Script running, but returns no results

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  • This topic has 1 reply, 2 voices, and was last updated 10 years ago by Anonymous.
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    • #1764
      Anonymous

        Hi,
        Sorry for this duplicated topic. I posted it to the wrong place (PyRosetta Script) I think.

        I wrote a simple script to calculate the free energy. The PyRosetta was successfully initiated, but returned me nothing.
        This is my script:

        import rosetta
        rosetta.init()
        import sys

        def deltaG(interface):
        comp = rosetta.pose_from_pdb(interface)

        f = rosetta.ScoreFunction()
        f.set_weight(fa_atr,0.59)
        f.set_weight(fa_rep,0.05)
        f.set_weight(hbond_bb_sc,1)
        f.set_weight(hbond_sc,1)
        f.set_weight(fa_sol,0.37)
        f.set_weight(p_aa_pp,0.29)
        f.set_weight(ref,0.48)

        print “delta G:”, f(comp)
        print f.show(comp)

        def main():
        interface = sys.argv[1]
        deltaG(interface)

        if __name__ == ‘__name__’:
        main()

        And the output is:

        PYROSETTA_DATABASE environment variable was set to: /home/sutr0003/software/rosetta/PyRosetta.ScientificLinux-r55194.64Bit/rosetta_database; using it….
        PyRosetta 3.4.0 [Rosetta-3.4 failed_to_get_id:failed_to_get_id:73188ceda9e170d139244d5ac40f42e4fa7a9520] retrieved from:
        (C) Copyright Rosetta Commons Member Institutions.
        Created in JHU by Sergey Lyskov and PyRosetta Team.

        core.init: Mini-Rosetta version from
        core.init: command: app -database /home/sutr0003/software/rosetta/PyRosetta.ScientificLinux-r55194.64Bit/rosetta_database -ex1 -ex2aro
        core.init: ‘RNG device’ seed mode, using ‘/dev/urandom’, seed=-1198986531 seed_offset=0 real_seed=-1198986531
        core.init.random: RandomGenerator:init: Normal mode, seed=-1198986531 RG_type=mt19937

        Could you please help? Im very new to PyRosetta.
        Thanks,
        Chinh

      • #9518
        Anonymous

          ( Duplicate question to https://www.rosettacommons.org/node/3506 )

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