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New module to analize water dynamics.#300

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orbeckst merged 5 commits intoMDAnalysis:developfrom
alejob:develop
Jun 10, 2015
Merged

New module to analize water dynamics.#300
orbeckst merged 5 commits intoMDAnalysis:developfrom
alejob:develop

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@alejob alejob commented Jun 9, 2015

Now this pull request is able to merge automatically.

This module has five new analysis methods:
Hydrogen Bond Lifetimes (HBL)
Water Orientation Relaxation (WOR)
Angular Distribution (AD)
Mean Square Displacement (MSD)
Surivival Probability (SP)

The corrections and suggestions has been added.
Thanks for the feedback.

alejob added 3 commits June 2, 2015 14:41
This module have five new analysis methods:
Hydrogen Bond Lifetime (HBL)
Water Orientation Relaxation (WOR)
Angular Distribution (AD)
Mean Square Displacement (MSD)
Surivival Probability (SP)
Documentation fixed and updated.
Conflicts:
	testsuite/MDAnalysisTests/datafiles.py
	testsuite/MDAnalysisTests/test_analysis.py
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alejob commented Jun 9, 2015

I'm solving the problem...

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@alejob looks good, just do the following:

  • In the docs, add

    .. versionadded:: 0.11.0
    

    to the top of the module docs and to the bottom of the class docs of each class.

  • Add an entry to CHANGELOG under Enhancements and add your user name alejob as a contributor to the newest release. (You are already in AUTHORS.)

I don't know if you can amend this pull request or if you need a new one but just mention me in your comments so that I am directly notified and then I can do the merge (provided tests still pass).

@orbeckst orbeckst self-assigned this Jun 10, 2015
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alejob commented Jun 10, 2015

Hi @orbeckst, it's done.

I have a question, in CHANGELOG apparently there is a mistake, because there is a 0.10.1 version. I followed the rule number 3 (don't ever delete anything) and I didn't touch that part of the LOG.

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On 10 Jun, 2015, at 13:08, Alejandro Bernardin wrote:

Hi @orbeckst, it's done.

I have a question, in CHANGELOG apparently there is a mistake, because there is a 0.10.1 version. I followed the rule number 3 (don't ever delete anything) and didn't touch that part of the LOG.

Don't worry about the 10.0.1, it will be changed.

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@alejob : Thank you for the contribution, it will be in 0.11.0 :-)

orbeckst added a commit that referenced this pull request Jun 10, 2015
New module to analyze water dynamics.

See:

Araya-Secchi, R., Tomas Perez-Acle, Seung-gu Kang, Tien Huynh, Alejandro Bernardin, 
Yerko Escalona, Jose-Antonio Garate, Agustin D. Martinez, 
Isaac E. Garcia, Juan C. Saez, Ruhong Zhou (2014). Characterization of a novel water pocket 
inside the human Cx26 hemichannel structure. Biophysical Journal, 107(3), 599-612.
@orbeckst orbeckst merged commit 61070c1 into MDAnalysis:develop Jun 10, 2015
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alejob commented Jun 10, 2015

Thanks you @orbeckst and @richardjgowers for your feedback.

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Congrats on getting #300 , very cool code too!

jennaswa added a commit to jennaswa/mdanalysis that referenced this pull request Sep 15, 2023
Instead of including names of CoC Committee members here, it would be best to move names to the Roles & Responsibilities page when it is up (MDAnalysis#300) and provide a link
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3 participants