GitHub - rkdarst/mp3: Analyse and manipulate molecular dynamics simulation trajectories.

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Analyse and manipulate molecular dynamics simulation trajectories.

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Name		Name	Last commit message	Last commit date
Latest commit History 125 Commits
doc		doc
src		src
tests/test-scripts		tests/test-scripts
CHANGELOG		CHANGELOG
INSTALL		INSTALL
MANIFEST.in		MANIFEST.in
README		README
TODO		TODO
setup.py		setup.py

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WARNING: when saving a copy of dcd.frame (or any frame object), use
savedframe = self.frame.copy() !!!  Numarray is smart enough to just
make a reference to the original one, and when I update the frame, it
updates it in-place, so your saved copy will change, too.

>>> a=mp3.dcd()
>>> a.nextframe()
>>> saved_frame = a.frame
>>> a.nextframe()
>>> id(a.frame)
136382236
>>> id(saved_frame)
136382236

use saved_frame = self.frame.copy() to make this work.