Maximum Number of Constraints

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    • June 17, 2011 at 12:23 pm #952
      Anonymous

        Hello,

        Is it true that there is a maximum number of lines with constraints in the external file that Rosetta can process? This should be around 490.

        I played around with constraint files (trying to reproduce my last error (http://www.rosettacommons.org/content/using-degenerate-protons-rosetta3x) and what I realized was, that Rosetta does read the following file without problems:

        AtomPair CB 2 H 2 BOUNDED 1.5 6.0 0.3
        AtomPair H 3 H 2 BOUNDED 1.5 5.0 0.3
        AtomPair H 3 CB 2 BOUNDED 1.5 7.0 0.3
        .
        .
        [some other 484 constraints]
        .
        .
        Dihedral N 98 CA 98 C 98 N 99 BOUNDED 1.78 2.44 0.3
        Dihedral CA 98 N 99 C 99 CA 99 BOUNDED -2.41 -2.06 0.3
        Dihedral N 99 CA 99 C 99 N 100 BOUNDED 2.57 2.98 0.3
        TEST
        Dihedral CA 99 N 100 C 100 CA 100 BOUNDED -2.27 -1.47 0.3
        Dihedral N 100 CA 100 C 100 N 101 BOUNDED 2.71 3.02 0.3
        .
        .

        The TEST is in line 491. Putting it in line 490 gives the typical Rosetta error message, saying that TEST is not a known ConstraintType. This depends only on the number of lines in the constraint file since comments are also counted.

        I went through some of the obvious candidates (like Constraints.cc or ConstraintIO.cc) but wasn’t able to find a restriction. Since this at least seems reproducible my guess is that only 490 constraints processed.

        How do I change this?

        Best regards and many, many thanks in advance

      • June 21, 2011 at 5:08 pm #5798
        Anonymous

          This is an intriguing find!

          I can duplicate it in my copy of 3.2.1 and am testing to see if it’s present in current developer trunk. I can’t find any code responsible for the behavior. I’ll keep you updated.

        • June 21, 2011 at 5:52 pm #5799
          Anonymous

            OK, I *think* the issue is that the BOUNDED func type is greedy, and is arbitrarily turning every other line into a “tag” for the previous BOUNDED func. Try formatting your lines like this instead:

            Dihedral N 100 CA 100 C 100 N 101 BOUNDED 2.71 3.02 0.3 0.5 TAG

            adding 0.5 and TAG to the end.

            By the way, 489/490 was a red herring, it’s really an evens/odds issue.

          • June 24, 2011 at 7:09 am #5809
            Anonymous

              Thanks for looking into this. It finally solved also the issue I mentioned in my “degenerate protons” thread (see first post for link). Abinitio:relax seems to handle constraints slightly different since it printed an error (core.io.constraints: ERROR: reading of Dihedral failed.), but still proceeded. That got me curious.

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