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tdgrant1 / denss

Calculate electron density from a solution scattering profile
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A value in x_new is above the interpolation range. #7

Closed normcyr closed 5 years ago

normcyr commented 5 years ago

When trying to run denss.all.py with an .out file (GNOM output), I get the following error:

denss.all.py --file MAXS_cut_0-4.out
 Running denss job: 6 / 20 Traceback (most recent call last):
  File "/home/sbio/norm/softwares/denss/venv/bin/denss.all.py", line 178, in <module>
    denss_outputs = pool.map(mapfunc, range(superargs.nmaps))
  File "/usr/lib/python2.7/multiprocessing/pool.py", line 251, in map
    return self.map_async(func, iterable, chunksize).get()
  File "/usr/lib/python2.7/multiprocessing/pool.py", line 567, in get
    raise self._value
ValueError: A value in x_new is above the interpolation range.

Is there something wrong with my .out file?

normcyr commented 5 years ago

The .out file can be downloaded here if it can help:

http://airen.bcm.umontreal.ca/biostruct/data/MAXS_cut_0-4.out

tdgrant1 commented 5 years ago

that's a good question. I used your .out file and it seems to run fine, I can't reproduce the error. What system are you running on?

tdgrant1 commented 5 years ago

also, the error makes me think it might have something to do with the interpolation of the calculated profile to the data points for more accurate estimation of chi^2 values. I added that in a few months ago. we could always just comment out that part if its an issue, I think its only two lines of code maybe.

normcyr commented 5 years ago

What system are you running on?

Linux Debian Stretch, Python 2.7.13 via virtualenv.

normcyr commented 5 years ago

Ah! I found out: I git pull the recent changes but did not recompile via python setup.py install.

After running python setup.py install, everything started fine. My bad, sorry.

Thanks for your quick replies.

tdgrant1 commented 5 years ago

Okay great. Simple fix.

On Thu, Jun 13, 2019 at 5:02 PM Normand Cyr notifications@github.com wrote:

Closed #7 https://github.com/tdgrant1/denss/issues/7.

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