biotite 0.41.2__cp310-cp310-macosx_11_0_arm64.whl → 1.0.0__cp310-cp310-macosx_11_0_arm64.whl

biotite/structure/mechanics.py

@@ -12,17 +12,14 @@ __author__ = "Patrick Kunzmann"
 __all__ = ["mass_center", "gyration_radius"]
 
 import numpy as np
-from .atoms import Atom, AtomArray, AtomArrayStack, coord
-from .util import vector_dot, norm_vector
-from .error import BadStructureError
-from .geometry import distance
-from .info.masses import mass
+from biotite.structure.geometry import distance
+from biotite.structure.info.masses import mass
 
 
 def gyration_radius(array, masses=None):
     """
     Compute the radius/radii of gyration of an atom array or stack.
-    
+
     Parameters
     ----------
     array : AtomArray or AtomArrayStack
@@ -33,7 +30,7 @@ def gyration_radius(array, masses=None):
         Must have the same length as `array`. By default, the standard
         atomic mass for each element is taken.
 
-    
+
     Returns
     -------
     masses : float or ndarray, dtype=float
@@ -46,13 +43,14 @@ def gyration_radius(array, masses=None):
         masses = np.array([mass(element) for element in array.element])
     center = mass_center(array, masses)
     radii = distance(array, center[..., np.newaxis, :])
-    inertia_moment = np.sum(masses * radii*radii, axis=-1)
+    inertia_moment = np.sum(masses * radii * radii, axis=-1)
     return np.sqrt(inertia_moment / np.sum(masses))
 
+
 def mass_center(array, masses=None):
     """
     Calculate the center(s) of mass of an atom array or stack.
-    
+
     Parameters
     ----------
     array : AtomArray or AtomArrayStack
@@ -61,7 +59,7 @@ def mass_center(array, masses=None):
         The masses to use for each atom in the input `array`.
         Must have the same length as `array`. By default, the standard
         atomic mass for each element is taken.
-    
+
     Returns
     -------
     radius : ndarray, ndarray, dtype=float
@@ -72,4 +70,4 @@ def mass_center(array, masses=None):
     """
     if masses is None:
         masses = np.array([mass(element) for element in array.element])
-    return np.sum(masses[:,np.newaxis] * array.coord, axis=-2) / np.sum(masses)
+    return np.sum(masses[:, np.newaxis] * array.coord, axis=-2) / np.sum(masses)

biotite/structure/molecules.py

@@ -12,8 +12,8 @@ __author__ = "Patrick Kunzmann"
 __all__ = ["get_molecule_indices", "get_molecule_masks", "molecule_iter"]
 
 import numpy as np
-from .atoms import AtomArray, AtomArrayStack
-from .bonds import BondList, find_connected
+from biotite.structure.atoms import AtomArray, AtomArrayStack
+from biotite.structure.bonds import BondList, find_connected
 
 
 def get_molecule_indices(array):
@@ -244,8 +244,7 @@ def get_molecule_masks(array):
 
     molecule_indices = get_molecule_indices(bonds)
     molecule_masks = np.zeros(
-        (len(molecule_indices), bonds.get_atom_count()),
-        dtype=bool
+        (len(molecule_indices), bonds.get_atom_count()), dtype=bool
     )
     for i in range(len(molecule_indices)):
         molecule_masks[i, molecule_indices[i]] = True

biotite/structure/pseudoknots.py

@@ -10,9 +10,10 @@ __name__ = "biotite.structure"
 __author__ = "Tom David Müller"
 __all__ = ["pseudoknots"]
 
-import numpy as np
-import networkx as nx
 from itertools import chain, product
+import networkx as nx
+import numpy as np
+
 
 def pseudoknots(base_pairs, scores=None, max_pseudoknot_order=None):
     """
@@ -118,7 +119,7 @@ def pseudoknots(base_pairs, scores=None, max_pseudoknot_order=None):
         return np.array([[]], dtype=np.int32)
 
     # List containing the results
-    results = [np.full(len(base_pairs), -1, dtype='int32')]
+    results = [np.full(len(base_pairs), -1, dtype="int32")]
 
     # if no score array is given, each base pairs' score is one
     if scores is None:
@@ -126,9 +127,7 @@ def pseudoknots(base_pairs, scores=None, max_pseudoknot_order=None):
 
     # Make sure `base_pairs` has the same length as the score array
     if len(base_pairs) != len(scores):
-        raise ValueError(
-            "'base_pair' and 'scores' must have the same shape"
-        )
+        raise ValueError("'base_pair' and 'scores' must have the same shape")
 
     # Split the base pairs in regions
     regions = _find_regions(base_pairs, scores)
@@ -139,7 +138,7 @@ def pseudoknots(base_pairs, scores=None, max_pseudoknot_order=None):
     return np.vstack(results)
 
 
-class _Region():
+class _Region:
     """
     This class represents a paired region.
 
@@ -159,7 +158,7 @@ class _Region():
         The score for each base pair.
     """
 
-    def __init__ (self, base_pairs, region_pairs, scores):
+    def __init__(self, base_pairs, region_pairs, scores):
         # The Start and Stop indices for each Region
         self.start = np.min(base_pairs[region_pairs])
         self.stop = np.max(base_pairs[region_pairs])
@@ -245,19 +244,18 @@ def _find_regions(base_pairs, scores):
 
         # Check if the current base pair belongs to the region that is
         # currently being defined
-        previous_upstream_rank = rank[i-1, 0]
+        previous_upstream_rank = rank[i - 1, 0]
         this_upstream_rank = rank[i, 0]
-        previous_downstream_rank = rank[i-1, 1]
+        previous_downstream_rank = rank[i - 1, 1]
         this_downstream_rank = rank[i, 1]
 
         # if the current base pair belongs to a new region, save the
         # current region and start a new region
-        if ((previous_downstream_rank - this_downstream_rank) != 1 or
-            (this_upstream_rank - previous_upstream_rank) != 1):
-                regions.add(
-                    _Region(base_pairs, np.array(region_pairs), scores)
-                )
-                region_pairs = []
+        if (previous_downstream_rank - this_downstream_rank) != 1 or (
+            this_upstream_rank - previous_upstream_rank
+        ) != 1:
+            regions.add(_Region(base_pairs, np.array(region_pairs), scores))
+            region_pairs = []
 
         # Append the current base pair to the region
         region_pairs.append(original_indices[i])
@@ -296,7 +294,7 @@ def _generate_graphical_representation(regions):
     # Get the region array and a boolean array, where the start of each
     # region is ``True``.
     region_array, (start_stops,) = _get_region_array_for(
-        regions, content=[lambda a : [True, False]], dtype=['bool']
+        regions, content=[lambda a: [True, False]], dtype=["bool"]
     )
 
     # Check each region for conflicts with other regions
@@ -307,15 +305,15 @@ def _generate_graphical_representation(regions):
 
         # Find the index of the stopping of the region in the region
         # array
-        stop = _get_first_occurrence_for(region_array[start+1:], region)
-        stop += (start + 1)
+        stop = _get_first_occurrence_for(region_array[start + 1 :], region)
+        stop += start + 1
 
         # Store regions the current region conflicts with
         conflicts = set()
 
         # Iterate over the regions between the starting and stopping
         # point of the current region
-        for other_region in region_array[start+1:stop]:
+        for other_region in region_array[start + 1 : stop]:
             # If the other region is not already a conflict, add it to
             # the conflict set
             if other_region not in conflicts:
@@ -389,17 +387,17 @@ def _get_region_array_for(regions, content=[], dtype=[]):
         The custom output.
     """
     # region_array and index array
-    region_array = np.empty(len(regions)*2, dtype=_Region)
-    index_array = np.empty(len(regions)*2, dtype='int32')
+    region_array = np.empty(len(regions) * 2, dtype=_Region)
+    index_array = np.empty(len(regions) * 2, dtype="int32")
 
     # Content array for custom return arrays
-    content_list = [None]*len(content)
+    content_list = [None] * len(content)
     for i in range(len(content)):
-        content_list[i] = np.empty(len(regions)*2, dtype=dtype[i])
+        content_list[i] = np.empty(len(regions) * 2, dtype=dtype[i])
 
     # Fill the arrays
     for i, reg in enumerate(regions):
-        indices = [2*i, 2*i+1]
+        indices = [2 * i, 2 * i + 1]
         region_array[indices] = reg
         for c in range(len(content_list)):
             content_list[c][indices] = content[c](reg)
@@ -443,8 +441,8 @@ def _remove_pseudoknots(regions):
         represented as ``set`` of unknotted regions.
     """
     # Create dynamic programming matrix
-    dp_matrix_shape = len(regions)*2, len(regions)*2
-    dp_matrix = np.empty(dp_matrix_shape, dtype='object')
+    dp_matrix_shape = len(regions) * 2, len(regions) * 2
+    dp_matrix = np.empty(dp_matrix_shape, dtype="object")
     dp_matrix_solutions_starts = np.zeros_like(dp_matrix)
     dp_matrix_solutions_stops = np.zeros_like(dp_matrix)
 
@@ -452,9 +450,7 @@ def _remove_pseudoknots(regions):
     # ``region_array`` contains the region objects and ``start_stops``
     # contains the lowest and highest positions of the regions
     region_array, (start_stops,) = _get_region_array_for(
-        regions,
-        [lambda a : (a.start, a.stop)],
-        ['int32']
+        regions, [lambda a: (a.start, a.stop)], ["int32"]
     )
     # Initialise the matrix diagonal with ndarrays of empty frozensets
     for i in range(len(dp_matrix)):
@@ -462,11 +458,11 @@ def _remove_pseudoknots(regions):
 
     # Iterate through the top right half of the dynamic programming
     # matrix
-    for j in range(len(regions)*2):
-        for i in range(j-1, -1, -1):
+    for j in range(len(regions) * 2):
+        for i in range(j - 1, -1, -1):
             solution_candidates = set()
-            left = dp_matrix[i, j-1]
-            bottom = dp_matrix[i+1, j]
+            left = dp_matrix[i, j - 1]
+            bottom = dp_matrix[i + 1, j]
 
             # Add all solutions of the cell to the left
             for solution in left:
@@ -474,24 +470,21 @@ def _remove_pseudoknots(regions):
 
             # Add all solutions of the cell to the bottom
             for solution in bottom:
-               solution_candidates.add(solution)
+                solution_candidates.add(solution)
 
             # Check if i and j are start/end-points of the same region
             if region_array[i] is region_array[j]:
-
                 # Add all solutions from the cell to the bottom left
                 # plus this region
-                bottom_left = dp_matrix[i+1, j-1]
+                bottom_left = dp_matrix[i + 1, j - 1]
                 for solution in bottom_left:
                     solution_candidates.add(solution | set([region_array[i]]))
 
             # Perform additional tests if solution in the left cell and
             # bottom cell both differ from an empty solution
-            if (np.any(left != [frozenset()]) and
-                np.any(bottom != [frozenset()])):
-
-                left_highest = dp_matrix_solutions_stops[i, j-1]
-                bottom_lowest = dp_matrix_solutions_starts[i+1, j]
+            if np.any(left != [frozenset()]) and np.any(bottom != [frozenset()]):
+                left_highest = dp_matrix_solutions_stops[i, j - 1]
+                bottom_lowest = dp_matrix_solutions_starts[i + 1, j]
 
                 # For each pair of solutions check if solutions are
                 # disjoint
@@ -504,11 +497,11 @@ def _remove_pseudoknots(regions):
                             # Both solutions are not disjoint
                             # Add subsolutions
                             for k in range(
-                                np.where(start_stops==lowest)[0][0]-1,
-                                np.where(start_stops==highest)[0][0]+1
+                                np.where(start_stops == lowest)[0][0] - 1,
+                                np.where(start_stops == highest)[0][0] + 1,
                             ):
                                 cell1 = dp_matrix[i, k]
-                                cell2 = dp_matrix[k+1, j]
+                                cell2 = dp_matrix[k + 1, j]
                                 for subsolution1 in cell1:
                                     for subsolution2 in cell2:
                                         solution_candidates.add(
@@ -536,16 +529,12 @@ def _remove_pseudoknots(regions):
             # Add the solutions to the dynamic programming matrix
             dp_matrix[i, j] = solution_candidates
 
-            solution_starts = np.zeros_like(solution_candidates, dtype='int32')
-            solution_stops = np.zeros_like(solution_candidates, dtype='int32')
+            solution_starts = np.zeros_like(solution_candidates, dtype="int32")
+            solution_stops = np.zeros_like(solution_candidates, dtype="int32")
 
             for s, solution in enumerate(solution_candidates):
-                solution_starts[s] = min(
-                    [reg.start for reg in solution], default=-1
-                )
-                solution_stops[s] = max(
-                    [reg.stop for reg in solution], default=-1
-                )
+                solution_starts[s] = min([reg.start for reg in solution], default=-1)
+                solution_stops[s] = max([reg.stop for reg in solution], default=-1)
 
             dp_matrix_solutions_starts[i, j] = solution_starts
             dp_matrix_solutions_stops[i, j] = solution_stops
@@ -586,14 +575,11 @@ def _get_results(regions, results, max_pseudoknot_order, order=0):
 
     # Non-conflicting regions are of the current order:
     index_list_non_conflicting = list(
-            chain(
-                *[region.get_index_array() for region in non_conflicting]
-            )
-        )
+        chain(*[region.get_index_array() for region in non_conflicting])
+    )
     for result in results:
         result[index_list_non_conflicting] = order
 
-
     # If no conflicts remain, the results are complete
     if len(regions) == 0:
         return results
@@ -601,9 +587,10 @@ def _get_results(regions, results, max_pseudoknot_order, order=0):
     # Get the optimal solutions for given regions. Evaluate each clique
     # of mutually conflicting regions seperately
     cliques = [component for component in nx.connected_components(regions)]
-    solutions = [set(chain(*e)) for e in product(
-        *[_remove_pseudoknots(clique) for clique in cliques]
-    )]
+    solutions = [
+        set(chain(*e))
+        for e in product(*[_remove_pseudoknots(clique) for clique in cliques])
+    ]
 
     # Get a copy of the current results for each optimal solution
     results_list = [
@@ -612,16 +599,13 @@ def _get_results(regions, results, max_pseudoknot_order, order=0):
 
     # Evaluate each optimal solution
     for i, solution in enumerate(solutions):
-
         # Get the pseudoknotted regions
         pseudoknotted_regions = regions.copy()
         pseudoknotted_regions.remove_nodes_from(solution)
 
         # Get an index list of the unknotted base pairs
         index_list_unknotted = list(
-            chain(
-                *[region.get_index_array() for region in solution]
-            )
+            chain(*[region.get_index_array() for region in solution])
         )
 
         # Write results for current solution
@@ -634,8 +618,10 @@ def _get_results(regions, results, max_pseudoknot_order, order=0):
 
         # Evaluate the pseudoknotted region
         results_list[i] = _get_results(
-            pseudoknotted_regions, results_list[i],
-            max_pseudoknot_order, order=order+1
+            pseudoknotted_regions,
+            results_list[i],
+            max_pseudoknot_order,
+            order=order + 1,
         )
 
     # Flatten the results

biotite/structure/rdf.py

@@ -12,15 +12,16 @@ __all__ = ["rdf"]
 
 from numbers import Integral
 import numpy as np
-from .atoms import Atom, AtomArray, stack, array, coord, AtomArrayStack
-from .box import box_volume
-from .geometry import displacement
-from .util import vector_dot
-from .celllist import CellList
+from biotite.structure.atoms import AtomArray, coord, stack
+from biotite.structure.box import box_volume
+from biotite.structure.celllist import CellList
+from biotite.structure.geometry import displacement
+from biotite.structure.util import vector_dot
 
 
-def rdf(center, atoms, selection=None, interval=(0, 10), bins=100, box=None,
-        periodic=False):
+def rdf(
+    center, atoms, selection=None, interval=(0, 10), bins=100, box=None, periodic=False
+):
     r"""
     Compute the radial distribution function *g(r)* (RDF) for one or
     multiple given central positions based on a given system of
@@ -155,7 +156,7 @@ def rdf(center, atoms, selection=None, interval=(0, 10), bins=100, box=None,
     Find the radius for the first solvation shell.
     In this simple case, the density peak is identified by finding
     the maximum of the function.
-    
+
     >>> peak_position = np.argmax(g_r)
     >>> print(f"{bins[peak_position]/10:.2f} nm")
     0.29 nm
@@ -165,9 +166,9 @@ def rdf(center, atoms, selection=None, interval=(0, 10), bins=100, box=None,
         atoms = stack([atoms])
     if selection is not None:
         atoms = atoms[..., selection]
-    
+
     atom_coord = atoms.coord
-    
+
     if box is None:
         if atoms.box is None:
             raise ValueError("A box must be supplied")
@@ -175,17 +176,15 @@ def rdf(center, atoms, selection=None, interval=(0, 10), bins=100, box=None,
             box = atoms.box
     elif box.ndim == 2 and atoms.stack_depth() == 1:
         box = box[np.newaxis, :, :]
-    
+
     center = coord(center)
     if center.ndim == 1:
         center = center.reshape((1, 1) + center.shape)
     elif center.ndim == 2:
         center = center.reshape((1,) + center.shape)
-    
+
     if box.shape[0] != center.shape[0] or box.shape[0] != atom_coord.shape[0]:
-        raise ValueError(
-            "Center, box, and atoms must have the same model count"
-        )
+        raise ValueError("Center, box, and atoms must have the same model count")
 
     # Calculate distance histogram
     edges = _calculate_edges(interval, bins)
@@ -209,17 +208,20 @@ def rdf(center, atoms, selection=None, interval=(0, 10), bins=100, box=None,
         for j in range(center.shape[1]):
             dist_box = box[i] if periodic else None
             # Calculate squared distances
-            disp.append(displacement(
-                center[i,j], atom_coord[i, near_atom_mask[j]], box=dist_box
-            ))
+            disp.append(
+                displacement(
+                    center[i, j], atom_coord[i, near_atom_mask[j]], box=dist_box
+                )
+            )
     # Make one array from multiple arrays with different length
     disp = np.concatenate(disp)
     sq_distances = vector_dot(disp, disp)
     hist, _ = np.histogram(sq_distances, bins=sq_edges)
 
     # Normalize with average particle density (N/V) in each bin
-    bin_volume =   (4 / 3 * np.pi * np.power(edges[1: ], 3)) \
-                 - (4 / 3 * np.pi * np.power(edges[:-1], 3))
+    bin_volume = (4 / 3 * np.pi * np.power(edges[1:], 3)) - (
+        4 / 3 * np.pi * np.power(edges[:-1], 3)
+    )
     n_frames = len(atoms)
     volume = box_volume(box).mean()
     density = atoms.array_length() / volume
@@ -237,7 +239,7 @@ def _calculate_edges(interval, bins):
     if isinstance(bins, Integral):
         if bins < 1:
             raise ValueError("At least one bin is required")
-        return np.linspace(*interval, bins+1)
+        return np.linspace(*interval, bins + 1)
     else:
         # 'bins' contains edges
         return np.array(bins, dtype=float)