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haddocking / haddock3

Official repo of the modular BioExcel version of HADDOCK
https://www.bonvinlab.org/haddock3
Apache License 2.0
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Make `libcns` use all supported restraints #208

Closed rvhonorato closed 2 years ago

rvhonorato commented 2 years ago

Currently libcns supports various restraints but only ambig is written via the prepare_cns_input function, we should thus refactor this function to take all possible restraints into account when preparing the .inp.

Here they should use full paths.

rvhonorato commented 2 years ago

In the modules I see:

ambig_fname = ""
unambig_fname = ""
hbond_fname = ""

There is no

rdc_fname = ""
pcs_fname = ""
dan_fname = ""
dihe_fname = ""

Should these also be defined and used in the .inp @amjjbonvin ?

amjjbonvin commented 2 years ago

Yes better be ready for the rdc and other restraints even if not currently supported.

But the dihedral restraints are already supported.

rvhonorato commented 2 years ago

What is the CNS value name of the dihedral restraints file name?

amjjbonvin commented 2 years ago

dihe_fname

joaomcteixeira commented 2 years ago

I think after #219 this issue will be solved. I made quite drastic changes there.

joaomcteixeira commented 2 years ago

Actually, yes. any _fname you send in the configuration file will be converted to path and copied to run_dir/data/ by prepare_run and will be used by prepare_cns_input function.