import sys

TXT_PROJ_ROOT = "/home/gml/Documents/Master/M1_BIBS/S2/Structurale/"

sys.path.append(TXT_PROJ_ROOT)

from piestruct.utils.customobjs import (ObjDict as odict, Path as path)
from piestruct.utils.customfuncs import udir

import Bio.PDB as pdb
import freesasa
import nglview as nv

proj_root = path(TXT_PROJ_ROOT)

parse_pdb = (
    lambda x: 
    pdb
    .PDBParser(QUIET=True)
    .get_structure(id = x.name.replace(".pdb", ""), file = x.abs )
) # x doit être un fichier de type piestruct.utils.customobjs.Path

pdb_files = proj_root.joinpath("data").dglob("*.pdb")
pdb_files

{'1he8.pdb': PosixPath('/home/gml/Documents/Master/M1_BIBS/S2/Structurale/data/1he8.pdb'),
 '1HE8_AB_c.pdb': PosixPath('/home/gml/Documents/Master/M1_BIBS/S2/Structurale/data/1HE8_AB_c.pdb'),
 '1e8y.pdb': PosixPath('/home/gml/Documents/Master/M1_BIBS/S2/Structurale/data/1e8y.pdb'),
 '121p.pdb': PosixPath('/home/gml/Documents/Master/M1_BIBS/S2/Structurale/data/121p.pdb')}

pdb_files["121p.pdb"].name

'121p.pdb'

(biop_struct := odict({ 
        name.replace(".pdb", ""):  parse_pdb(location) 
        for name, location in pdb_files.items() 
}))

{'1he8': <Structure id=1he8>,
 '1HE8_AB_c': <Structure id=1HE8_AB_c>,
 '1e8y': <Structure id=1e8y>,
 '121p': <Structure id=121p>}

for struct in biop_struct.values():
    print(len(struct))

1
1
1
1

(biop_models := odict({
    name: struct[0] 
    for name, struct in biop_struct.items()
}))

{'1he8': <Model id=0>,
 '1HE8_AB_c': <Model id=0>,
 '1e8y': <Model id=0>,
 '121p': <Model id=0>}

Créer les structures "freesasa"

structures = odict({ 
    name.replace(".pdb", ""): freesasa.Structure(location.abs) 
    for name, location in pdb_files.items() 
})
structures

{'1he8': <freesasa.Structure at 0x7efe43734870>,
 '1HE8_AB_c': <freesasa.Structure at 0x7efe43734120>,
 '1e8y': <freesasa.Structure at 0x7efe437349f0>,
 '121p': <freesasa.Structure at 0x7efe437349c0>}

Calculer les aires

sasas = odict({
    name: freesasa.calc(struct)
    for name, struct in structures.items()
})
sasas

{'1he8': <freesasa.Result at 0x7efe424fd570>,
 '1HE8_AB_c': <freesasa.Result at 0x7efe424fd790>,
 '1e8y': <freesasa.Result at 0x7efe424fd610>,
 '121p': <freesasa.Result at 0x7efe424fd710>}

resid_areas = odict({
    name: sasa.residueAreas()
    for name, sasa in sasas.items()
})

monomere1 = resid_areas["121p"]
monomere2 = resid_areas["1e8y"]

monomere1.keys(), monomere2.keys()

(dict_keys(['A']), dict_keys(['A']))

for value in monomere1["A"].values():
    if value.relativeTotal > 1.0:
        print("Error")

relative_sasas = odict({
    name: odict({
        chain_name: sum(residu.relativeTotal for residu in chain.values())
        for chain_name, chain in entry.items()
    })
    for name, entry in resid_areas.items()
})

for entry, chains in relative_sasas.items():
    if len(chains) > 1:
        chains.update(odict({
            "total": sum(chain for chain in chains.values())
        }))

total_sasas = odict({
    name: odict({
        chain_name: sum(residu.total for residu in chain.values())
        for chain_name, chain in entry.items()
    })
    for name, entry in resid_areas.items()
})

for entry, chains in total_sasas.items():
    if len(chains) > 1:
        chains.update(odict({
            "total": sum(chain for chain in chains.values())
        }))

total_sasas

{'1he8': {'A': 32729.062149104324,
  'B': 7427.585501586975,
  'total': 40156.6476506913},
 '1HE8_AB_c': {'A': 32729.062149104324,
  'B': 7427.585501586975,
  'total': 40156.6476506913},
 '1e8y': {'A': 36797.43189172239},
 '121p': {'A': 8720.956397446842}}

relative_sasas

{'1he8': {'A': 201.56061472864042,
  'B': 45.29767600588998,
  'total': 246.85829073453039},
 '1HE8_AB_c': {'A': 201.56061472864042,
  'B': 45.29767600588998,
  'total': 246.85829073453039},
 '1e8y': {'A': 227.03229561572496},
 '121p': {'A': 53.29124167145358}}

views = odict({
    name: nv.show_biopython(model)
    for name, model in biop_models.items()
})

views["1HE8_AB_c"]

# Surface 
resid_areas["1HE8_AB_c"]["A"]["459"]
resid_areas["1HE8_AB_c"]["B"]["47"]

<freesasa.ResidueArea at 0x7efe423f9400>

# Interface 
resid_areas["1HE8_AB_c"]["A"]["231"]
resid_areas["1HE8_AB_c"]["B"]["39"]

<freesasa.ResidueArea at 0x7efe423f9280>

resid_areas["1HE8_AB_c"]["B"]["39"].relativeTotal

0.32488532749843224

resid_areas["1HE8_AB_c"]["B"]["39"].total

38.44692965616447

{ name: entry.keys() for name, entry in resid_areas.items() }

{'1he8': dict_keys(['A', 'B']),
 '1HE8_AB_c': dict_keys(['A', 'B']),
 '1e8y': dict_keys(['A']),
 '121p': dict_keys(['A'])}

sum(residu.relativeTotal for residu in monomere1["A"].values())

53.29124167145358

sum(sasa.total for sasa in monomere1["A"].values())

8720.956397446842

{
  i: {str(j): j**2 for j in range(8)}
  for i in list("abcd")
} 

{'a': {'0': 0, '1': 1, '2': 4, '3': 9, '4': 16, '5': 25, '6': 36, '7': 49},
 'b': {'0': 0, '1': 1, '2': 4, '3': 9, '4': 16, '5': 25, '6': 36, '7': 49},
 'c': {'0': 0, '1': 1, '2': 4, '3': 9, '4': 16, '5': 25, '6': 36, '7': 49},
 'd': {'0': 0, '1': 1, '2': 4, '3': 9, '4': 16, '5': 25, '6': 36, '7': 49}}

complexe = sasas['1HE8_AB_c'].residueAreas()

complexe.keys()

dict_keys(['A', 'B'])

udir(monomere1["A"]["1"])

['apolar',
 'hasRelativeAreas',
 'mainChain',
 'polar',
 'relativeApolar',
 'relativeMainChain',
 'relativePolar',
 'relativeSideChain',
 'relativeTotal',
 'residueNumber',
 'residueType',
 'sideChain',
 'total']