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coarse-graining / cgnet

learning coarse-grained force fields
BSD 3-Clause "New" or "Revised" License
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Fixed cust_dih NameError and _pair_order AttributeError #86

Closed nec4 closed 5 years ago

nec4 commented 5 years ago

Development:

Hey guys. There were two bugs raised in #85. I think the fixes are very simple, though I would like to write a test to check the pair order.

brookehus commented 5 years ago

I think this is going to be a bigger issue and I'll make a new PR.

One thing I think we should do is change the defaults of GeometryStatistics and to force a user input as opposed to defaulting to the backbone. e.g. the default to __init__ would be:

data, custom_feature_tuples=None, backbone_inds=None,
                 get_all_distances=False, get_backbone_angles=False,
                 get_backbone_dihedrals=False, ...

And then we would raise an error if feature_tuples=None and get_* are all False.

brookehus commented 5 years ago

I would like to replace this with #87

nec4 commented 5 years ago

Indeed - this fix is not compatible with redundant_distance_mapping calculations and potentially a few other things. Lets move it to #87.