Revert rotate default to before #1022#1242
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orbeckst merged 4 commits intoMDAnalysis:developfrom Mar 16, 2017
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kain88-de
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Mar 13, 2017
| MMTF_gz = resource_filename(__name__, 'data/5KIH.mmtf.gz') | ||
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| ALIGN_BOUND = resource_filename(__name__, 'data/analysis/align_bound.pdb.gz') | ||
| ALIGN_UNBOUND = resource_filename(__name__, 'data/analysis/align_unbound.pdb.gz') |
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Are there any other two protein datafiles we already have and could use for this test? I didn't find any skipping over the list.
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package/MDAnalysis/core/groups.py
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| .. math:: | ||
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| \mathbf{x}' = \mathsf{R}\mathbf{x} | ||
| By default rotates around center of origin ``point=(0, 0, 0)``. |
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Would it be worth adding a comment how to rotate around the COM of the AG as a hint? Ie how to get the behaviour that you wanted to implement as default
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I added in the notes now how once can chose a different rotation center. For my original case it is already good that the paramter list gives me the option and tells me the default is 0, 0, 0
To not break a lot of old code restore the old behavior of rotate to use (0, 0, 0) as center of the rotation.
This aligns a partial universe of two proteins.
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Can I merge? |
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Sure. |
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Fixes #1022
Changes made in this Pull Request:
ag.rotaterotates around 0, 0, 0 again.This version now is good. It keeps old code working and it allows me to quickly check the center of rotation and change it.
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