This might be a way of doing it. Just checking, this is about shape complementarity (sc) in ccp4i. Based on this tutorial, I was able to get sc running on linux from within a folder along with all of its dependencies, I think.
https://clarkkromenaker.com/post/library-dynamic-loading-linux/ You can copy the sc executable from /opt/xtal/ccp4-9/bin/ into your folder. Install patchelf Type: patchelf --print-needed ./sc This says you need the following shared object libraries: libccp4f.so.8.0 libccp4c.so.8.0 libmmdb2.so.0 libgfortran.so.5 libm.so.6 libgcc_s.so.1 libquadmath.so.0 libc.so.6 Copy them into your folder, probably from: /opt/xtal/ccp4-9/lib/ but I can't fully remember. If you type: readelf -d ./sc From the output you can see that sc is going to look for the libraries in: (RPATH) Library rpath: [$ORIGIN/../lib] We can 'patch' the executable to make it look for them in the current folder by typing: patchelf --set-rpath '.' ./sc The readelf command should tell us that it has worked: (RUNPATH) Library runpath: [.] We need to copy a file called sc_radii.lib from: /opt/xtal/ccp4-9/lib/data/ into our folder. Then we need a pdb file in the same folder and we can type: ./sc -n SCRADII ./sc_radii.lib xyzin test.pdb and give it some commands: molecule 1 chain A molecule 2 chain B end and it seems to run as a self-contained bunch of files. I did this with ccp4 turned off (i.e. .bashrc renamed, new shell, etc) but to test it fully I would probably have to uninstall ccp4 and I am tempted not to do that at the moment. Hope that helps a bit. Best wishes, Jon Cooper (Emeritus at UCL) [email protected] Erratum and other hopefully useful things: https://crxp.org.uk Sent with [Proton Mail](https://proton.me/mail/home) secure email. On Saturday, 9 May 2026 at 14:08, Srivastava, Dhiraj <[email protected]> wrote: > Hi > I want to install ccp4 (more specifically shape complementarity) in a > container as a dependency to another software that I have to install in an > apptainer container. I can not install it without container on our HPC. Has > anyone managed to install CCP4 in a container (apptainer or docker) before? I > tried to compile ccp4 from source code but I am not sure which part of source > code should I compile to get shape complementarity working? > > Thank you > Dhiraj > > --------------------------------------------------------------- > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
