Amber-MD / cpptraj

Biomolecular simulation trajectory/data analysis.
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Fixes for nastruct, ZDNA and parallel DNA #1018

Closed drroe closed 1 year ago

drroe commented 1 year ago

Version 6.18.0.

drroe commented 1 year ago

@hainm I added a new data set to nastruct with aspect [nxyz] that is a DataSet_Vector (x y z, ox oy oz). How can I modify nucleic_acid_analysis.py in pytraj so it understands this? Right now the test is failing because everything else is a 1D array.

drroe commented 1 year ago

Since I have people waiting on this functionality I'm going to merge, but I'll open an issue over at pytraj so as not to forget.

hainm commented 1 year ago

but I'll open an issue over at pytraj so as not to forget.

yeah please open a case. Please post the error too.