Hi there,
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')<
--
Qinhong Yu
Ames' Lab
Department of Chemistry
UC Davis
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