Bug#89051: marked as done (ITP: viewmol -- a graphical front end for computational chemistry programs)
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and subject line Bug#89051: fixed in viewmol 2.3-1
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From: Drew Parsons <dparsons@debian.org>
To: Debian Bug Tracking System <submit@bugs.debian.org>
Subject: ITP: viewmol -- a graphical front end for computational chemistry programs
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Date: Sat, 10 Mar 2001 04:14:30 +1100
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Package: wnpp
Version: N/A; reported 2001-03-10
Severity: wishlist
VIEWMOL is a graphical front end for computational chemistry programs. It is
able to graphically aid in the generation of molecular structures for
computations and to visualize their results. The program's capabilities
include:
Building and editing of molecules
Visualization of the geometry of a molecule
Tracing of a geometry optimization or a MD trajectory
Animation of normal vibrations or to show them as arrows
Drawing of IR, Raman, and inelastic neutron scattering spectra
Drawing of an MO energy level or density of states diagram
Drawing of basis functions, molecular orbitals, and electron densities
Display of forces acting on each atom in a certain configuration
Display of Miller planes in crystals
Calculation of thermodynamic properties for molecules and reactions
Drawings generated by VIEWMOL can be saved as TIFF, HPGL, or
PostScript files
Animations of normal modes can be converted to a video file (MPEG),
e. g. for inclusion into World Wide Web documents (requires
additional programs available on the Internet)
Interface to the freeware ray tracing program RAYSHADE (input
file generation and use of RAYSHADE from within VIEWMOL)
Input and output in a variety of formats, new formats can be
added easily by the user
VIEWMOL includes a Python interpreter for automation.
At present VIEWMOL includes input filters for DISCOVER, DMOL, GAMESS,
GAUSSIAN 9X, GULP, MOPAC, and TURBOMOLE outputs as well as for PDB files
(VIEWMOL is therefore suited as a viewer for structural data on the World
Wide Web). Structures can be saved as MSI car-files, MDL files, and
TURBOMOLE coordinate files. VIEWMOL's file format has been added to BABEL so
that BABEL can serve as an input as well as an output filter for coordinates.
VIEWMOL supports a space ball as input device.
The latest version of viewmol is 2.3.
Upstream source is at http://sourceforge.net/projects/viewmol/ .
Copyright: GNU General Public License, version 2.
My particular interest in viewmol over rasmol, which is already in Debian,
is the support of MSI's .car format. I think there are also other features
in viewmol which don't seem to be available in rasmol, such as editing a
structure, animation of optimisation runs, etc.
Drew Parsons
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From: Drew Parsons <dparsons@debian.org>
To: 89051-close@bugs.debian.org
Subject: Bug#89051: fixed in viewmol 2.3-1
Message-Id: <E14de5G-0008P8-00@auric.debian.org>
Sender: James Troup <troup@auric.debian.org>
Date: Thu, 15 Mar 2001 15:10:54 -0500
Delivered-To: 89051-close@bugs.debian.org
We believe that the bug you reported is fixed in the latest version of
viewmol, which has been installed in the Debian FTP archive:
viewmol_2.3-1.dsc
to pool/main/v/viewmol/viewmol_2.3-1.dsc
viewmol_2.3-1_i386.deb
to pool/main/v/viewmol/viewmol_2.3-1_i386.deb
viewmol_2.3.orig.tar.gz
to pool/main/v/viewmol/viewmol_2.3.orig.tar.gz
viewmol_2.3-1.diff.gz
to pool/main/v/viewmol/viewmol_2.3-1.diff.gz
A summary of the changes between this version and the previous one is
attached.
Thank you for reporting the bug, which will now be closed. If you
have further comments please address them to 89051@bugs.debian.org,
and the maintainer will reopen the bug report if appropriate.
Debian distribution maintenance software
pp.
Drew Parsons <dparsons@debian.org> (supplier of updated viewmol package)
(This message was generated automatically at their request; if you
believe that there is a problem with it please contact the archive
administrators by mailing ftpmaster@debian.org)
-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1
Format: 1.7
Date: Mon, 12 Mar 2001 01:14:55 +1100
Source: viewmol
Binary: viewmol
Architecture: source i386
Version: 2.3-1
Distribution: unstable
Urgency: low
Maintainer: Drew Parsons <dparsons@debian.org>
Changed-By: Drew Parsons <dparsons@debian.org>
Description:
viewmol - A graphical front end for computational chemistry programs.
Closes: 89051
Changes:
viewmol (2.3-1) unstable; urgency=low
.
* Initial Release. Closes: #89051.
* DEFAULTPATH in getrc.c changed from /usr/local/lib/viewmol to
/etc/viewmol. This defined the default value of $VIEWMOLPATH,
where viewmolrc resides.
* Location of supplementary binaries and sources as defined in default
viewmolrc was split into /usr/lib/viewmol (C binaries) and
/usr/share/viewmol (scripts).
* -m486 option deleted from default OPT definition for Linux in
source/getmachine.
Files:
31cda234af9a0575bc7419706a01113f 665 science optional viewmol_2.3-1.dsc
b115c4c90a5b762c9d0ecc140c6cc099 1110109 science optional viewmol_2.3.orig.tar.gz
1b6e85dce2c364b8b06306091c8310a9 6329 science optional viewmol_2.3-1.diff.gz
db80b56a564d8d49e1c7b54d50f3188a 1205210 science optional viewmol_2.3-1_i386.deb
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