Turn off atom renumbering?

When I turn on atom labeling/numbering, Avogadro appears to renumber so that each element starts with #1. I.e., there are atoms C1, N1, etc. I would like the atom numbering preserved as in the input file, for compatibility with other programs. I.e., so there is only one atom #1. Is there a way to do this?

Thanks,
Karl


Dr. Karl K. Irikura
National Institute of Standards and Technology
100 Bureau Drive, mail stop 8320
Gaithersburg, MD 20899-8320
voice: 301-975-2510 fax: 301-975-3670
email: karl.irikura@nist.govmailto:karl.irikura@nist.gov
http://www.nist.gov/mml/csd/informatics_research/index.cfm

In the tab where you select to display the labels ("window preferences"
or something similar), there is an icon of a tool (wrench) close to the
label selector. Clicking on it, you can tune the properties of the
labels as you prefer.

(I’m using v1.1.1, I don’t remember if it was in previous versions like
this)

Javier

El 09/04/15 a las 15:23, Irikura, Karl K. Dr. escribió:

When I turn on atom labeling/numbering, Avogadro appears to renumber
so that each element starts with #1. I.e., there are atoms C1, N1,
etc. I would like the atom numbering preserved as in the input file,
for compatibility with other programs. I.e., so there is only one
atom #1. Is there a way to do this?

Thanks,

Karl


Dr. Karl K. Irikura

National Institute of Standards and Technology

100 Bureau Drive, mail stop 8320

Gaithersburg, MD 20899-8320

voice: 301-975-2510 fax: 301-975-3670

email: karl.irikura@nist.gov mailto:karl.irikura@nist.gov

http://www.nist.gov/mml/csd/informatics_research/index.cfm



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Just a comment: I used to build modified surfaces with no specific atom-numbering order (i.e., if I had to build a carboxy group, on Structure 1 I followed the order COOH, and on Structure 2 COHO), then similar structures didn’t match the atom numbering which I required to.
In my experience I only use .xyz files and try to stick to the original labelled-ordered surface, and Avogadro always respect the original numbering for this files (running on both Vista and Ubuntu).
Salut and success

Thanks, Javier, that is exactly what I needed!

Karl

From: Javier Cerezo [mailto:jcb1@um.es]
Sent: Thursday, April 09, 2015 9:39 AM
To: avogadro-discuss@lists.sourceforge.net
Subject: Re: [Avogadro-Discuss] Turn off atom renumbering?

In the tab where you select to display the labels (“window preferences” or something similar), there is an icon of a tool (wrench) close to the label selector. Clicking on it, you can tune the properties of the labels as you prefer.

(I’m using v1.1.1, I don’t remember if it was in previous versions like this)

Javier
El 09/04/15 a las 15:23, Irikura, Karl K. Dr. escribió:
When I turn on atom labeling/numbering, Avogadro appears to renumber so that each element starts with #1. I.e., there are atoms C1, N1, etc. I would like the atom numbering preserved as in the input file, for compatibility with other programs. I.e., so there is only one atom #1. Is there a way to do this?

Thanks,
Karl


Dr. Karl K. Irikura
National Institute of Standards and Technology
100 Bureau Drive, mail stop 8320
Gaithersburg, MD 20899-8320
voice: 301-975-2510 fax: 301-975-3670
email: karl.irikura@nist.govmailto:karl.irikura@nist.gov
http://www.nist.gov/mml/csd/informatics_research/index.cfm


BPM Camp - Free Virtual Workshop May 6th at 10am PDT/1PM EDT

Develop your own process in accordance with the BPMN 2 standard

Learn Process modeling best practices with Bonita BPM through live exercises

http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual- event?utm_

source=Sourceforge_BPM_Camp_5_6_15&utm_medium=email&utm_campaign=VA_SF


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