"""
Handles zero filling prefix for module folder names.
To facilitate folder sorting, HADDOCK3 module run folder names have a
integer prefix starting at 0.
Depending on the number of modules of the run, the integer prefix is a
single digit number or multi-digit number (00, 01, 02, 03...).
This gear module contains the "zero filling" logic in HADDOCK 3.
The main class of this module `zerofill` is already instantiated such
that its state can be used and edited throughout the HADDOCK3 library.
Examples
--------
>>> from haddock.gear import zerofill
>>> zerofill.read(modules) # a dictionary containing 11 modules
>>> zerofill.zfnum
2
>>> zerofill.fill("topoaa", 0)
"00_topoaa"
"""
from math import ceil, log10
from typing import Sized
class _ZeroFill:
"""
Register the zero fill number.
Examples
--------
>>> _ZeroFill()
>>> zerofill.read(modules) # a dictionary containing five modules
>>> zerofill.zfnum
1
>>> zerofill.fill("topoaa", 0)
"0_topoaa"
>>> zerofill.fill("rigidbody", 2)
"2_rigidbody"
"""
def __init__(self, zfnum: int = 1) -> None:
self._zfnum = zfnum
return
@property
def zfnum(self) -> int:
"""
The zerofill number.
That is, the number of digits that the numeric prefix has.
""" # noqa: D401
return self._zfnum
def set_zerofill_number(self, num_steps: int) -> None:
"""
Register the zerofill number given a certain number of steps.
Parameters
----------
num_steps : int
The number of steps in the run.
"""
self._zfnum = get_zerofill_for_modules(list(range(num_steps)))
def read(self, modules: Sized) -> None:
"""
Register the zerofill number for current run.
Zero fill number if available through the attribute: `zfnum`.
Parameters
----------
iterable
Usually a dictionary or a list of the modules names.
Any object implementing `len`.
"""
self._zfnum = get_zerofill_for_modules(modules)
def fill(self, name: str, num: int) -> str:
"""
Fill a name with the corresponding zero filling.
Examples
--------
>>> zerofill.zfum
1
>>> zerofill.fill("topoaa", 0)
"0_topoaa"
>>> zerofill.fill("rigidody", 1)
"1_rigidbody"
"""
return make_zero_fill(num, self.zfnum) + "_" + name
zero_fill = _ZeroFill()
[docs]def get_number_of_digits(num: int) -> int:
"""
Get the number of digits of a number.
10 has two digits.
100 has three digits.
"""
# also: return len(str(num)) :-)
return max(ceil(log10(num + 1)), 1)
[docs]def get_zerofill_for_modules(modules: Sized) -> int:
"""
Get a the prefix zerofill for modules.
If there are 5 modules, zerofill digits is 1.
If there are 10 modules, zerofill digits is 1 because counting
starts at 0 (for topoaa).
If there are 100 modules, zerofill digits is 2 because counting
starts at 0 (for topoaa).
This function is used in combination with `zero_fill`.
"""
return get_number_of_digits(len(modules) - 1)
[docs]def make_zero_fill(number: int, digits: int) -> str:
"""Make a number string zero filled to the left."""
return str(number).zfill(digits)