Small fixes to database pruning and updating

PopPUNK/__init__.py

@@ -3,7 +3,7 @@
 
 '''PopPUNK (POPulation Partitioning Using Nucleotide Kmers)'''
 
-__version__ = '2.7.1'
+__version__ = '2.7.2'
 
 # Minimum sketchlib version
 SKETCHLIB_MAJOR = 2

PopPUNK/__main__.py

@@ -144,7 +144,7 @@ def get_options():
                             type=float)
 
     # model refinement
-    refinementGroup = parser.add_argument_group('Refine model options')
+    refinementGroup = parser.add_argument_group('Network analysis and model refinement options')
     refinementGroup.add_argument('--pos-shift', help='Maximum amount to move the boundary right past between-strain mean',
             type=float, default = 0)
     refinementGroup.add_argument('--neg-shift', help='Maximum amount to move the boundary left past within-strain mean]',
@@ -156,6 +156,9 @@ def get_options():
     refinementGroup.add_argument('--score-idx',
             help='Index of score to use [default = 0]',
             type=int, default = 0, choices=[0, 1, 2])
+    refinementGroup.add_argument('--summary-sample',
+            help='Number of sequences used to estimate graph properties [default = all]',
+            type=int, default = None)
     refinementGroup.add_argument('--betweenness-sample',
             help='Number of sequences used to estimate betweeness with a GPU [default = 100]',
             type = int, default = betweenness_sample_default)
@@ -253,7 +256,7 @@ def main():
 
     # Imports are here because graph tool is very slow to load
     from .models import loadClusterFit, BGMMFit, DBSCANFit, RefineFit, LineageFit
-    from .sketchlib import checkSketchlibLibrary, removeFromDB
+    from .sketchlib import checkSketchlibLibrary, removeFromDB, get_database_statistics
 
     from .network import construct_network_from_edge_list
     from .network import construct_network_from_assignments
@@ -264,6 +267,7 @@ def main():
 
     from .plot import writeClusterCsv
     from .plot import plot_scatter
+    from .plot import plot_database_evaluations
 
     from .qc import prune_distance_matrix, qcDistMat, sketchlibAssemblyQC, remove_qc_fail
 
@@ -387,8 +391,10 @@ def main():
         # Plot results
         if not args.no_plot:
             plot_scatter(distMat,
-                         f"{args.output}/{os.path.basename(args.output)}_distanceDistribution",
+                         args.output,
                          args.output + " distances")
+            genome_lengths, ambiguous_bases = get_database_statistics(args.output)
+            plot_database_evaluations(args.output, genome_lengths, ambiguous_bases)
 
     #******************************#
     #*                            *#
@@ -424,18 +430,18 @@ def main():
         if args.remove_samples:
             with open(args.remove_samples, 'r') as f:
                 for line in f:
-                    fail_unconditionally[line.rstrip] = ["removed"]
+                    sample_to_remove = line.rstrip()
+                    if sample_to_remove in refList:
+                        fail_unconditionally[sample_to_remove] = ["removed"]
 
         # assembly qc
-        sys.stderr.write("Running sequence QC\n")
         pass_assembly_qc, fail_assembly_qc = \
             sketchlibAssemblyQC(args.ref_db,
                                 refList,
                                 qc_dict)
         sys.stderr.write(f"{len(fail_assembly_qc)} samples failed\n")
 
         # QC pairwise distances to identify long distances indicative of anomalous sequences in the collection
-        sys.stderr.write("Running distance QC\n")
         pass_dist_qc, fail_dist_qc = \
             qcDistMat(distMat,
                       refList,
@@ -446,19 +452,28 @@ def main():
 
         # Get list of passing samples
         pass_list = set(refList) - fail_unconditionally.keys() - fail_assembly_qc.keys() - fail_dist_qc.keys()
-        assert(pass_list == set(refList).intersection(set(pass_assembly_qc)).intersection(set(pass_dist_qc)))
+        assert(pass_list == (set(refList) - fail_unconditionally.keys()).intersection(set(pass_assembly_qc)).intersection(set(pass_dist_qc)))
         passed = [x for x in refList if x in pass_list]
         if qc_dict['type_isolate'] is not None and qc_dict['type_isolate'] not in pass_list:
             raise RuntimeError('Type isolate ' + qc_dict['type_isolate'] + \
                                ' not found in isolates after QC; check '
                                'name of type isolate and QC options\n')
-
+
+        sys.stderr.write(f"{len(passed)} samples passed QC\n")
         if len(passed) < len(refList):
             remove_qc_fail(qc_dict, refList, passed,
                            [fail_unconditionally, fail_assembly_qc, fail_dist_qc],
                            args.ref_db, distMat, output,
-                           args.strand_preserved, args.threads)
+                           args.strand_preserved, args.threads,
+                           args.gpu_graph)
 
+        # Plot results
+        if not args.no_plot:
+            plot_scatter(distMat,
+                         output,
+                         output + " distances")
+            genome_lengths, ambiguous_bases = get_database_statistics(output)
+            plot_database_evaluations(output, genome_lengths, ambiguous_bases)
 
     #******************************#
     #*                            *#
@@ -545,6 +560,7 @@ def main():
                                             args.score_idx,
                                             args.no_local,
                                             args.betweenness_sample,
+                                            args.summary_sample,
                                             args.gpu_graph)
                 model = new_model
             elif args.fit_model == "threshold":
@@ -613,6 +629,7 @@ def main():
                                                      model.within_label,
                                                      distMat = distMat,
                                                      weights_type = weights_type,
+                                                     sample_size = args.summary_sample,
                                                      betweenness_sample = args.betweenness_sample,
                                                      use_gpu = args.gpu_graph)
         else:
@@ -628,6 +645,7 @@ def main():
                                                                         refList,
                                                                         assignments[rank],
                                                                         weights = weights,
+                                                                        sample_size = args.summary_sample,
                                                                         betweenness_sample = args.betweenness_sample,
                                                                         use_gpu = args.gpu_graph,
                                                                         summarise = False
@@ -685,6 +703,7 @@ def main():
                                                              queryList,
                                                              indivAssignments,
                                                              model.within_label,
+                                                             sample_size = args.summary_sample,
                                                              betweenness_sample = args.betweenness_sample,
                                                              use_gpu = args.gpu_graph)
                     isolateClustering[dist_type] = \

PopPUNK/assign.py

@@ -753,7 +753,7 @@ def assign_query_hdf5(dbFuncs,
             storePickle(combined_seq, combined_seq, True, None, dists_out)
 
             # Clique pruning
-            if model.type != 'lineage':
+            if model.type != 'lineage' and os.path.isfile(ref_file_name):
                 existing_ref_list = []
                 with open(ref_file_name) as refFile:
                     for reference in refFile:

PopPUNK/bgmm.py

@@ -45,10 +45,33 @@ def fit2dMultiGaussian(X, dpgmm_max_K = 2):
     return dpgmm
 
 
+def findBetweenLabel_bgmm(means, assignments):
+    """Identify between-strain links
+
+    Finds the component with the largest number of points
+    assigned to it
+
+    Args:
+        means (numpy.array)
+            K x 2 array of mixture component means
+        assignments (numpy.array)
+            Sample cluster assignments
+
+    Returns:
+        between_label (int)
+            The cluster label with the most points assigned to it
+    """
+    most_dists = {}
+    for mixture_component, distance in enumerate(np.apply_along_axis(np.linalg.norm, 1, means)):
+        most_dists[mixture_component] = np.count_nonzero(assignments == mixture_component)
+
+    sorted_dists = sorted(most_dists.items(), key=operator.itemgetter(1), reverse=True)
+    return(sorted_dists[0][0])
+
 def findWithinLabel(means, assignments, rank = 0):
     """Identify within-strain links
 
-    Finds the component with mean closest to the origin and also akes sure
+    Finds the component with mean closest to the origin and also makes sure
     some samples are assigned to it (in the case of small weighted
     components with a Dirichlet prior some components are unused)
 
@@ -59,7 +82,6 @@ def findWithinLabel(means, assignments, rank = 0):
             Sample cluster assignments
         rank (int)
             Which label to find, ordered by distance from origin. 0-indexed.
-
             (default = 0)
 
     Returns:

PopPUNK/info.py

@@ -52,9 +52,13 @@ def get_options():
 # main code
 def main():
 
+    # Import value
+    from .__main__ import betweenness_sample_default
+
     # Import functions
     from .network import load_network_file
     from .network import sparse_mat_to_network
+    from .network import print_network_summary
     from .utils import check_and_set_gpu
     from .utils import setGtThreads
 
@@ -103,6 +107,32 @@ def main():
         use_rc = ref_db['sketches'].attrs['use_rc'] == 1
         print("Uses canonical k-mers:\t" + str(use_rc))
 
+    # Select network file name
+    if args.network_file is None:
+        if use_gpu:
+            network_file = os.path.join(args.db, os.path.basename(args.db) + '_graph.csv.gz')
+        else:
+            network_file = os.path.join(args.db, os.path.basename(args.db) + '_graph.gt')
+    else:
+        network_file = args.network_file
+
+    # Open network file
+    if network_file.endswith('.gt'):
+        G = load_network_file(network_file, use_gpu = False)
+    elif network_file.endswith('.csv.gz'):
+        if use_gpu:
+            G = load_network_file(network_file, use_gpu = True)
+        else:
+            sys.stderr.write('Unable to load necessary GPU libraries\n')
+            sys.exit(1)
+    elif network_file.endswith('.npz'):
+        sparse_mat = sparse.load_npz(network_file)
+        G = sparse_mat_to_network(sparse_mat, sample_names, use_gpu = use_gpu)
+    else:
+        sys.stderr.write('Unrecognised suffix: expected ".gt", ".csv.gz" or ".npz"\n')
+        sys.exit(1)
+    print_network_summary(G, betweenness_sample = betweenness_sample_default, use_gpu = args.use_gpu)
+
     # Print sample information
     if not args.simple:
         sample_names = list(ref_db['sketches'].keys())
@@ -115,31 +145,6 @@ def main():
             sample_sequence_length[sample_name] = ref_db['sketches/' + sample_name].attrs['length']
             sample_missing_bases[sample_name] = ref_db['sketches/' + sample_name].attrs['missing_bases']
 
-        # Select network file name
-        if args.network_file is None:
-            if use_gpu:
-                network_file = os.path.join(args.db, os.path.basename(args.db) + '_graph.csv.gz')
-            else:
-                network_file = os.path.join(args.db, os.path.basename(args.db) + '_graph.gt')
-        else:
-            network_file = args.network_file
-
-        # Open network file
-        if network_file.endswith('.gt'):
-            G = load_network_file(network_file, use_gpu = False)
-        elif network_file.endswith('.csv.gz'):
-            if use_gpu:
-                G = load_network_file(network_file, use_gpu = True)
-            else:
-                sys.stderr.write('Unable to load necessary GPU libraries\n')
-                sys.exit(1)
-        elif network_file.endswith('.npz'):
-            sparse_mat = sparse.load_npz(network_file)
-            G = sparse_mat_to_network(sparse_mat, sample_names, use_gpu = use_gpu)
-        else:
-            sys.stderr.write('Unrecognised suffix: expected ".gt", ".csv.gz" or ".npz"\n')
-            sys.exit(1)
-
         # Analyse network
         if use_gpu:
             component_assignments_df = cugraph.components.connectivity.connected_components(G)