Hello everyone, Let me start by saying that I am unsure whether this is a question for the gmx-users or gmx-developers mailing list, but here it goes:
I have written a Python/NumPy script that parses the rmsd comparison matrix dumped by g_rms in the .xpm format. However the "nlevels" are not sufficient to give me the desired detail for posterior calculations. Therefore I have decided to forget the .xpm and focus on the binary dump produced by g_rms using the flag -bin. My sole purpose is to fetch the binary rmsd data and pass it into an array, so that I can then do some calculations over it. I am a total newbie in binary file parsing, but I know that I can, for example, use something like "numpy.fromfile" for that purpose. The problem is that I have absolutely no idea of what is the structure of the binary rmsd comparison matrix file. I'm pretty sure that besides the actual data, there are other stamps and stuff being written to the file, with potentially different formats as well. I tried looking at gmx_rms.c but I got lost very quickly. Is there anyone out there that might be able to help me identify the correct structure OR is there any Python or C++ routine capable of doing similar things to what I need? I have no urge in "reinventing the wheel". P.S.: I know that there is the possibility of modifying g_rms itself, but that is not what I'm looking for. Thank you in advance, Best regards, João Henriques -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.