Hello Qinhong--
>
> I have a problem in water refinement in setting averageFitSel. Below is my
> output
> file, showing there was something wrong. I'm sure my script worked well in
> version 2.40. This problem only happens when I updated to version 2.44. Is
> there
> any idea how can I fix it? Thanks!
>
> Traceback (most recent call last):
> File "<string>", line 2, in <module>
> File "/opt/xplor-nih-2.44/python/trace.py", line 180, in run
> exec cmd in dict, dict
> File "<string>", line 1, in <module>
> File "wrefine.py", line 149, in <module>
> averageFitSel="(resid 601:640 or resid 653:752) and (name CA or name C or
> name N)",
> File "/opt/xplor-nih-2.44/python/simulationTools.py", line 424, in run
> sim.setAtomPosArr( initCoords )
> File "/opt/xplor-nih-2.44/python/wrappers/simulation.py", line 172, in
> setAtomPosArr
> return _simulation.Simulation_setAtomPosArr(self, *args, **kwargs)
> SystemError: xplor-nih error: FIX: setAtomPosArr: array should have size
> numAtoms
> PyInterp::command: error executing: >execfile('wrefine.py')<
>
I have not been able to reproduce this issue. You might send the
portion of your script which includes calcOneStructure and
StructureLoop.
best regards--
Charles
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