Use positive index instead of negative to select data set in cluster test case #1598
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generating more sets. Would be better to be able to select by aspect.
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Thanks. To answer your question in Amber-MD/cpptraj#939 (comment): I think the first and 2nd datasets are topology and trajectory.
I think pytraj has it: pytraj/pytraj/datasets/c_datasetlist.pyx Line 170 in dbbb318 |
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Hopefully this will future-proof the test case in case cluster ends up generating more sets.
@hainm It would be better long-term to be able to select by DataSet name/aspect.