| """All default parameters used by the framework.""" |
|
|
| import string |
| from importlib.resources import files |
| from pathlib import Path |
|
|
| import yaml |
|
|
| from haddock import core_path |
| from haddock.libs.libutil import get_cns_executable, get_prodrg_exec |
|
|
| cns_exec, cns_exec_linux = get_cns_executable() |
| prodrg_exec, prodrg_param = get_prodrg_exec() |
|
|
| CONTACT_FCC_EXEC = Path(files("haddock").joinpath("bin/contact_fcc")) |
| FAST_RMSDMATRIX_EXEC = Path(files("haddock").joinpath("bin/fast-rmsdmatrix")) |
|
|
| MODULE_PATH_NAME = "step_" |
| """ |
| Module input and generated data will be stored in folder starting by |
| this prefix""" |
|
|
| MODULE_IO_FILE = "io.json" |
| """Default name for exchange module information file""" |
|
|
| MAX_NUM_MODULES = 10000 |
| """Temptative number of max allowed number of modules to execute""" |
|
|
| valid_run_dir_chars = string.ascii_letters + string.digits + "._-/\\" |
|
|
| RUNDIR = "run_dir" |
| """Default run directory name.""" |
|
|
| INTERACTIVE_RE_SUFFIX = "interactive" |
| """Suffix added to interactive haddock3-re runs.""" |
|
|
| ANA_FOLDER = "analysis" |
| """Name of the analysis folder.""" |
|
|
| TRACEBACK_FOLDER = "traceback" |
| """Name of the traceback folder.""" |
|
|
| MODULE_DEFAULT_YAML = "defaults.yaml" |
| """Default name of the yaml default parameters file.""" |
|
|
| CNS_MODULES = ["rigidbody", "flexref", "emscoring", "mdscoring", "mdref", "emref"] |
| """List of CNS modules available in HADDOCK3.""" |
|
|
|
|
| with open(Path(core_path, "mandatory.yaml"), "r") as fin: |
| _ycfg = yaml.safe_load(fin) |
| max_molecules_allowed = _ycfg["molecules"]["maxitems"] |
| del _ycfg |
|
|
