Allow atommap rmsfit to proceed with partial atom maps#1114
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drroe wants to merge 2 commits intoAmber-MD:masterfrom
Open
Allow atommap rmsfit to proceed with partial atom maps#1114drroe wants to merge 2 commits intoAmber-MD:masterfrom
drroe wants to merge 2 commits intoAmber-MD:masterfrom
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atoms are mapped (allow it to proceed with whatever is mapped).
when not all atoms mapped.
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@drroe how is Jenkins used nowadays in cpptraj? It seems the build keeps failing in this. |
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Author
The failure was unusual (a |
Contributor
Contributor
Author
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It's a real failure: Caused by the changes to the readline includes needed to get cpptraj working with the conda readline. It will require me reworking how the bundled readline is included (I think). I'm testing that in a separate branch. |
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6.29.8. Previously
atommap rmsfitrequired a full atom mapping to work. This PR changes it so that only the mapped atoms are used in the rms fit. It also adds a check that there are at least 3 mapped atoms for this, and checks forrmsfitandchangenames(the two are mutually exclusive).