Copy steps to new run
Copy steps to a new run.
In HADDOCK3 you can copy successful steps from a run directory to a new directory and use them as starting points for a new run.
Considering the example:
run1/
0_topoaa/
1_rigidbody/
2_caprieval/
3_seletop/
4_flexref/
(etc...)
You can use 4_flexref step folder as a starting point for a new run.
USAGE:
haddock3-copy -r <run_dir> -m <num_modules> -o <new_run_dir>
haddock3-copy -r run1 -m 0 4 -o run2
Where, -m 0 4 will copy 0_topoaa and 4_flexref to <new_run_dir>.
Note: If the new run uses CNS-dependent modules, you also need to copy the folder corresponding to the initial topology creation (the topoaa module).
haddock3-copy will also copy the corresponding files in the data directory and update the file contents in the copied folder such that the information on the run directory and the new step folder names match. The output result of the above commands is:
run2/
0_topoaa/
1_flexref/
Following, you can use the haddock3 command with the –extend-run option to continue a new run:
haddock3 new-config.cfg --extend-run run2
- haddock.clis.cli_cp.cli(ap: ArgumentParser, main: Callable[[...], None]) None[source]
Command-line interface entry point.
- haddock.clis.cli_cp.load_args(ap: ArgumentParser) Namespace[source]
Load argument parser args.
- haddock.clis.cli_cp.main(run_dir: str | Path, modules: list[int], output: str | Path) None[source]
Copy steps from a run directory to a new run directory.
Also updates paths references in step files accordingly.
- Parameters:
run_dir (str or Path) – Path to the original run directory.
modules (list of ints) – List of the integer prefix of the modules to copy.
output (str or Path) – The new run directory to create and where to copy the steps.