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<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def run_scwrl(pdb, sequence, path=True): """Runs SCWRL on input PDB strong or path to PDB and a sequence string. Parameters pdb : str PDB string or a path to a P...
if path: with open(pdb, 'r') as inf: pdb = inf.read() pdb = pdb.encode() sequence = sequence.encode() try: with tempfile.NamedTemporaryFile(delete=False) as scwrl_tmp,\ tempfile.NamedTemporaryFile(delete=False) as scwrl_seq,\ tempfile.NamedTem...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def parse_scwrl_out(scwrl_std_out, scwrl_pdb): """Parses SCWRL output and returns PDB and SCWRL score. Parameters scwrl_std_out : str Std out from SCWRL. scwrl_p...
score = re.findall( r'Total minimal energy of the graph = ([-0-9.]+)', scwrl_std_out)[0] # Add temperature factors to SCWRL out split_scwrl = scwrl_pdb.splitlines() fixed_scwrl = [] for line in split_scwrl: if len(line) < 80: line += ' ' * (80 - len(line)) if re....
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def pack_sidechains(pdb, sequence, path=False): """Packs sidechains onto a given PDB file or string. Parameters pdb : str PDB string or a path to a PDB file. seq...
scwrl_std_out, scwrl_pdb = run_scwrl(pdb, sequence, path=path) return parse_scwrl_out(scwrl_std_out, scwrl_pdb)
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def parse_pdb_file(self): """Runs the PDB parser."""
self.pdb_parse_tree = {'info': {}, 'data': { self.state: {}} } try: for line in self.pdb_lines: self.current_line = line record_name = line[:6].strip() ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def proc_atom(self): """Processes an "ATOM" or "HETATM" record."""
atom_data = self.proc_line_coordinate(self.current_line) (at_type, at_ser, at_name, alt_loc, res_name, chain_id, res_seq, i_code, x, y, z, occupancy, temp_factor, element, charge) = atom_data # currently active state a_state = self.pdb_parse_tree['data'][self.state] res...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def make_ampal(self): """Generates an AMPAL object from the parse tree. Notes ----- Will create an `Assembly` if there is a single state in the parese tree or an...
data = self.pdb_parse_tree['data'] if len(data) > 1: ac = AmpalContainer(id=self.id) for state, chains in sorted(data.items()): if chains: ac.append(self.proc_state(chains, self.id + '_state_{}'.fo...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def proc_state(self, state_data, state_id): """Processes a state into an `Assembly`. Parameters state_data : dict Contains information about the state, including...
assembly = Assembly(assembly_id=state_id) for k, chain in sorted(state_data.items()): assembly._molecules.append(self.proc_chain(chain, assembly)) return assembly
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def proc_chain(self, chain_info, parent): """Converts a chain into a `Polymer` type object. Parameters chain_info : (set, OrderedDict) Contains a set of chain la...
hetatom_filters = { 'nc_aas': self.check_for_non_canonical } polymer = False chain_labels, chain_data = chain_info chain_label = list(chain_labels)[0] monomer_types = {x[2] for x in chain_labels if x[2]} if ('P' in monomer_types) and ('N' in monomer_...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def proc_monomer(self, monomer_info, parent, mon_cls=False): """Processes a records into a `Monomer`. Parameters monomer_info : (set, OrderedDict) Labels and dat...
monomer_labels, monomer_data = monomer_info if len(monomer_labels) > 1: raise ValueError( 'Malformed PDB, single monomer id with ' 'multiple labels. {}'.format(monomer_labels)) else: monomer_label = list(monomer_labels)[0] if mon_c...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def generate_antisense_sequence(sequence): """Creates the antisense sequence of a DNA strand."""
dna_antisense = { 'A': 'T', 'T': 'A', 'C': 'G', 'G': 'C' } antisense = [dna_antisense[x] for x in sequence[::-1]] return ''.join(antisense)
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def from_sequence(cls, sequence, phos_3_prime=False): """Creates a DNA duplex from a nucleotide sequence. Parameters sequence: str Nucleotide sequence. phos_3_pr...
strand1 = NucleicAcidStrand(sequence, phos_3_prime=phos_3_prime) duplex = cls(strand1) return duplex
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def from_start_and_end(cls, start, end, sequence, phos_3_prime=False): """Creates a DNA duplex from a start and end point. Parameters start: [float, float, float...
strand1 = NucleicAcidStrand.from_start_and_end( start, end, sequence, phos_3_prime=phos_3_prime) duplex = cls(strand1) return duplex
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def generate_complementary_strand(strand1): """Takes a SingleStrandHelix and creates the antisense strand."""
rise_adjust = ( strand1.rise_per_nucleotide * strand1.axis.unit_tangent) * 2 strand2 = NucleicAcidStrand.from_start_and_end( strand1.helix_end - rise_adjust, strand1.helix_start - rise_adjust, generate_antisense_sequence(strand1.base_sequence), phos_3_pri...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def total_accessibility(in_rsa, path=True): """Parses rsa file for the total surface accessibility data. Parameters in_rsa : str Path to naccess rsa file. path :...
if path: with open(in_rsa, 'r') as inf: rsa = inf.read() else: rsa = in_rsa[:] all_atoms, side_chains, main_chain, non_polar, polar = [ float(x) for x in rsa.splitlines()[-1].split()[1:]] return all_atoms, side_chains, main_chain, non_polar, polar
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def get_aa_code(aa_letter): """ Get three-letter aa code if possible. If not, return None. If three-letter code is None, will have to find this later from the fi...
aa_code = None if aa_letter != 'X': for key, val in standard_amino_acids.items(): if key == aa_letter: aa_code = val return aa_code
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def get_aa_letter(aa_code): """ Get one-letter version of aa_code if possible. If not, return 'X'. Parameters aa_code : str Three-letter amino acid code. Returns...
aa_letter = 'X' for key, val in standard_amino_acids.items(): if val == aa_code: aa_letter = key return aa_letter
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def get_aa_info(code): """Get dictionary of information relating to a new amino acid code not currently in the database. Notes ----- Use this function to get a d...
letter = 'X' # Try to get content from PDBE. url_string = 'http://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/{0}'.format(code) r = requests.get(url_string) # Raise error if content not obtained. if not r.ok: raise IOError("Could not get to url {0}".format(url_string)) # ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def add_amino_acid_to_json(code, description, letter='X', modified=None, force_add=False): """ Add an amino acid to the amino_acids.json file used to populate th...
# If code is already in the dictionary, raise an error if (not force_add) and code in amino_acids_dict.keys(): raise IOError("{0} is already in the amino_acids dictionary, with values: {1}".format( code, amino_acids_dict[code])) # Prepare data to be added. add_code = code add_c...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def from_polymers(cls, polymers): """Creates a `CoiledCoil` from a list of `HelicalHelices`. Parameters polymers : [HelicalHelix] List of `HelicalHelices`. """
n = len(polymers) instance = cls(n=n, auto_build=False) instance.major_radii = [x.major_radius for x in polymers] instance.major_pitches = [x.major_pitch for x in polymers] instance.major_handedness = [x.major_handedness for x in polymers] instance.aas = [x.num_monomers ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def from_parameters(cls, n, aa=28, major_radius=None, major_pitch=None, phi_c_alpha=26.42, minor_helix_type='alpha', auto_build=True): """Creates a `CoiledCoil` ...
instance = cls(n=n, auto_build=False) instance.aas = [aa] * n instance.phi_c_alphas = [phi_c_alpha] * n instance.minor_helix_types = [minor_helix_type] * n if major_pitch is not None: instance.major_pitches = [major_pitch] * n if major_radius is not None: ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def tropocollagen( cls, aa=28, major_radius=5.0, major_pitch=85.0, auto_build=True): """Creates a model of a collagen triple helix. Parameters aa : int, optional...
instance = cls.from_parameters( n=3, aa=aa, major_radius=major_radius, major_pitch=major_pitch, phi_c_alpha=0.0, minor_helix_type='collagen', auto_build=False) instance.major_handedness = ['r'] * 3 # default z-shifts taken from rise_per_residue of collagen helix ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def build(self): """Builds a model of a coiled coil protein using input parameters."""
monomers = [HelicalHelix(major_pitch=self.major_pitches[i], major_radius=self.major_radii[i], major_handedness=self.major_handedness[i], aa=self.aas[i], minor_helix_type=self.mino...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def find_max_rad_npnp(self): """Finds the maximum radius and npnp in the force field. Returns ------- (max_rad, max_npnp): (float, float) Maximum radius and npn...
max_rad = 0 max_npnp = 0 for res, atoms in self.items(): if res != 'KEY': for atom, ff_params in self[res].items(): if max_rad < ff_params[1]: max_rad = ff_params[1] if max_npnp < ff_params[4]: ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def parameter_struct_dict(self): """Dictionary containing PyAtomData structs for the force field."""
if self._parameter_struct_dict is None: self._parameter_struct_dict = self._make_ff_params_dict() elif self.auto_update_f_params: new_hash = hash( tuple([tuple(item) for sublist in self.values() for item in sublist.va...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def run_reduce(input_file, path=True): """ Runs reduce on a pdb or mmol file at the specified path. Notes ----- Runs Reduce programme to add missing protons to a...
if path: input_path = Path(input_file) if not input_path.exists(): print('No file found at', path) return None, None else: pathf = tempfile.NamedTemporaryFile() encoded_input = input_file.encode() pathf.write(encoded_input) pathf.seek(0) ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def reduce_output_path(path=None, pdb_name=None): """Defines location of Reduce output files relative to input files."""
if not path: if not pdb_name: raise NameError( "Cannot save an output for a temporary file without a PDB" "code specified") pdb_name = pdb_name.lower() output_path = Path(global_settings['structural_database']['path'], p...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def output_reduce(input_file, path=True, pdb_name=None, force=False): """Runs Reduce on a pdb or mmol file and creates a new file with the output. Parameters inp...
if path: output_path = reduce_output_path(path=input_file) else: output_path = reduce_output_path(pdb_name=pdb_name) if output_path.exists() and not force: return output_path reduce_mmol, reduce_message = run_reduce(input_file, path=path) if not reduce_mmol: return N...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def output_reduce_list(path_list, force=False): """Generates structure file with protons from a list of structure files."""
output_paths = [] for path in path_list: output_path = output_reduce(path, force=force) if output_path: output_paths.append(output_path) return output_paths
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def assembly_plus_protons(input_file, path=True, pdb_name=None, save_output=False, force_save=False): """Returns an Assembly with protons added by Reduce. Notes ...
from ampal.pdb_parser import convert_pdb_to_ampal if path: input_path = Path(input_file) if not pdb_name: pdb_name = input_path.stem[:4] reduced_path = reduce_output_path(path=input_path) if reduced_path.exists() and not save_output and not force_save: r...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def from_start_and_end(cls, start, end, aa=None, helix_type='alpha'): """Creates a `Helix` between `start` and `end`. Parameters start : 3D Vector (tuple or list...
start = numpy.array(start) end = numpy.array(end) if aa is None: rise_per_residue = _helix_parameters[helix_type][1] aa = int((numpy.linalg.norm(end - start) / rise_per_residue) + 1) instance = cls(aa=aa, helix_type=helix_type) instance.move_to(start=star...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def build(self): """Build straight helix along z-axis, starting with CA1 on x-axis"""
ang_per_res = (2 * numpy.pi) / self.residues_per_turn atom_offsets = _atom_offsets[self.helix_type] if self.handedness == 'l': handedness = -1 else: handedness = 1 atom_labels = ['N', 'CA', 'C', 'O'] if all([x in atom_offsets.keys() for x in atom...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def from_start_and_end(cls, start, end, aa=None, major_pitch=225.8, major_radius=5.07, major_handedness='l', minor_helix_type='alpha', orientation=1, phi_c_alpha=...
start = numpy.array(start) end = numpy.array(end) if aa is None: minor_rise_per_residue = _helix_parameters[minor_helix_type][1] aa = int((numpy.linalg.norm(end - start) / minor_rise_per_residue) + 1) instance = cls( aa=aa, major...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def curve(self): """Curve of the super helix."""
return HelicalCurve.pitch_and_radius( self.major_pitch, self.major_radius, handedness=self.major_handedness)
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def curve_primitive(self): """`Primitive` of the super-helical curve."""
curve = self.curve curve.axis_start = self.helix_start curve.axis_end = self.helix_end coords = curve.get_coords( n_points=(self.num_monomers + 1), spacing=self.minor_rise_per_residue) if self.orientation == -1: coords.reverse() return Primitive.f...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def major_rise_per_monomer(self): """Rise along super-helical axis per monomer."""
return numpy.cos(numpy.deg2rad(self.curve.alpha)) * self.minor_rise_per_residue
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def minor_residues_per_turn(self, minor_repeat=None): """Calculates the number of residues per turn of the minor helix. Parameters minor_repeat : float, optional...
if minor_repeat is None: minor_rpt = _helix_parameters[self.minor_helix_type][0] else: # precession angle in radians precession = self.curve.t_from_arc_length( minor_repeat * self.minor_rise_per_residue) if self.orientation == -1: ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def build(self): """Builds the `HelicalHelix`."""
helical_helix = Polypeptide() primitive_coords = self.curve_primitive.coordinates helices = [Helix.from_start_and_end(start=primitive_coords[i], end=primitive_coords[i + 1], helix_type=self.minor_helix_type,...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def rotate_monomers(self, angle, radians=False): """ Rotates each Residue in the Polypeptide. Notes ----- Each monomer is rotated about the axis formed between i...
if radians: angle = numpy.rad2deg(angle) for i in range(len(self.primitive) - 1): axis = self.primitive[i + 1]['CA'] - self.primitive[i]['CA'] point = self.primitive[i]['CA']._vector self[i].rotate(angle=angle, axis=axis, point=point) return
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def side_chain_centres(assembly, masses=False): """ PseudoGroup containing side_chain centres of each Residue in each Polypeptide in Assembly. Notes ----- Each P...
if masses: elts = set([x.element for x in assembly.get_atoms()]) masses_dict = {e: element_data[e]['atomic mass'] for e in elts} pseudo_monomers = [] for chain in assembly: if isinstance(chain, Polypeptide): centres = OrderedDict() for r in chain.get_monomers...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def cluster_helices(helices, cluster_distance=12.0): """ Clusters helices according to the minimum distance between the line segments representing their backbone...
condensed_distance_matrix = [] for h1, h2 in itertools.combinations(helices, 2): md = minimal_distance_between_lines(h1[0]['CA']._vector, h1[-1]['CA']._vector, h2[0]['CA']._vector, h2[-1]['CA']._vector, segments=True) condensed_distance_matrix.append(...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def find_kihs(assembly, hole_size=4, cutoff=7.0): """ KnobIntoHoles between residues of different chains in assembly. Notes ----- A KnobIntoHole is a found when ...
pseudo_group = side_chain_centres(assembly=assembly, masses=False) pairs = itertools.permutations(pseudo_group, 2) kihs = [] for pp_1, pp_2 in pairs: for r in pp_1: close_atoms = pp_2.is_within(cutoff, r) # kihs occur between residue and (hole_size) closest side-chains o...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def find_contiguous_packing_segments(polypeptide, residues, max_dist=10.0): """ Assembly containing segments of polypeptide, divided according to separation of c...
segments = Assembly(assembly_id=polypeptide.ampal_parent.id) residues_in_polypeptide = list(sorted(residues.intersection(set(polypeptide.get_monomers())), key=lambda x: int(x.id))) if not residues_in_polypeptide: return segments # residue_pots contains ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def gen_reference_primitive(polypeptide, start, end): """ Generates a reference Primitive for a Polypeptide given start and end coordinates. Notes ----- Uses the...
prim = polypeptide.primitive q = find_foot(a=start, b=end, p=prim.coordinates[0]) ax = Axis(start=q, end=end) # flip axis if antiparallel to polypeptide_vector if not is_acute(polypeptide_vector(polypeptide), ax.unit_tangent): ax = Axis(start=end, end=q) arc_length = 0 points = [ax....
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def from_helices(cls, assembly, cutoff=7.0, min_helix_length=8): """ Generate KnobGroup from the helices in the assembly - classic socket functionality. Notes --...
cutoff = float(cutoff) helices = Assembly([x for x in assembly.helices if len(x) >= min_helix_length]) if len(helices) <= 1: return None # reassign ampal_parents helices.relabel_polymers([x.ampal_parent.id for x in helices]) for i, h in enumerate(helices): ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def knob_subgroup(self, cutoff=7.0): """ KnobGroup where all KnobsIntoHoles have max_kh_distance <= cutoff. """
if cutoff > self.cutoff: raise ValueError("cutoff supplied ({0}) cannot be greater than self.cutoff ({1})".format(cutoff, self.cutoff)) return KnobGroup(monomers=[x for x in self.get_monomer...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def graph(self): """ Returns MultiDiGraph from kihs. Nodes are helices and edges are kihs. """
g = networkx.MultiDiGraph() edge_list = [(x.knob_helix, x.hole_helix, x.id, {'kih': x}) for x in self.get_monomers()] g.add_edges_from(edge_list) return g
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def filter_graph(g, cutoff=7.0, min_kihs=2): """ Get subgraph formed from edges that have max_kh_distance < cutoff. Parameters g : MultiDiGraph representing KIHs...
edge_list = [e for e in g.edges(keys=True, data=True) if e[3]['kih'].max_kh_distance <= cutoff] if min_kihs > 0: c = Counter([(e[0], e[1]) for e in edge_list]) # list of nodes that share > min_kihs edges with at least one other node. node_list = set(list(itertools.ch...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def get_coiledcoil_region(self, cc_number=0, cutoff=7.0, min_kihs=2): """ Assembly containing only assigned regions (i.e. regions with contiguous KnobsIntoHoles....
g = self.filter_graph(self.graph, cutoff=cutoff, min_kihs=min_kihs) ccs = sorted(networkx.connected_component_subgraphs(g, copy=True), key=lambda x: len(x.nodes()), reverse=True) cc = ccs[cc_number] helices = [x for x in g.nodes() if x.number in cc.nodes...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def daisy_chain_graph(self): """ Directed graph with edges from knob residue to each hole residue for each KnobIntoHole in self. """
g = networkx.DiGraph() for x in self.get_monomers(): for h in x.hole: g.add_edge(x.knob, h) return g
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def knob_end(self): """ Coordinates of the end of the knob residue (atom in side-chain furthest from CB atom. Returns CA coordinates for GLY. """
side_chain_atoms = self.knob_residue.side_chain if not side_chain_atoms: return self.knob_residue['CA'] distances = [distance(self.knob_residue['CB'], x) for x in side_chain_atoms] max_d = max(distances) knob_end_atoms = [atom for atom, d in zip(side_chain_atoms, dis...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def max_knob_end_distance(self): """ Maximum distance between knob_end and each of the hole side-chain centres. """
return max([distance(self.knob_end, h) for h in self.hole])
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def base_install(): """Generates configuration setting for required functionality of ISAMBARD."""
# scwrl scwrl = {} print('{BOLD}{HEADER}Generating configuration files for ISAMBARD.{END_C}\n' 'All required input can use tab completion for paths.\n' '{BOLD}Setting up SCWRL 4.0 (Recommended){END_C}'.format(**text_colours)) scwrl_path = get_user_path('Please provide a path to your...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def optional_install(): """Generates configuration settings for optional functionality of ISAMBARD."""
# reduce print('{BOLD}Setting up Reduce (optional){END_C}'.format(**text_colours)) reduce = {} reduce_path = get_user_path('Please provide a path to your reduce executable.', required=False) reduce['path'] = str(reduce_path) reduce['folder'] = str(reduce_path.parent) if reduce_path else '' ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def pdb(self): """Generates a PDB string for the `PseudoMonomer`."""
pdb_str = write_pdb( [self], ' ' if not self.tags['chain_id'] else self.tags['chain_id']) return pdb_str
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def from_coordinates(cls, coordinates): """Creates a `Primitive` from a list of coordinates."""
prim = cls() for coord in coordinates: pm = PseudoMonomer(ampal_parent=prim) pa = PseudoAtom(coord, ampal_parent=pm) pm.atoms = OrderedDict([('CA', pa)]) prim.append(pm) prim.relabel_all() return prim
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def rise_per_residue(self): """The rise per residue at each point on the Primitive. Notes ----- Each element of the returned list is the rise per residue, at a p...
rprs = [distance(self[i]['CA'], self[i + 1]['CA']) for i in range(len(self) - 1)] rprs.append(None) return rprs
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def sequence(self): """Returns the sequence of the `Polynucleotide` as a string. Returns ------- sequence : str String of the monomer sequence of the `Polynucleo...
seq = [x.mol_code for x in self._monomers] return ' '.join(seq)
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def run_dssp(pdb, path=True, outfile=None): """Uses DSSP to find helices and extracts helices from a pdb file or string. Parameters pdb : str Path to pdb file or...
if not path: if type(pdb) == str: pdb = pdb.encode() try: temp_pdb = tempfile.NamedTemporaryFile(delete=False) temp_pdb.write(pdb) temp_pdb.seek(0) dssp_out = subprocess.check_output( [global_settings['dssp']['path'], temp_...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def extract_solvent_accessibility_dssp(in_dssp, path=True): """Uses DSSP to extract solvent accessibilty information on every residue. Notes ----- For more infor...
if path: with open(in_dssp, 'r') as inf: dssp_out = inf.read() else: dssp_out = in_dssp[:] dssp_residues = [] go = False for line in dssp_out.splitlines(): if go: try: res_num = int(line[5:10].strip()) chain = line[10:1...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def extract_helices_dssp(in_pdb): """Uses DSSP to find alpha-helices and extracts helices from a pdb file. Returns a length 3 list with a helix id, the chain id ...
from ampal.pdb_parser import split_pdb_lines dssp_out = subprocess.check_output( [global_settings['dssp']['path'], in_pdb]) helix = 0 helices = [] h_on = False for line in dssp_out.splitlines(): dssp_line = line.split() try: if dssp_line[4] == 'H': ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def extract_pp_helices(in_pdb): """Uses DSSP to find polyproline helices in a pdb file. Returns a length 3 list with a helix id, the chain id and a dict containi...
t_phi = -75.0 t_phi_d = 29.0 t_psi = 145.0 t_psi_d = 29.0 pph_dssp = subprocess.check_output( [global_settings['dssp']['path'], in_pdb]) dssp_residues = [] go = False for line in pph_dssp.splitlines(): if go: res_num = int(line[:5].strip()) chain...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def main(): """ This will offer a step by step guide to create a new run in TestRail, update tests in the run with results, and close the run """
# Parse command line arguments args = get_args() # Instantiate the TestRail client # Use the CLI argument to identify which project to work with tr = TestRail(project_dict[args.project]) # Get a reference to the current project project = tr.project(project_dict[args.project]) # To cr...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def memory(): """Determine the machine's memory specifications. Returns ------- mem_info : dictonary Holds the current values for the total, free and used memory...
mem_info = {} if platform.linux_distribution()[0]: with open('/proc/meminfo') as file: c = 0 for line in file: lst = line.split() if str(lst[0]) == 'MemTotal:': mem_info['total'] = int(lst[1]) elif str(lst[0])...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def get_chunk_size(N, n): """Given a dimension of size 'N', determine the number of rows or columns that can fit into memory. Parameters N : int The size of one ...
mem_free = memory()['free'] if mem_free > 60000000: chunks_size = int(((mem_free - 10000000) * 1000) / (4 * n * N)) return chunks_size elif mem_free > 40000000: chunks_size = int(((mem_free - 7000000) * 1000) / (4 * n * N)) return chunks_size elif mem_free > 14000000: ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def all_floating_ips(self): """ Lists all of the Floating IPs available on the account. """
if self.api_version == 2: json = self.request('/floating_ips') return json['floating_ips'] else: raise DoError(v2_api_required_str)
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def new_floating_ip(self, **kwargs): """ Creates a Floating IP and assigns it to a Droplet or reserves it to a region. """
droplet_id = kwargs.get('droplet_id') region = kwargs.get('region') if self.api_version == 2: if droplet_id is not None and region is not None: raise DoError('Only one of droplet_id and region is required to create a Floating IP. ' \ 'Set one of ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def destroy_floating_ip(self, ip_addr): """ Deletes a Floating IP and removes it from the account. """
if self.api_version == 2: self.request('/floating_ips/' + ip_addr, method='DELETE') else: raise DoError(v2_api_required_str)
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def assign_floating_ip(self, ip_addr, droplet_id): """ Assigns a Floating IP to a Droplet. """
if self.api_version == 2: params = {'type': 'assign','droplet_id': droplet_id} json = self.request('/floating_ips/' + ip_addr + '/actions', params=params, method='POST') return json['action'] else: raise DoError(v2_api_required_str)
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def unassign_floating_ip(self, ip_addr): """ Unassign a Floating IP from a Droplet. The Floating IP will be reserved in the region but not assigned to a Droplet....
if self.api_version == 2: params = {'type': 'unassign'} json = self.request('/floating_ips/' + ip_addr + '/actions', params=params, method='POST') return json['action'] else: raise DoError(v2_api_required_str)
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def list_floating_ip_actions(self, ip_addr): """ Retrieve a list of all actions that have been executed on a Floating IP. """
if self.api_version == 2: json = self.request('/floating_ips/' + ip_addr + '/actions') return json['actions'] else: raise DoError(v2_api_required_str)
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def get_floating_ip_action(self, ip_addr, action_id): """ Retrieve the status of a Floating IP action. """
if self.api_version == 2: json = self.request('/floating_ips/' + ip_addr + '/actions/' + action_id) return json['action'] else: raise DoError(v2_api_required_str)
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def raw_sign(message, secret): """Sign a message."""
digest = hmac.new(secret, message, hashlib.sha256).digest() return base64.b64encode(digest)
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def get_signature_from_signature_string(self, signature): """Return the signature from the signature header or None."""
match = self.SIGNATURE_RE.search(signature) if not match: return None return match.group(1)
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def get_headers_from_signature(self, signature): """Returns a list of headers fields to sign. According to http://tools.ietf.org/html/draft-cavage-http-signature...
match = self.SIGNATURE_HEADERS_RE.search(signature) if not match: return ['date'] headers_string = match.group(1) return headers_string.split()
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def header_canonical(self, header_name): """Translate HTTP headers to Django header names."""
# Translate as stated in the docs: # https://docs.djangoproject.com/en/1.6/ref/request-response/#django.http.HttpRequest.META header_name = header_name.lower() if header_name == 'content-type': return 'CONTENT-TYPE' elif header_name == 'content-length': r...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def build_dict_to_sign(self, request, signature_headers): """Build a dict with headers and values used in the signature. "signature_headers" is a list of lowerca...
d = {} for header in signature_headers: if header == '(request-target)': continue d[header] = request.META.get(self.header_canonical(header)) return d
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def build_signature(self, user_api_key, user_secret, request): """Return the signature for the request."""
path = request.get_full_path() sent_signature = request.META.get( self.header_canonical('Authorization')) signature_headers = self.get_headers_from_signature(sent_signature) unsigned = self.build_dict_to_sign(request, signature_headers) # Sign string and compare. ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def camel_to_snake_case(string): """Converts 'string' presented in camel case to snake case. e.g.: CamelCase => snake_case """
s = _1.sub(r'\1_\2', string) return _2.sub(r'\1_\2', s).lower()
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def url_assembler(query_string, no_redirect=0, no_html=0, skip_disambig=0): """Assembler of parameters for building request query. Args: query_string: Query to b...
params = [('q', query_string.encode("utf-8")), ('format', 'json')] if no_redirect: params.append(('no_redirect', 1)) if no_html: params.append(('no_html', 1)) if skip_disambig: params.append(('skip_disambig', 1)) return '/?' + urlencode(params)
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def query(query_string, secure=False, container='namedtuple', verbose=False, user_agent=api.USER_AGENT, no_redirect=False, no_html=False, skip_disambig=False): "...
if container not in Hook.containers: raise exc.DuckDuckArgumentError( "Argument 'container' must be one of the values: " "{0}".format(', '.join(Hook.containers))) headers = {"User-Agent": user_agent} url = url_assembler( query_string, no_redirect=no_redirect...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def create(type_dict, *type_parameters): """ Construct a List containing type 'klazz'. """
assert len(type_parameters) == 1 klazz = TypeFactory.new(type_dict, *type_parameters[0]) assert isclass(klazz) assert issubclass(klazz, Object) return TypeMetaclass('%sList' % klazz.__name__, (ListContainer,), {'TYPE': klazz})
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description:
def load_file(filename): "Runs the given scent.py file." mod_name = '.'.join(os.path.basename(filename).split('.')[:-1]) mod_path = os.path.dirname(filename) if mod_name in sys.modules: del sys.modules[mod_name] if mod_path not in set(sys.modules.keys()): sys.path.insert(0, mod_path...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def new(type_dict, type_factory, *type_parameters): """ Create a fully reified type from a type schema. """
type_tuple = (type_factory,) + type_parameters if type_tuple not in type_dict: factory = TypeFactory.get_factory(type_factory) reified_type = factory.create(type_dict, *type_parameters) type_dict[type_tuple] = reified_type return type_dict[type_tuple]
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def wrap(sig): """Convert a Python class into a type signature."""
if isclass(sig) and issubclass(sig, Object): return TypeSignature(sig) elif isinstance(sig, TypeSignature): return sig
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def trigger_modified(self, filepath): """Triggers modified event if the given filepath mod time is newer."""
mod_time = self._get_modified_time(filepath) if mod_time > self._watched_files.get(filepath, 0): self._trigger('modified', filepath) self._watched_files[filepath] = mod_time
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def trigger_created(self, filepath): """Triggers created event if file exists."""
if os.path.exists(filepath): self._trigger('created', filepath)
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def trigger_deleted(self, filepath): """Triggers deleted event if the flie doesn't exist."""
if not os.path.exists(filepath): self._trigger('deleted', filepath)
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def log(self, *message): """ Logs a messate to a defined io stream if available. """
if self._logger is None: return s = " ".join([str(m) for m in message]) self._logger.write(s+'\n') self._logger.flush()
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def in_repo(self, filepath): """ This excludes repository directories because they cause some exceptions occationally. """
filepath = set(filepath.replace('\\', '/').split('/')) for p in ('.git', '.hg', '.svn', '.cvs', '.bzr'): if p in filepath: return True return False
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def _modify_event(self, event_name, method, func): """ Wrapper to call a list's method from one of the events """
if event_name not in self.ALL_EVENTS: raise TypeError(('event_name ("%s") can only be one of the ' 'following: %s') % (event_name, repr(self.ALL_EVENTS))) if not isinstance(func, collections.Callable): ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def _watch_file(self, filepath, trigger_event=True): """Adds the file's modified time into its internal watchlist."""
is_new = filepath not in self._watched_files if trigger_event: if is_new: self.trigger_created(filepath) else: self.trigger_modified(filepath) try: self._watched_files[filepath] = self._get_modified_time(filepath) excep...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def _unwatch_file(self, filepath, trigger_event=True): """ Removes the file from the internal watchlist if exists. """
if filepath not in self._watched_files: return if trigger_event: self.trigger_deleted(filepath) del self._watched_files[filepath]
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def _is_modified(self, filepath): """ Returns True if the file has been modified since last seen. Will return False if the file has not been seen before. """
if self._is_new(filepath): return False mtime = self._get_modified_time(filepath) return self._watched_files[filepath] < mtime
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def loop(self, sleep_time=1, callback=None): """ Goes into a blocking IO loop. If polling is used, the sleep_time is the interval, in seconds, between polls. """
self.log("No supported libraries found: using polling-method.") self._running = True self.trigger_init() self._scan(trigger=False) # put after the trigger if self._warn: print(""" You should install a third-party library so I don't eat CPU. Supported libraries are:...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def run(sniffer_instance=None, wait_time=0.5, clear=True, args=(), debug=False): """ Runs the auto tester loop. Internally, the runner instanciates the sniffer_c...
if sniffer_instance is None: sniffer_instance = ScentSniffer() if debug: scanner = Scanner( sniffer_instance.watch_paths, scent=sniffer_instance.scent, logger=sys.stdout) else: scanner = Scanner( sniffer_instance.watch_paths, scent=sniffer_instan...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def main(sniffer_instance=None, test_args=(), progname=sys.argv[0], args=sys.argv[1:]): """ Runs the program. This is used when you want to run this program stan...
parser = OptionParser(version="%prog " + __version__) parser.add_option('-w', '--wait', dest="wait_time", metavar="TIME", default=0.5, type="float", help="Wait time, in seconds, before possibly rerunning" "tests. (default: %default)") parser...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def set_up(self, test_args=(), clear=True, debug=False): """ Sets properties right before calling run. ``test_args`` The arguments to pass to the test runner. ``...
self.test_args = test_args self.debug, self.clear = debug, clear
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def observe_scanner(self, scanner): """ Hooks into multiple events of a scanner. """
scanner.observe(scanner.ALL_EVENTS, self.absorb_args(self.modules.restore)) if self.clear: scanner.observe(scanner.ALL_EVENTS, self.absorb_args(self.clear_on_run)) scanner.observe(scanner.ALL_EVENTS, self.absorb_args(self._run)) ...
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def clear_on_run(self, prefix="Running Tests:"): """Clears console before running the tests."""
if platform.system() == 'Windows': os.system('cls') else: os.system('clear') if prefix: print(prefix)
<SYSTEM_TASK:> Solve the following problem using Python, implementing the functions described below, one line at a time <END_TASK> <USER_TASK:> Description: def run(self): """ Runs the unit test framework. Can be overridden to run anything. Returns True on passing and False on failure. """
try: import nose arguments = [sys.argv[0]] + list(self.test_args) return nose.run(argv=arguments) except ImportError: print() print("*** Nose library missing. Please install it. ***") print() raise