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Improvements to coordinate_transform.py #884

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jennyfothergill opened this issue Apr 27, 2021 · 0 comments
Open

Improvements to coordinate_transform.py #884

jennyfothergill opened this issue Apr 27, 2021 · 0 comments

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@jennyfothergill
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TODO comments from mbuild/coordinate_transform.py

329:        # TODO: vstack is slow, replace with list concatenation
330-        if not pair[0].children:
331-            self_points = np.vstack([self_points, pair[0].pos])
332-            other_points = np.vstack([other_points, pair[1].pos])

383-            if not from_positions.anchor or not to_positions.anchor:
384:                # TODO: I think warnings is undefined here
385-                warn("Attempting to form bond from port that has no anchor")

403:    TODO: -Increase robustness for cases where the anchors are a different
404-           distance from their respective ports.
405-          -Provide options in `force_overlap` to override this behavior.

related to #872

jennyfothergill added a commit to jennyfothergill/mbuild that referenced this issue Apr 27, 2021
justinGilmer pushed a commit that referenced this issue Apr 27, 2021
* remove todo, see issue #875

* see #877

* see #878

* see #879

* see #880

* see #881

* see #882

* see #883

* see #884

* see #885

* see #886
umesh-timalsina referenced this issue in GOMC-WSU/MoSDeF-GOMC Mar 22, 2022
* remove todo, see issue #875

* see #877

* see #878

* see #879

* see #880

* see #881

* see #882

* see #883

* see #884

* see #885

* see #886
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