Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

gen_seq incorrect edges from itp #281

Open
fgrunewald opened this issue Oct 19, 2022 · 0 comments
Open

gen_seq incorrect edges from itp #281

fgrunewald opened this issue Oct 19, 2022 · 0 comments
Labels
bug Something isn't working

Comments

@fgrunewald
Copy link
Member

Describe the bug
Gen_seq generates incorrect edges when pairs are present. As gen_seq uses the legacy polyply_parser module to read_itp files it creates edges between residue for example for pair entries. This in turn leads to the sequence graph having many more edges than expected which messes with the actual polyply output.

Command line arguments
Provide all polyply calls and arguments needed to reproduce the issue:

polyply gen_seq -f test.itp -from_file A:test -seq A -o test.json

Expected behavior
Given the test itp below one would expect a liner graph with edges between residues 1-2-3-4-5. But instead one gets a graph with edges between residues [1-2, 1-3, 2-3, 2-4, 3-4, 3-4, 4-5]

Additional Files

[  moleculetype ]
test 3

[ atoms ]
 1 SN0  1  R1  BB2  2  0.0 45.0
 2 SC2  1  R1  BB3  3  0.0 45.0
 3 TN0  2  R2  SC1  4  0.0 45.0
 4 TT2  2  R3  SC2  5  0.0 45.0
 5 TT3  3  R3  SC3  6  0.0 45.0
 6 Q0    3  R4  BB1 13 -1.0 72.0
 7 SN0  4  R4  BB2 14  0.0 45.0
 8 SC2  4  R5  BB3 15  0.0 45.0
[ bonds ]
1 2
2 3
3 4
4 5
5 6
6 7
7 8
[ pairs ]
1 4
2 5
3 6
4 7
5 8
@fgrunewald fgrunewald added the bug Something isn't working label Oct 25, 2022
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
Development

No branches or pull requests

1 participant