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Pymol-Scripts / Pymol-script-repo

Collected scripts for Pymol
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Cyspka- "error empty selection" #125

Closed JackSuitor closed 5 months ago

JackSuitor commented 2 years ago

Running the example script included with the cyspka source code results in the following messages for me: 

# Hello, PyMOLers. It should take around 1 minute per residue.
# molecule: 4AKE-A , chain: A, residue: 71.300 18, pH: 7.2 
 Error: Empty Selection

I have been modifying the code to try and determine where the issue is. Print messages inserted before the if NotPopNr == 0: code will run. However, if any code following if NotPopNr == 0: is added, then the script will not run at all and I receive a syntax error.

Any help would be much appreciated.

JackSuitor commented 2 years ago

Through iterative troubleshooting, I have found that the command causing the error message is cmd.get_atom_coords(), which is found in line 176.

speleo3 commented 5 months ago

For the record:

https://github.com/Pymol-Scripts/Pymol-script-repo/blob/ab0762d7cbf5fb004c28791b213ebfc259498345/cyspka.py#L176

speleo3 commented 5 months ago

Fixed in https://github.com/schrodinger/pymol-open-source/pull/323