"""Represent an Haddock model."""
from haddock.core.typing import FilePath
[docs]class HaddockModel:
"""Represent HADDOCK model."""
def __init__(self, pdb_f: FilePath) -> None:
self.energies = self._load_energies(pdb_f)
@staticmethod
def _load_energies(pdb_f: FilePath) -> dict[str, float]:
energy_dic: dict[str, float] = {}
with open(pdb_f) as fh:
for line in fh.readlines():
if line.startswith('REMARK'):
# TODO: use regex to do this
if 'energies' in line:
energy_values = map(
float,
line.rstrip().split(':')[-1].split(',')
)
total, bonds, angles, improper, dihe, vdw, elec, air, cdih, coup, rdcs, vean, dani, xpcs, rg = energy_values # noqa: E501
energy_dic['total'] = total
energy_dic['bonds'] = bonds
energy_dic['angles'] = angles
energy_dic['improper'] = improper
energy_dic['dihe'] = dihe
energy_dic['vdw'] = vdw
energy_dic['elec'] = elec
energy_dic['air'] = air
energy_dic['cdih'] = cdih
energy_dic['coup'] = coup
energy_dic['rdcs'] = rdcs
energy_dic['vean'] = vean
energy_dic['dani'] = dani
energy_dic['xpcs'] = xpcs
energy_dic['rg'] = rg
if 'buried surface area' in line:
bsa = float(line.rstrip().split(':')[-1])
energy_dic['bsa'] = bsa
if 'Desolvation energy' in line:
desolv = float(line.rstrip().split(':')[-1])
energy_dic['desolv'] = desolv
if 'Symmetry energy' in line:
sym = float(line.rstrip().split(':')[-1])
energy_dic['sym'] = sym
return energy_dic
[docs] def calc_haddock_score(self, **weights: float) -> float:
"""Calculate the haddock score based on the weights and energies."""
weighted_terms: list[float] = []
for key, weight in weights.items():
component_id = key.split('_')[1]
value = self.energies[component_id]
weighted_terms.append(value * weight)
# the haddock score is simply the sum of the weighted terms
haddock_score = sum(weighted_terms)
return haddock_score