[AMBER] pytraj distance image

From: Antoine MARION <amarion.metu.edu.tr>
Date: Mon, 25 Feb 2019 18:53:56 +0300

Dear Amber Community,

I finally decided to port some of my scripts to pytraj (v2.0.3) and judging from my early trials I feel like it is going to be very powerful.
However, I faced a first little issue when calculating distances with PBCs: i.e., minimum image is not applied and the “image” option seems to be ignored.

A quick look in the code lead me to a TODO regarding this feature, so here are my questions:

- I am sure that you are all very busy, but is there any chance that this feature will be added in the near future?

- If not, I don’t mind adding it. I would just appreciate a little guidance to get started so that I can find the few modules I need to modify and follow as best the code’s philosophy.

Thanks in advance.

All the best,

-- Dr. Antoine MARION
Assistant Professor
Doktor Öğretim Üyesi

Department of Chemistry
Middle East Technical University
06800, Ankara, Turkey

Office: O-310
Email: amarion.metu.edu.tr <mailto:amarion.metu.edu.tr>
Phone: +90 312 210 51 44

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Received on Mon Feb 25 2019 - 08:00:03 PST
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