Issue plotting results from limited mutation scan using "--no-multimers" option

[seankwhittier]

I have performed a limited mutation scan of a homodimer using a position list and the "--no-multimers" option to prevent simultaneous mutations on each chain. I am trying to plot ddg distributions and heatmaps, using the -q option to specify the position list and the -M flag for no multimers. This gives me the following error:
ERROR: Couldn't open energy file results/interface_ddgs/final_averages/A-B//('VA17',) or file in the wrong format

Without the -M flag I get the following error:
ERROR: Couldn't open energy file results/interface_ddgs/final_averages/A-B//VA17_VB17 or file in the wrong format

Not sure what's happening but it seems like with the -M option it is parsing the position names with parentheses and single quotes. I did not get this error using ddg2pca with the same options. It completed normally.

[mtiberti]

hi @seankwhittier , thank you for reporting this, at first look it does look like a bug.

We'll investigate as soon as possible, if you have more insights in the meantime please let us know

[seankwhittier]

Hi @mtiberti, thanks for the reply. I'm pretty sure the problem is the following code on lines 179-181 of ddg2heatmap and 345-347 of ddg2distribution:

else:
fnames = res_ids_str
res_id_labels = res_ids_str

Looks like res_ids_str is a list of tuples and can't be directly used as fnames. I got the plotting to work in this case by replacing those with the code in the if options.multimers section directly above:

fnames = ["_".join(r) for r in res_ids_str]
res_id_labels = [", ".join(r) for r in res_ids_str]

[mtiberti]

hi @seankwhittier ,

sorry for the long wait - I have implemented a fix for this (the same you recommended) and opened PR #212. I found that the same problem also affected some other post processing tools and so tried to fix it everywhere. We will now test and review - feel free to use, check and comment