diff --git a/isicle/md.py b/isicle/md.py index 1fa0a18..9fc6e50 100644 --- a/isicle/md.py +++ b/isicle/md.py @@ -10,14 +10,14 @@ from isicle.interfaces import WrapperInterface from isicle.parse import XTBParser -''' +""" Files resulting from an xtb job always run in the same directory that the command is issued in, no matter where the input is. Can direct the .log file, but no other files. -''' +""" def _program_selector(program): - ''' + """ Selects a supported molecular dynamics program for associated simulation. Currently only NWChem has been implemented. @@ -32,19 +32,20 @@ def _program_selector(program): Wrapped functionality of the selected program. Must implement :class:`~isicle.interfaces.MDWrapperInterface`. - ''' + """ - program_map = {'xtb': XTBWrapper, 'rdkit': RDKitWrapper, 'tinker': TINKERWrapper} + program_map = {"xtb": XTBWrapper, "rdkit": RDKitWrapper, "tinker": TINKERWrapper} if program.lower() in program_map.keys(): return program_map[program.lower()]() else: raise ValueError( - '{} not a supported molecular dynamics program.'.format(program)) + "{} not a supported molecular dynamics program.".format(program) + ) -def md(geom, program='xtb', **kwargs): - ''' +def md(geom, program="xtb", **kwargs): + """ Optimize geometry via molecular dyanmics using supplied forcefield and basis set. @@ -58,14 +59,14 @@ def md(geom, program='xtb', **kwargs): result Object containing relevant outputs from the simulation. - ''' + """ # Select program return _program_selector(program).run(geom, **kwargs) class XTBWrapper(XYZGeometry, WrapperInterface): - ''' + """ Wrapper for xtb functionality. Implements :class:`~isicle.interfaces.WrapperInterface` to ensure required methods are exposed. @@ -84,18 +85,17 @@ class XTBWrapper(XYZGeometry, WrapperInterface): job_list : str List of commands for simulation. - ''' + """ - _defaults = ['geom'] + _defaults = ["geom"] _default_value = None def __init__(self, **kwargs): - self.__dict__.update(dict.fromkeys( - self._defaults, self._default_value)) + self.__dict__.update(dict.fromkeys(self._defaults, self._default_value)) self.__dict__.update(**kwargs) def set_geometry(self, geom): - ''' + """ Set :obj:`~isicle.geometry.Geometry` instance for simulation. Parameters @@ -103,7 +103,7 @@ def set_geometry(self, geom): geom : :obj:`~isicle.geometry.Geometry` Molecule representation. - ''' + """ # Assign geometry self.geom = geom @@ -112,8 +112,8 @@ def set_geometry(self, geom): # Save geometry self.save_geometry() - def save_geometry(self, fmt='xyz'): - ''' + def save_geometry(self, fmt="xyz"): + """ Save internal :obj:`~isicle.geometry.Geometry` representation to file. Parameters @@ -122,20 +122,22 @@ def save_geometry(self, fmt='xyz'): Filetype used by xtb. Must be "xyz", "smi", ".inchi", ".mol", ".xyz", ".pdb", ".pkl". - ''' + """ # Path operationspyth self.temp_dir = isicle.utils.mkdtemp() self.fmt = fmt.lower() - geomfile = os.path.join(self.temp_dir, - '{}.{}'.format(self.basename, - self.fmt.lower())) + geomfile = os.path.join( + self.temp_dir, "{}.{}".format(self.basename, self.fmt.lower()) + ) # All other formats isicle.io.save(geomfile, self.geom) self.geom.path = geomfile - def _configure_xtb(self, forcefield='gfn2', optlevel='normal', charge=None, solvation=None): - ''' + def _configure_xtb( + self, forcefield="gfn2", optlevel="normal", charge=None, solvation=None + ): + """ Set command line for xtb simulations. Parameters @@ -152,39 +154,50 @@ def _configure_xtb(self, forcefield='gfn2', optlevel='normal', charge=None, solv Charge of molecular system. Default : 0 (Neutral charge) - ''' + """ # Add base command - s = 'xtb ' + s = "xtb " # Add geometry - s += '{}.{}'.format(self.basename, self.fmt.lower()) + s += "{}.{}".format(self.basename, self.fmt.lower()) # Add optimize tag - s += ' --opt ' + optlevel + ' ' + s += " --opt " + optlevel + " " # Add forcefield - s += '--' + forcefield + ' ' + s += "--" + forcefield + " " # Add optional charge if charge is not None: - s += '--chrg ' + charge + ' ' + s += "--chrg " + charge + " " # Add optional implicit solvation if solvation is not None: - s += '--alpb ' + solvation + ' ' + s += "--alpb " + solvation + " " # Add output - s += '&>' + ' ' + s += "&>" + " " - s += '{}.{}'.format(self.basename, "out") + s += "{}.{}".format(self.basename, "out") return s - def _configure_crest(self, ewin=6, optlevel='Normal', forcefield='gfn2', - protonate=False, deprotonate=False, tautomerize=False, - ion=None, charge=None, dryrun=False, processes=1, - solvation=None, ignore_topology=False): - ''' + def _configure_crest( + self, + ewin=6, + optlevel="Normal", + forcefield="gfn2", + protonate=False, + deprotonate=False, + tautomerize=False, + ion=None, + charge=None, + dryrun=False, + processes=1, + solvation=None, + ignore_topology=False, + ): + """ Set command line for crest simulations. Parameters @@ -215,67 +228,75 @@ def _configure_crest(self, ewin=6, optlevel='Normal', forcefield='gfn2', charge : int Charge of molecular system. Default : 0 (Neutral charge) - ''' + """ # Start base command - s = 'crest ' + s = "crest " # Add geometry - s += str(os.path.join(self.temp_dir, - '{}.{}'.format(self.basename, - self.fmt.lower()))) + s += str( + os.path.join(self.temp_dir, "{}.{}".format(self.basename, self.fmt.lower())) + ) - s += ' ' + s += " " # Add optional tag if protonate: - s += '-protonate ' + s += "-protonate " elif deprotonate: - s += '-deprotonate ' + s += "-deprotonate " elif tautomerize: - s += '-tautomerize ' + s += "-tautomerize " if ion is not None: - s += '-swel ' + ion + ' ' + s += "-swel " + ion + " " if charge is not None: - s += '-chrg ' + str(charge) + ' ' + s += "-chrg " + str(charge) + " " # Add dryrun option if dryrun: - s += '--dryrun ' + s += "--dryrun " # Add energy window - s += '--ewin ' + str(ewin) + ' ' + s += "--ewin " + str(ewin) + " " # Add optlevel - s += '--optlevel ' + optlevel + ' ' + s += "--optlevel " + optlevel + " " # Add forcefield - s += '-' + forcefield + ' ' + s += "-" + forcefield + " " # Add optional solvation if solvation is not None: - s += '--alpb ' + solvation + ' ' + s += "--alpb " + solvation + " " # Number of processes - s += '-T ' + str(processes) + ' ' + s += "-T " + str(processes) + " " if ignore_topology: - s += '--noreftopo ' + s += "--noreftopo " # Add output - s += '&>' + ' ' + s += "&>" + " " - s += os.path.join(self.temp_dir, - '{}.{}'.format(self.basename, - "out")) + s += os.path.join(self.temp_dir, "{}.{}".format(self.basename, "out")) return s - def configure(self, task='optimize', forcefield='gfn2', charge=None, - ewin=6, ion=None, optlevel='Normal', dryrun=False, processes=1, - solvation=None, ignore_topology=False): - ''' + def configure( + self, + task="optimize", + forcefield="gfn2", + charge=None, + ewin=6, + ion=None, + optlevel="Normal", + dryrun=False, + processes=1, + solvation=None, + ignore_topology=False, + ): + """ Generate command line Parameters @@ -300,57 +321,59 @@ def configure(self, task='optimize', forcefield='gfn2', charge=None, charge : int Charge of molecular system. Default : 0 (Neutral charge) - ''' + """ if type(task) == list: - raise TypeError('Initiate one xtb or crest job at a time.') + raise TypeError("Initiate one xtb or crest job at a time.") if type(forcefield) == list: - raise TypeError('Initiate one forcefield at a time.') + raise TypeError("Initiate one forcefield at a time.") if type(optlevel) == list: - raise TypeError('Initiate one opt level at a time.') + raise TypeError("Initiate one opt level at a time.") - if task == 'optimize': - config = self._configure_xtb(optlevel=optlevel, - forcefield=forcefield) + if task == "optimize": + config = self._configure_xtb(optlevel=optlevel, forcefield=forcefield) else: - if task == 'conformer': + if task == "conformer": p, d, t, i = False, False, False, None - elif task == 'protonate': + elif task == "protonate": p, d, t, i = True, False, False, ion - elif task == 'deprotonate': + elif task == "deprotonate": p, d, t, i = False, True, False, ion - elif task == 'tautomerize': + elif task == "tautomerize": p, d, t, i = False, False, True, ion if p is not None: - config = self._configure_crest(ewin=ewin, - optlevel=optlevel, - forcefield=forcefield, - protonate=p, - deprotonate=d, - tautomerize=t, - ion=i, - charge=charge, - dryrun=dryrun, - processes=processes, - solvation=solvation, - ignore_topology=ignore_topology) + config = self._configure_crest( + ewin=ewin, + optlevel=optlevel, + forcefield=forcefield, + protonate=p, + deprotonate=d, + tautomerize=t, + ion=i, + charge=charge, + dryrun=dryrun, + processes=processes, + solvation=solvation, + ignore_topology=ignore_topology, + ) else: raise Error( - 'Task not assigned properly, please choose optimize, conformer, protonate, deprotonate, or tautomerize') + "Task not assigned properly, please choose optimize, conformer, protonate, deprotonate, or tautomerize" + ) self.task = task self.config = config def submit(self): - ''' + """ Run xtb or crest simulation according to configured inputs. - ''' + """ owd = os.getcwd() os.chdir(self.temp_dir) job = self.config @@ -358,25 +381,24 @@ def submit(self): os.chdir(owd) def finish(self): - ''' + """ Parse results, save xtb output files, and clean temporary directory - ''' + """ parser = XTBParser() - parser.load(os.path.join(self.temp_dir, self.basename + '.out')) - self.output = parser.load(os.path.join( - self.temp_dir, self.basename + '.out')) + parser.load(os.path.join(self.temp_dir, self.basename + ".out")) + self.output = parser.load(os.path.join(self.temp_dir, self.basename + ".out")) result = parser.parse() self.__dict__.update(result) for i in self.geom: - i.add___dict__({k: v for k, v in result.items() if k != 'geom'}) + i.add___dict__({k: v for k, v in result.items() if k != "geom"}) i.__dict__.update(basename=self.basename) - if self.task != 'optimize': + if self.task != "optimize": conformerID = 1 for i in self.geom: i.__dict__.update(conformerID=conformerID) @@ -386,7 +408,7 @@ def finish(self): self.geom = self.geom[0] def run(self, geom, **kwargs): - ''' + """ Optimize geometry via density functional theory using supplied functional and basis set. @@ -403,7 +425,7 @@ def run(self, geom, **kwargs): :obj:`~isicle.md.XTBWrapper` Wrapper object containing relevant outputs from the simulation. - ''' + """ # New instance self = XTBWrapper() @@ -423,7 +445,7 @@ def run(self, geom, **kwargs): return self def get_structures(self): - ''' + """ Extract all structures from containing object as a conformational ensemble. Returns @@ -431,33 +453,35 @@ def get_structures(self): :obj:`~isicle.conformers.ConformationalEnsemble` Conformational ensemble. - ''' + """ if isinstance(self.geom, isicle.conformers.ConformationalEnsemble): return self.geom raise TypeError( - 'Object does not contain multiple structures. Use `get_structure` instead.') + "Object does not contain multiple structures. Use `get_structure` instead." + ) def get_structure(self): - ''' + """ Extract structure from containing object. Returns ------- :obj:`~isicle.geometry.XYZGeometry` - Structure instance. + Structure instance. - ''' + """ if isinstance(self.geom, isicle.conformers.ConformationalEnsemble): raise TypeError( - 'Object contains multiple structures. Use `get_structures` instead.') + "Object contains multiple structures. Use `get_structures` instead." + ) return self.geom class RDKitWrapper(Geometry, WrapperInterface): - ''' + """ Wrapper for rdkit functionality. Implements :class:`~isicle.interfaces.WrapperInterface` to ensure required methods are exposed. @@ -476,14 +500,13 @@ class RDKitWrapper(Geometry, WrapperInterface): job_list : str List of commands for simulation. - ''' + """ - _defaults = ['geom'] + _defaults = ["geom"] _default_value = None def __init__(self, **kwargs): - self.__dict__.update(dict.fromkeys( - self._defaults, self._default_value)) + self.__dict__.update(dict.fromkeys(self._defaults, self._default_value)) self.__dict__.update(**kwargs) def set_geometry(self): @@ -504,7 +527,7 @@ def finish(self): class TINKERWrapper(Geometry, WrapperInterface): - ''' + """ Wrapper for TINKER functionality. Implements :class:`~isicle.interfaces.WrapperInterface` to ensure required methods are exposed. @@ -523,77 +546,175 @@ class TINKERWrapper(Geometry, WrapperInterface): job_list : str List of commands for simulation. - ''' + """ - _defaults = ['geom'] + _defaults = ["geom"] _default_value = None def __init__(self, **kwargs): - self.__dict__.update(dict.fromkeys( - self._defaults, self._default_value)) + self.__dict__.update(dict.fromkeys(self._defaults, self._default_value)) self.__dict__.update(**kwargs) - def _convert_to_tinkerxyz(self): - ''' - Convert mol to TINKER XYZ format using code from DP5, Goodman Lab. + """ + Convert mol to TINKER XYZ format using code from DP5, Goodman Lab. Parameters ---------- geom : :obj: `~isicle.geometry.Geometry` Molecule representation. - ''' + """ # getting MMFF values for large atom types - def getMMFF_large_atom_type(mmff_props , atom, m): - - small_to_large_list = [[[]], + def getMMFF_large_atom_type(mmff_props, atom, m): + small_to_large_list = [ + [[]], [[1]], - [[3, "C"], [2,"C=C"]], - [[4,"C=O"], [5,"C=N"], [6,"NC(N)=N"], [7,"CC=O"], [8,"NC=O"], [10,"NC(=O)N"], [11,"OC=O"], [12,"NC(=O)O"], [13,"NC(=O)O"], [14,"OC(=O)O"], [15,"SC=O"], [16,"NC=S"], [17,"C=S(O)O"], [18,"C=S=O"], [19,"SC=S"], [20,"C=P"]], - [[21,"C#[C,N]"], [22,"[C,N,O]=C=[C,N,O]"]], - [[23,"C[H]"], [24,"[Si][H]"]], - [[41,"O"], [25,"OC"], [26,"OC=O"], [27,"OC=C"], [27,"Occ"], [28,"OC=N"], [29,"OC=S"], [31,"ON=O"], [30,"O[N+]([O-])=O"], [36,"OS"], [34,"OSO"], [35,"OS=O"], [33,"OS(O)=O"], [32,"OS(O)(=O)=O"], [40,"OP"], [39,"OPO"], [38,"OP(=O)O"], [37,"OP(=O)(=O)O"]], - [[42,"C=O"], [44,"CC=O"], [43,"NC=O"], [45,"OC=O"], [46,"O=N"], [47,"S=O"], [48,"[C,N]=S=O"]], + [[3, "C"], [2, "C=C"]], + [ + [4, "C=O"], + [5, "C=N"], + [6, "NC(N)=N"], + [7, "CC=O"], + [8, "NC=O"], + [10, "NC(=O)N"], + [11, "OC=O"], + [12, "NC(=O)O"], + [13, "NC(=O)O"], + [14, "OC(=O)O"], + [15, "SC=O"], + [16, "NC=S"], + [17, "C=S(O)O"], + [18, "C=S=O"], + [19, "SC=S"], + [20, "C=P"], + ], + [[21, "C#[C,N]"], [22, "[C,N,O]=C=[C,N,O]"]], + [[23, "C[H]"], [24, "[Si][H]"]], + [ + [41, "O"], + [25, "OC"], + [26, "OC=O"], + [27, "OC=C"], + [27, "Occ"], + [28, "OC=N"], + [29, "OC=S"], + [31, "ON=O"], + [30, "O[N+]([O-])=O"], + [36, "OS"], + [34, "OSO"], + [35, "OS=O"], + [33, "OS(O)=O"], + [32, "OS(O)(=O)=O"], + [40, "OP"], + [39, "OPO"], + [38, "OP(=O)O"], + [37, "OP(=O)(=O)O"], + ], + [ + [42, "C=O"], + [44, "CC=O"], + [43, "NC=O"], + [45, "OC=O"], + [46, "O=N"], + [47, "S=O"], + [48, "[C,N]=S=O"], + ], [[49]], - [[50,"C=N"], [51,"N=N"]], - [[52,"NC=O"], [53,"NC=S"], [54,"NN=C"], [55,"NN=N"]], + [[50, "C=N"], [51, "N=N"]], + [[52, "NC=O"], [53, "NC=S"], [54, "NN=C"], [55, "NN=N"]], [[56]], [[57]], [[58]], [[59]], [[60]], [[61]], - [[62,"S=O"], [63,"S=N"]], - [[64,"O=S=O"], [70,"OSN"], [65,"N-S(=O)=O"], [66,"OS(O)O"], [67,"C"], [68,"OS(O)(O)O"], [69,"CS(O)(O)C"]], + [[62, "S=O"], [63, "S=N"]], + [ + [64, "O=S=O"], + [70, "OSN"], + [65, "N-S(=O)=O"], + [66, "OS(O)O"], + [67, "C"], + [68, "OS(O)(O)O"], + [69, "CS(O)(O)C"], + ], [[71]], [[72]], - [[74,"[H]O"], [73,"[H]OC"], [75,"[H][O-]"]], + [[74, "[H]O"], [73, "[H]OC"], [75, "[H][O-]"]], [[76]], - [[82,"[H]N"], [77,"[H]N(C)C"], [78,"[H]N([H])[H]"], [79,"[H]n1cccc1"], [80,"[H]NO"], [81,"[H][N-]"]], - [[83,"[H]OC=O"], [84,"[H]OP"]], - [[89,"P"], [88,"PO"], [87,"OPO"], [86,"OP(O)O"], [89,"OP(O)(O)O"]], + [ + [82, "[H]N"], + [77, "[H]N(C)C"], + [78, "[H]N([H])[H]"], + [79, "[H]n1cccc1"], + [80, "[H]NO"], + [81, "[H][N-]"], + ], + [[83, "[H]OC=O"], [84, "[H]OP"]], + [[89, "P"], [88, "PO"], [87, "OPO"], [86, "OP(O)O"], [89, "OP(O)(O)O"]], [[90]], - [[91,"[H]N=N"], [92,"[H]N=C"]], - [[102,"[H]N"], [93,"[H]NC=O"], [94,"[H]NC=S"], [95,"[H]NC=C"], [96,"[H]NC=N"], [97,"[H]NN=C"], [98,"[H]NN=N"], [99,"[H]NS=O"], [100,"[H]NP=O"], [101,"HN#[C,N]"]], - [[103,"[H]OC=C"], [104,"[C]OC=N"]], + [[91, "[H]N=N"], [92, "[H]N=C"]], + [ + [102, "[H]N"], + [93, "[H]NC=O"], + [94, "[H]NC=S"], + [95, "[H]NC=C"], + [96, "[H]NC=N"], + [97, "[H]NN=C"], + [98, "[H]NN=N"], + [99, "[H]NS=O"], + [100, "[H]NP=O"], + [101, "[H]N#[C,N]"], + ], + [[103, "[H]OC=C"], [104, "[C]OC=N"]], [[105]], [[106]], - [[107,"[O-]C=O"], [108,"NO"], [109,"ON=O"], [110,"O[N+]([O-])=O"], [111,"[O-][N+]([O-])=O"], [112,"OS"], [113,"OS=O"], [114,"OS(=O)=O"], [115,"OS(=O)(=O)O"], [116,"O=[S-]S"], [117,"OP"], [118,"OPO"], [119,"OP(=O)O"], [120,"OP(=O)(=O))"], [121,"OCl(=O)(=O)[O-]"]], + [ + [107, "[O-]C=O"], + [108, "NO"], + [109, "ON=O"], + [110, "O[N+]([O-])=O"], + [111, "[O-][N+]([O-])=O"], + [112, "OS"], + [113, "OS=O"], + [114, "OS(=O)=O"], + [115, "OS(=O)(=O)O"], + [116, "O=[S-]S"], + [117, "OP"], + [118, "OPO"], + [119, "OP(=O)O"], + [120, "OP(=O)(=O)"], + [121, "OCl(=O)(=O)[O-]"], + ], [[122]], [[123]], - [[124,"[O-]"], [125,"[O-]C=[C,N]"]], - [[126,"[H][N+][H,C][H,C][H,C]"], [127,"C1=[NH+]C=CN1"], [128,"C1=C[NH+]=CC=C1"], [129,"CC(N)=[NH2+]"], [130,"C=[NH2+]"], [131,"NC(N)=[NH2+]"], [132,"[H]N([H])([H])([H])[H]"]], + [[124, "[O-]"], [125, "[O-]C=[C,N]"]], + [ + [126, "[H][N+][H,C][H,C][H,C]"], + [127, "C1=[NH+]C=CN1"], + [128, "C1=C[NH+]=CC=C1"], + [129, "CC(N)=[NH2+]"], + [130, "C=[NH2+]"], + [131, "NC(N)=[NH2+]"], + [132, "[H]N([H])([H])([H])[H]"], + ], [[133]], [[134]], [[135]], - [[136,"NC=C"], [137,"NC=N"], [138,"NC=P"], [139,"NC#C"]], - [[140,"[O-]C=O"], [141,"[S-]C=S"]], + [[136, "NC=C"], [137, "NC=N"], [138, "NC=P"], [139, "NC#C"]], + [[140, "[O-]C=O"], [141, "[S-]C=S"]], [[142]], - [[143,"NS(=O)O"], [144,"NS(=O)(=O)O"], [145,"NP(=O)O"], [146,"NP(=O)(=O)O"], [147,"NC#N"]], + [ + [143, "NS(=O)O"], + [144, "NS(=O)(=O)O"], + [145, "NP(=O)O"], + [146, "NP(=O)(=O)O"], + [147, "NC#N"], + ], [[148]], - [[149,"ON=O"], [150,"O[N+][O-]=O"]], + [[149, "ON=O"], [150, "O[N+][O-]=O"]], [[151]], [[152]], [[153]], @@ -602,10 +723,10 @@ def getMMFF_large_atom_type(mmff_props , atom, m): [[156]], [[157]], [[158]], - [[159,"[N+]=C"], [160,"[N+=N]"]], + [[159, "[N+]=C"], [160, "[N+]=N"]], [[161]], [[162]], - [[163,"NC(N)=[NH2+]"], [164,"[N+]=CN"]], + [[163, "NC(N)=[NH2+]"], [164, "[N+]=CN"]], [[165]], [[166]], [[167]], @@ -619,9 +740,9 @@ def getMMFF_large_atom_type(mmff_props , atom, m): [[175]], [[176]], [[177]], - [[178,"[H]S"], [179,"[H]S=N"], [180,"[H]P"]], - [[181,"SP"], [183,"[S-]"], [182,"[S-]C=S"], [184,"[S-]S(=O)"]], - [[185,"[O-]S=O"], [186,"[O-]S=S"]], + [[178, "[H]S"], [179, "[H]S=N"], [180, "[H]P"]], + [[181, "SP"], [183, "[S-]"], [182, "[S-]C=S"], [184, "[S-]S(=O)"]], + [[185, "[O-]S=O"], [186, "[O-]S=S"]], [[187]], [[188]], [[189]], @@ -629,8 +750,17 @@ def getMMFF_large_atom_type(mmff_props , atom, m): [[191]], [[192]], [[193]], - [[194,"N[N+]1=CNC=C1"], [195,"[H][N+]([H])([H])([H])[H]"], [196,"[H][N+]([H])([H])([H])[H]"], [197,"[H][N+]([H])([H])([H])[H]"]], - [[198,"[H][N+]([H])([H])([H])[H]"],[199,"[H][N+]([H])([H])([H])[H]"],[200,"[H][N+]([H])([H])([H])[H]"]], + [ + [194, "N[N+]1=CNC=C1"], + [195, "[H][N+]([H])([H])([H])[H]"], + [196, "[H][N+]([H])([H])([H])[H]"], + [197, "[H][N+]([H])([H])([H])[H]"], + ], + [ + [198, "[H][N+]([H])([H])([H])[H]"], + [199, "[H][N+]([H])([H])([H])[H]"], + [200, "[H][N+]([H])([H])([H])[H]"], + ], [[-1]], [[-1]], [[-1]], @@ -643,11 +773,12 @@ def getMMFF_large_atom_type(mmff_props , atom, m): [[206]], [[207]], [[208]], - [[209,"[Zn]"], [210,"Zn++"]], + [[209, "[Zn]"], [210, "[Zn++]"]], [[211]], [[212]], [[213]], - [[214]]] + [[214]], + ] MMFF_small_atom_type = mmff_props.GetMMFFAtomType(atom.GetIdx()) MMFF_large_atom_type = small_to_large_list[MMFF_small_atom_type][0][0] @@ -663,34 +794,36 @@ def getMMFF_large_atom_type(mmff_props , atom, m): conf = mol.GetConformer() mmff_props = AllChem.MMFFGetMoleculeProperties(mol) - xyz = '' + xyz = "" # Set header line with number of atoms and basename - xyz += "{:>6} {}\n".format(mol.GetNumAtoms(),self.basename) + xyz += "{:>6} {}\n".format(mol.GetNumAtoms(), self.basename) for atom in mol.GetAtoms(): bond_list = [] attached_atoms = "" for connection in atom.GetNeighbors(): - bond_list.append(connection.GetIdx()+1) + bond_list.append(connection.GetIdx() + 1) bond_list.sort() for connection in bond_list: - attached_atoms += "{:>5}".format(str(connection))+" " - - xyz += "{:>6} {:>2} {:13.6f} {:11.6f} {:11.6f} {:>5} {}\n".format(atom.GetIdx()+1, - atom.GetSymbol(), - list(conf.GetAtomPosition(atom.GetIdx()))[0], - list(conf.GetAtomPosition(atom.GetIdx()))[1], - list(conf.GetAtomPosition(atom.GetIdx()))[2], - getMMFF_large_atom_type(mmff_props , atom, mol), - attached_atoms) - + attached_atoms += "{:>5}".format(str(connection)) + " " + + xyz += "{:>6} {:>2} {:13.6f} {:11.6f} {:11.6f} {:>5} {}\n".format( + atom.GetIdx() + 1, + atom.GetSymbol(), + list(conf.GetAtomPosition(atom.GetIdx()))[0], + list(conf.GetAtomPosition(atom.GetIdx()))[1], + list(conf.GetAtomPosition(atom.GetIdx()))[2], + getMMFF_large_atom_type(mmff_props, atom, mol), + attached_atoms, + ) + return xyz def set_geometry(self, geom): - ''' + """ Set :obj:`~isicle.geometry.Geometry` instance for simulation. Parameters @@ -698,7 +831,7 @@ def set_geometry(self, geom): geom : :obj:`~isicle.geometry.Geometry` Molecule representation. - ''' + """ # Assign geometry self.geom = geom @@ -709,8 +842,8 @@ def set_geometry(self, geom): # Save geometry self.save_geometry() - def save_geometry(self, fmt='xyz'): - ''' + def save_geometry(self, fmt="xyz"): + """ Save internal :obj:`~isicle.geometry.Geometry` representation to file. Parameters @@ -719,30 +852,28 @@ def save_geometry(self, fmt='xyz'): Filetype used by xtb. Must be "xyz", "smi", ".inchi", ".mol", ".xyz", ".pdb", ".pkl". - ''' + """ # Path operationspyth self.temp_dir = isicle.utils.mkdtemp() self.fmt = fmt.lower() - geomfile = os.path.join(self.temp_dir, - '{}.{}'.format(self.basename, - self.fmt.lower())) + geomfile = os.path.join( + self.temp_dir, "{}.{}".format(self.basename, self.fmt.lower()) + ) - with open(geomfile, 'w+') as f: + with open(geomfile, "w+") as f: f.write(self.tinkerxyz) f.close() self.geom.path = geomfile - def configure(self, task='scan', tinker_path='~/tinker'): - - config = tinker_path + '/bin/' + task + ' ' + self.geom.path + ' ' - config += tinker_path + '/params/mmff.prm 0 10 20 0.00001 ' - config += '| tee ./'+self.basename + '.tout' + def configure(self, task="scan", tinker_path="~/tinker"): + config = tinker_path + "/bin/" + task + " " + self.geom.path + " " + config += tinker_path + "/params/mmff.prm 0 10 20 0.00001 " + config += "| tee ./" + self.basename + ".tout" self.config = config def submit(self): - owd = os.getcwd() os.chdir(self.temp_dir) job = self.config @@ -750,22 +881,20 @@ def submit(self): os.chdir(owd) def finish(self): - parser = TINKERParser() - parser.load(os.path.join(self.temp_dir, self.basename + '.tout')) - self.output = parser.load(os.path.join( - self.temp_dir, self.basename + '.tout')) + parser.load(os.path.join(self.temp_dir, self.basename + ".tout")) + self.output = parser.load(os.path.join(self.temp_dir, self.basename + ".tout")) result = parser.parse() self.__dict__.update(result) for i in self.geom: - i.add___dict__({k: v for k, v in result.items() if k != 'geom'}) + i.add___dict__({k: v for k, v in result.items() if k != "geom"}) i.__dict__.update(basename=self.basename) - if self.task != 'optimize': + if self.task != "optimize": conformerID = 1 for i in self.geom: i.__dict__.update(conformerID=conformerID) @@ -775,7 +904,7 @@ def finish(self): self.geom = self.geom[0] def run(self, geom, **kwargs): - ''' + """ Take geometry and conduct specified tasks using TINKER Parameters @@ -791,7 +920,7 @@ def run(self, geom, **kwargs): :obj:`~isicle.md.TINKERWrapper` Wrapper object containing relevant outputs from the simulation. - ''' + """ # New instance self = TINKERWrapper() @@ -811,4 +940,4 @@ def run(self, geom, **kwargs): return self def finish(self): - return \ No newline at end of file + return