Bug 116142 – new ebuild for sginfo-1.01

• Product: Gentoo Linux
• Status: CONFIRMED ---

[Description Jan Marten Simons 2005-12-20 03:06:21 UTC]

DESCRIPTION="A comprehensive Collection of ANSI C Routines for the Handling of
 Space Group Symmetry"
HOMEPAGE="http://82.130.66.13/LFK/software/sginfo/"

crystallographic tool, dependency of LinGX

[Comment 1 Jan Marten Simons 2005-12-20 03:06:57 UTC]

Created attachment 75181 [details]
sginfo-1.01 ebuild

[Comment 2 Donnie Berkholz (RETIRED) 2006-06-23 08:49:25 UTC]

On the homepage it says:

"SgInfo has been superseded by the space group toolbox (sgtbx), which is a part of the open source package Computational Crystallography Toolbox (cctbx)"

So we should probably add cctbx instead ( http://cctbx.sourceforge.net/ ). I'm already sort of working on this, but I'm unfamiliar with scons.

[Comment 3 George Shapovalov (RETIRED) 2006-07-03 07:04:39 UTC]

If this is indeed the situation I agree with Donnie - there is no point in adding the obsoleted package to the tree. However, as an exercise in mentorship, I took a look at the ebuild - it looks clean :). Just one curiosity question: "dobin sginfo" is all there is of "functional" stuff being installed, however the description says: "comprehensive Collection of ANSI C Routines", so I was expecting some kind of library (with headers and stuff), or what is meant here by "collection of routines"?

Anyway, I think this bug should be closed with ?INVALID? (WONTFIX seems even less appropriate, not even mentioning others..) I'll do so if there are no objections - please create a new bug if you prepare an ebuild for cctbx ;).

George

[Comment 4 Jan Marten Simons 2006-07-03 07:55:41 UTC]

You're right, I could install the header, but as no library is built, I thought it's not that useful. There's also some example cgi, which I do not care about in this ebuild, as it's not that uesful imho.
Basically I'd say this package is a collection of routines bundled with some handy demo tool. 
As a library to be linked into new programmes one should use cctbx. But for some older software which interfaces with this app via the cli, it's nice to have the ebuild availiable, too, as I'm not sure, if cctbx does provide a cli with exactly the same style of syntax and output.

The use I take from this tool is just the included cli:

usage: sginfo [options] [SpaceGroupName_or_# [SpaceGroupName_or_#]]
  -Hall|VolA|VolI   select conventions
  -ListTable[=#]    print [parts of] internal table
  -CIF              print internal table in CIF format
  -XYZ              print something like "-x, y+1/2, z"
  -AllXYZ           print all symmetry operations
  -Maple            print symmetry matrices in Maple format
  -Space            print symmetry file for AVS SpaceModule
  -Shelx            print Shelx LATT & SYMM cards
  -Schakal          print Schakal DU & SY cards
  -hklList          print simple hkl listing
  -Standard         compute transformation to "standard" setting
  -UnitCell="a..g"  unit cell constants a, b, c, alpha, beta, gamma
  -v                be more verbose
  -Verify           debug option: verify transformations
  -ClearError       debug option: clear errors and continue

examples: sginfo 68
          sginfo C2/m:c2 -XYZ
          sginfo "Oh^3" -Shelx
          sginfo -Hall "-F 4y 2" -Standard
          sginfo -VolI 15 -VolA 15
          sginfo -ListTable=68

Using this I can quickly lookup some info on a spacegroup without fetching the international tables. And for bash scripting it's quite useful, too.

PS: src-uri of original ebuild is outdated by now.

[Comment 5 George Shapovalov (RETIRED) 2006-07-03 08:05:53 UTC]

Then the description should be changed, to reflect that this is not a library but rather a command-line tool (providing a quick info on crystallographic groups as I understand?).
Is this functionality provided by cctbx? If not, then this ebuild may have a place in the tree afterall..

George