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 ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
