Thanks Torsten,
Problem fixed.
Éric.
On 09/08/2015 02:47 PM, Torsten Sachse wrote:
On Mon, 7 Sep 2015, openbabel-discuss-requ...@lists.sourceforge.net
wrote:
Today's Topics:
2. multiple structures CIF file (?ric Germaneau)
------------------------------
Message: 2
Date: Mon, 07 Sep 2015 11:55:03 +0800
From: ?ric Germaneau <german...@sjtu.edu.cn>
Subject: [Open Babel] multiple structures CIF file
To: openbabel-discuss@lists.sourceforge.net
Message-ID: <55ed0a97.1070...@sjtu.edu.cn>
Content-Type: text/plain; charset="utf-8"
Dear all,
in order to upload my data I'm trying to merge my four CIF structures
into one file.
Can anyone tell me how to proceed ?
Thank you,
?ric.
Hello,
I just tried it and the following worked to combine several xyz-files
into one
cif-file:
obabel -i INTYPE -o cif IN1 IN2 IN3 IN4 IN5 -O OUTFILE
IN1 to IN5 are your input files with filetype INTYPE. But note that
openbabel
might change the file even if your INTYPE is cif already (meaning
obabel -i cif
INCIF -o cif -O OUTCIF) will result in INCIF and OUTCIF not being
exactly the
same. This is because openbabel first reads in the file to some generic
internal format and then writes it out. This means that, for instance,
atom
numbering might change.
If you want to upoload these files unaltered, it might be a better
idea to just
pack them into an archve using tar, for instance (pack: tar -cvzf
archive.tar.gz FILE1 FILE2 .., unpack: tar -xvzf archive.tar.gz)
Cheers and hope this helps,
Torsten
--
Éric Germaneau (艾海克), Specialist
Center for High Performance Computing
Shanghai Jiao Tong University
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
Email:german...@sjtu.edu.cn Mobi:+86-136-4161-6480 http://hpc.sjtu.edu.cn
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