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maxscheurer / pycontact

Analysis of non-covalent interactions in MD trajectories
https://pycontact.github.io/
GNU General Public License v3.0
51 stars 12 forks source link

pycontact crashes when trying to write contact data to text file #71

Closed rabbitoh05 closed 4 years ago

rabbitoh05 commented 4 years ago

Hi, I installed pycontact using by downloading the repo and running python setup.py build_ext -i python setup.py install

pyconect version: 1.0.3.dev OS: macbook pro, ios 10.14.6 Python version: 3.7 MDAnalysis version: 0.20.1

Everything works fine except I'm getting the following error when I try to save contact data to a text file. Traceback (most recent call last): File "/Applications/anaconda3/lib/python3.7/site-packages/pycontact-1.0.3.dev0-py3.7-macosx-10.9-x86_64.egg/PyContact/gui/ExportTabWidget.py", line 234, in saveText if isinstance(propertyToAdd, float): UnboundLocalError: local variable 'propertyToAdd' referenced before assignment Abort trap: 6

Thanks for you help. Ken

maxscheurer commented 4 years ago

Hi Ken,

glad the installation and the program work fine in principle. Regarding your problem: That's really weird, I'd have to investigate this further, it's most likely a bug in PyContact.

maxscheurer commented 4 years ago

Ok, so I know what the problem is. It's some ugly part of the code which I wrote a long time ago. The fix should be easy, I'll let you know once it's done.

maxscheurer commented 4 years ago

@rabbitoh05 the issue should be fixed now. I'd advise you to uninstall PyContact pip uninstall pycontact, download the most recent version and install it again.

rabbitoh05 commented 4 years ago

Hi Max,

Thanks. It is working fine now.