Hello Charles,
thank you for helping me with the script.
The error message that I get from running the script is:
X-PLOR>end
Traceback (most recent call last):
File "<string>", line 2, in <module>
File
"/Software/linux/64bit/xplor-nih/3.7.0.1/xplor-nih-3.7.0.1/python/trace.py",
line 180, in run
exec(cmd, dict, dict)
File "<string>", line 212, in <module>
File
"/Software/linux/64bit/xplor-nih/3.7.0.1/xplor-nih-3.7.0.1/python/simulationTools.py",
line 2160, in __init__
if call: s.__call__()
File
"/Software/linux/64bit/xplor-nih/3.7.0.1/xplor-nih-3.7.0.1/python/simulationTools.py",
line 2164, in __call__
p.finalize(caller=s)
File
"/Software/linux/64bit/xplor-nih/3.7.0.1/xplor-nih-3.7.0.1/python/simulationTools.py",
line 1983, in finalize
s.runAction(caller)
File
"/Software/linux/64bit/xplor-nih/3.7.0.1/xplor-nih-3.7.0.1/python/simulationTools.py",
line 1993, in runAction
exec( s.action.replace("VALUE","%e" %s.val),
File "<string>", line 1, in <module>
NameError: name 'ensWeights' is not defined
HEAP: maximum use= 33478921 current use= 24782237
X-PLOR: total CPU time= 20.6001 s
X-PLOR: entry time at 17:15:30 30-Nov-23
X-PLOR: exit time at 17:15:51 30-Nov-23
Thanks for the advice on the ensemble size. The way I run Xplor (with Ne=2) is
by using the command (my only machine has 20 CPUs):
xplor -py -smp 16 -o saxs_struct_ensemble.out saxs_struct_ensemble.py &
(probably not the best way).
Re chi2: I sometimes see quite large discrepancies (especially if I model a
large number of structures). For instance below is the case for Ne=3 and number
of structures=1000 (discrepancies occur less frequently when number or
structure=100):
saxs_struct_ensemble_3_95_0.pdb:REMARK SolnScat xray 1.800 0.002
3.305
saxs_struct_ensemble_3_95_0.pdb:REMARK SolnScat xray-c 2.801 0.002
8.006
saxs_struct_ensemble_3_228_0.pdb:REMARK SolnScat xray 1.166 0.003
1.388
saxs_struct_ensemble_3_228_0.pdb:REMARK SolnScat xray-c 4.186 0.002
17.883
Perhaps that might be the way I run Xplor?
Thank you
Diego
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