Re: [Avogadro-devel] Avogadro2 Tool Priorities

Hi, I have to agree with Jens here, I would definitely prefer always defaulting to navigate. Being in edit mode when the molecule is empty annoys me a lot because I often start empty, but then paste coordinates directly into the cartesian editor. When I try to rotate the view, I instead draw a

Re: [Avogadro-devel] Avo2 - Downloading from GitHub

On Wed, 8 Jun 2016 16:15:40 -0400 Geoffrey Hutchison wrote: > The problem, of course, was that compiled C++ is hard to distribute > in a cross-platform way. GNU Octave can download and compile its C++ packages automatically. Perhaps it can serve as an example? Regards Jure

Re: [Avogadro-devel] Port spglib to Avogadro2

On Wednesday 20 of August 2014 21:06:56 Defusco III, Albert A wrote: Good afternoon everyone, I am working on getting porting the crystallography extension and space group support into Avogadro 2. What is missing from Avogadro 2 is a look-up of rotation matrices and origin shift vectors for

Re: [Avogadro-devel] Some symmetry operations fail to honor spacegroup setting

On Monday 10 of February 2014 18:31:34 Jure Varlec wrote: With that fixed, using OpenBabel should be OK, provided its conventions match those of Spglib. I will attempt to compare the transformations in the Spglib database with those of OpenBabel. I did the comparison. Most

Re: [Avogadro-devel] Some symmetry operations fail to honor spacegroup setting

On Thursday 06 of February 2014 22:15:28 Geoffrey Hutchison wrote: I'd be happy to work with you on the GUI part of it. CrystalMaker, for example, has a really nice browser version and I've thought it would be nice to have both styles: 1) Set the space group by typing Hall symbol and having

Re: [Avogadro-devel] Some symmetry operations fail to honor spacegroup setting

On Thursday 06 of February 2014 11:15:42 Atsushi Togo wrote: Dear Jure, A) OK. Thanks. B) I'm fine to make a spglib interface to access the database. I will work on that. Then, even if you have database, the design of GUI would be e not easy. At least the designer should know the basic of

Re: [Avogadro-devel] Some symmetry operations fail to honor spacegroup setting

Dear Togo, Good to see you here! I spent the last two days groveling through spglib source looking for the best way to fix Avogadro's spacegroup support. There I learned about Hall symbols, which I didn't know about because The Big Giant Book of Spacegroups™ I have here does not mention them.

Re: [Avogadro-devel] Some symmetry operations fail to honor spacegroup setting

Dear Togo, A) Correct, C strings are null-terminated, meaning that string methods stop on the first null character regardless of buffer size. B) You are right, of course. Shows I'm a newbie :) . But anyway, there should be a way to get at the data. It's up to the user to specify the needed