SPLINE EPR_DISTANCE Constraint Error

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    • September 18, 2018 at 9:39 pm #3005
      Anonymous

        Hello,

        I’m getting an unusal error when using SPLINE EPR_DISTANCE constraints with the score.linuxgccrelease function. I generated some structures ab initio using SPLINE EPR_DISTANCE constraints with rosetta_scripts.linuxgccrelease and I wanted to rescore the binary output file with some different constraint weights using score.linuxgccrelease. However, if my input constraint file (cst_fa_file) to the score.linuxgccrelease release function contains any SPLINE EPR_DISTANCE constraints, I get:

        Starting work on structure: S_00001S_XXX_0001 <— S_00001S

        ERROR: ERROR: reading of AtomPair failed.

        ERROR:: Exit from: src/core/scoring/constraints/ConstraintIO.cc line: 569

        I know that the error is coming from is the SPLINE EPR_DISTANCE constraint, because if I change the constraint from

        AtomPair CB 27 CB 186 SCALARWEIGHTEDFUNC 7.0 SPLINE EPR_DISTANCE 31.0 1.0 0.5

        to

        AtomPair CB 27 CB 186 SCALARWEIGHTEDFUNC 7.0 HARMONIC 31.0 1.0

        then score.linuxgccrelease runs without any issues. I’m using Rosetta 2016.32 if that matters.

        Thanks!

        Marta

      • September 20, 2018 at 2:12 pm #14432
        Anonymous

          In case anyone else encounters this issue, I was able to solve this myself by adding the explicit file path to the RosettaEPR knowledge-based potential into the constraint (which is not necessary for constraints read by the rosetta_scripts.linuxgccrelease function, as described in the User Guide for constraints). So changing this:

          AtomPair CB 27 CB 186 SCALARWEIGHTEDFUNC 7.0 SPLINE EPR_DISTANCE 31.0 1.0 0.5

          to this:

          AtomPair CB 27 CB 186 SCALARWEIGHTEDFUNC 7.0 SPLINE EPR_DISTANCE /opt/nmr/rosetta37/main/database/scoring/constraints/epr_distance_potential.histogram 31.0 1.0 0.5

          score.linuxgccrelease now runs smoothly. 

          Marta

          • September 20, 2018 at 4:19 pm #14439
            Anonymous

              Sorry about that. The SPLINE function definition changes depending on whether or not you have the  -constraints::epr_distance command line option set. With it on, you omit the filename, but without it you need to specify a filename.

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