fixed set of residues no matter what ends up being selected by the mask.Adds a test and updates the manual.