Source code for atomium.data

"""Contains logic for turning data dictionaies into a parsed Python objects."""

from .structures import *

[docs]class File: """When a file is parsed, the result is a ``File``. It contains the structure of interest, as well as meta information. :param str filetype: the type of file that was parsed to make this.""" def __init__(self, filetype): self._filetype = filetype self._models = [] def __repr__(self): return "<{}.{} File>".format(self._code or "", self._filetype) @property def filetype(self): """The filetype that this File was created from, such as .pdb or .cif. :rtype: ``str``""" return self._filetype @property def code(self): """The unique database identifer for this structure. :rtype: ``str``""" return self._code @property def title(self): """The structure's text description. :rtype: ``str``""" return self._title @property def deposition_date(self): """The date the structure was submitted for publication. :rtype: ``datetime.date``""" return self._deposition_date @property def classification(self): """The structure's formal classification. :rtype: ``str``""" return self._classification @property def keywords(self): """The structure's keyword descriptors. :rtype: ``list``""" return self._keywords @property def authors(self): """The structure's authors. :rtype: ``list``""" return self._authors @property def technique(self): """The structure's experimental technique. :rtype: ``str``""" return self._technique @property def source_organism(self): """The structure's original organism. :rtype: ``float``""" return self._source_organism @property def expression_system(self): """The organism the structure was expressed in. :rtype: ``float``""" return self._expression_system @property def resolution(self): """The structure's resolution. :rtype: ``float``""" return self._resolution @property def rvalue(self): """The structure's R-value. :rtype: ``float``""" return self._rvalue @property def rfree(self): """The structure's R-free value. :rtype: ``float``""" return self._rfree @property def assemblies(self): """The structure's biological assembly instructions. :rtype: ``list``""" return self._assemblies @property def models(self): """The structure's models. :rtype: ``list``""" return self._models @property def model(self): """The structure's first model (and only model if it has only one). :rtype: ``Model``""" return self._models[0] def generate_assembly(self, id): m = self._models[0] for assembly in self._assemblies: if assembly["id"] == id: break else: raise ValueError(f"No assembly with ID {id}") all_structures = [] for t in assembly["transformations"]: structures = {} for chain_id in t["chains"]: for obj in list(m.chains()) + list(m.ligands() | m.waters()): if obj._internal_id == chain_id: copy = obj.copy() if isinstance(copy, Ligand): copy._chain = structures.get(obj.chain) structures[obj] = copy atoms = set() for s in structures.values(): atoms.update(s.atoms()) Atom.transform_atoms(t["matrix"], *atoms) Atom.translate_atoms(t["vector"], *atoms) all_structures += structures.values() return Model(*all_structures)
[docs]def data_dict_to_file(data_dict, filetype): """Turns an atomium data dictionary into a :py:class:`.File`. :param dict data_dict: the data dictionary to parse. :param str filetype: the file type that is being converted. :rtype: ``File``""" f = File(filetype) for key in data_dict.keys(): if key != "models": for subkey, value in data_dict[key].items(): setattr(f, "_" + subkey, value) f._models = [model_dict_to_model(m) for m in data_dict["models"]] return f
[docs]def model_dict_to_model(model_dict): """Takes a model dictionary and turns it into a fully processed :py:class:`.Model` object. :param dict model_dict: the model dictionary. :rtype: ``Model``""" chains = create_chains(model_dict) ligands = create_ligands(model_dict, chains) waters = create_ligands(model_dict, chains, water=True) model = Model(*(chains + ligands + waters)) return model
[docs]def create_chains(model_dict): """Creates a list of :py:class:`.Chain` objects from a model dictionary. :param dict model_dict: the model dictionary. :rtype: ``list``""" chains = [] for chain_id, chain in model_dict["polymer"].items(): res = [create_het(r, i) for i, r in sorted( chain["residues"].items(), key=lambda x: x[1]["number"] )] for res1, res2 in zip(res[:-1], res[1:]): res1._next, res2._previous = res2, res1 chains.append(Chain(*res, id=chain_id, internal_id=chain["internal_id"], sequence=chain["sequence"])) return chains
[docs]def create_ligands(model_dict, chains, water=False): """Creates a list of :py:class:`.Ligand` objects from a model dictionary. :param dict model_dict: the model dictionary. :param list chains: a list of :py:class:`.Chain` objects to assign by ID. :param bool water: if `True``, water ligands will be made. :rtype: ``list``""" ligs = [] for lig_id, lig in model_dict["water" if water else "non-polymer"].items(): chain = None for c in chains: if c._id == lig["polymer"]: chain = c break ligs.append(create_het(lig, lig_id, ligand=True, chain=chain, water=water)) return ligs
[docs]def create_het(d, id, ligand=False, chain=None, water=False): """Creates a :py:class:`.Residue` or :py:class:`.Ligand` from some atom-containing dictionary. If there is multiple occupancy, only one position will be used. :param dict d: the dictionary to parse. :param str id: the ID of the structure to make. :param bool ligand: if ``True`` a ligand will be made, not a residue. :param Chain chain: the :py:class:`.Chain` to assign if a ligand. :param bool water: if ``True``, the ligand will be a water ligand. :rtype: ``Residue`` or ``Ligand``""" alt_loc = None if any([atom["occupancy"] < 1 for atom in d["atoms"].values()]): if any([atom["alt_loc"] for atom in d["atoms"].values()]): alt_loc = sorted([atom["alt_loc"] for atom in d["atoms"].values() if atom["alt_loc"]])[0] atoms = [atom_dict_to_atom(a, i) for i, a in d["atoms"].items() if a["occupancy"] == 1 or a["alt_loc"] is None or a["alt_loc"] == alt_loc] if ligand: return Ligand(*atoms, id=id, name=d["name"], chain=chain, internal_id=d["internal_id"], water=water) else: return Residue(*atoms, id=id, name=d["name"])
[docs]def atom_dict_to_atom(d, atom_id): """Creates an :py:class:`.Atom` from an atom dictionary. :param dict d: the atom dictionary. :param int id: the atom's ID. :rtype: ``Atom``""" return Atom( d["element"], d["x"], d["y"], d["z"], atom_id, d["name"], d["charge"], d["bvalue"], d["anisotropy"] )
PERIODIC_TABLE = { "H": 1.0079, "HE": 4.0026, "LI": 6.941, "BE": 9.0122, "B": 10.811, "C": 12.0107, "N": 14.0067, "O": 15.9994, "F": 18.9984, "NE": 20.1797, "NA": 22.9897, "MG": 24.305, "AL": 26.9815, "SI": 28.0855, "P": 30.9738, "S": 32.065, "CL": 35.453, "K": 39.0983, "AR": 39.948, "CA": 40.078, "SC": 44.9559, "TI": 47.867, "V": 50.9415, "CR": 51.9961, "MN": 54.938, "FE": 55.845, "NI": 58.6934, "CO": 58.9332, "CU": 63.546, "ZN": 65.39, "GA": 69.723, "GE": 72.64, "AS": 74.9216, "SE": 78.96, "BR": 79.904, "KR": 83.8, "RB": 85.4678, "SR": 87.62, "Y": 88.9059, "ZR": 91.224, "NB": 92.9064, "MO": 95.94, "TC": 98, "RU": 101.07, "RH": 102.9055, "PD": 106.42, "AG": 107.8682, "CD": 112.411, "IN": 114.818, "SN": 118.71, "SB": 121.76, "I": 126.9045, "TE": 127.6, "XE": 131.293, "CS": 132.9055, "BA": 137.327, "LA": 138.9055, "CE": 140.116, "PR": 140.9077, "ND": 144.24, "PM": 145, "SM": 150.36, "EU": 151.964, "GD": 157.25, "TB": 158.9253, "DY": 162.5, "HO": 164.9303, "ER": 167.259, "TM": 168.9342, "YB": 173.04, "LU": 174.967, "HF": 178.49, "TA": 180.9479, "W": 183.84, "RE": 186.207, "OS": 190.23, "IR": 192.217, "PT": 195.078, "AU": 196.9665, "HG": 200.59, "TL": 204.3833, "PB": 207.2, "BI": 208.9804, "PO": 209, "AT": 210, "RN": 222, "FR": 223, "RA": 226, "AC": 227, "PA": 231.0359, "TH": 232.0381, "NP": 237, "U": 238.0289, "AM": 243, "PU": 244, "CM": 247, "BK": 247, "CF": 251, "ES": 252, "FM": 257, "MD": 258, "NO": 259, "RF": 261, "LR": 262, "DB": 262, "BH": 264, "SG": 266, "MT": 268, "RG": 272, "HS": 277 } METALS = [ "LI", "BE", "NA", "MG", "AL", "K", "CA", "SC", "TI", "V", "CR", "MN", "FE", "CO", "NI", "CU", "ZN", "HA", "RB", "SR", "Y", "ZR", "NB", "MO", "TC", "RU", "RH", "PD", "AG", "CD", "IN", "SN", "CS", "BA", "LA", "CE", "PR", "ND", "PM", "SM", "EU", "GD", "TB", "DY", "HO", "ER", "TM", "YB", "LU", "HF", "TA", "W", "RE", "OS", "IR", "PT", "AU", "HG", "TL", "PB", "BI", "PO", "FR", "RA", "AC", "TH", "PA", "U", "NP", "PU", "AM", "CM", "BK", "CF", "ES", "FM", "MD", "NO", "LR", "RF", "DB", "SG", "BH", "HS", "MT", "DS", "RG", "CN", "UUT", "FL", "LV" ] FULL_NAMES = { "GLY": "glycine", "ALA": "alanine", "VAL": "valine", "LEU": "leucine", "ILE": "isoleucine", "MET": "methionine", "PHE": "phenylalanine", "TRP": "tryptophan", "PRO": "proline", "SER": "serine", "THR": "threonine", "CYS": "cysteine", "TYR": "tyrosine", "ASN": "asparagine", "GLN": "glutamine", "ASP": "aspartic acid", "GLU": "glutamic acid", "LYS": "lysine", "ARG": "arginine", "HIS": "histidine", "HOH": "water" } CODES = { "VAL": "V", "ILE": "I", "LEU": "L", "GLU": "E", "GLN": "Q", "ASP": "D", "ASN": "N", "HIS": "H", "TRP": "W", "PHE": "F", "TYR": "Y", "ARG": "R", "LYS": "K", "SER": "S", "THR": "T", "MET": "M", "ALA": "A", "GLY": "G", "PRO": "P", "CYS": "C", "HIP": "H", "HIE": "H", "DA": "A", "DG": "G", "DC": "C", "DT": "T", "A": "A", "G": "G", "C": "C", "U": "U" }