changeset 0:ad49025ba90d draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/get_clusters.py	Mon Aug 24 06:08:51 2020 -0400
@@ -0,0 +1,39 @@
+import argparse
+import collections
+import json
+
+import numpy as np
+
+from scipy.cluster.hierarchy import fcluster
+
+
+def separate_clusters(Z_fpath, threshold, min_members, output):
+    Z = np.loadtxt(Z_fpath)
+    branch_assignments = fcluster(Z, threshold, criterion='distance')
+    cluster_dict = collections.defaultdict(list)
+    for n, val in enumerate(branch_assignments):
+        cluster_dict[branch_assignments[n]].append(n)
+    cluster_dict = {int(k): v for k, v in cluster_dict.items()
+                    if len(v) >= min_members}
+    with open(output, 'w') as f:
+        json.dump(cluster_dict, f, indent=4, sort_keys=True)
+
+
+def main():
+    parser = argparse.ArgumentParser()
+    parser.add_argument('--Z', required=True,
+                        help='File for cluster linkage array.')
+    parser.add_argument('--threshold', type=int, required=True,
+                        help='Distance cutoff.')
+    parser.add_argument('--min-members', type=int, required=True,
+                        help='Minimum number of members of the cluster.')
+    parser.add_argument('--output', required=True,
+                        help='Output file.')
+    args = parser.parse_args()
+
+    separate_clusters(args.Z, args.threshold,
+                      args.min_members, args.output)
+
+
+if __name__ == "__main__":
+    main()

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/get_clusters.xml	Mon Aug 24 06:08:51 2020 -0400
@@ -0,0 +1,66 @@
+<tool id="biomd_extract_clusters" name="Extract clusters of MD trajectories" version="0.@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
+    <description>from linkage matrix data</description>
+    <macros>
+        <token name="@TOOL_VERSION@">1.5.2</token>
+        <token name="@GALAXY_VERSION@">0</token>
+    </macros>
+    <requirements>
+        <requirement type="package" version="@TOOL_VERSION@">scipy</requirement>
+        <requirement type="package" version="1.19.1">numpy</requirement>
+        <requirement type="package" version="3.3.1">matplotlib</requirement>
+    </requirements>
+    <command><![CDATA[
+        python '$__tool_directory__/get_clusters.py'
+            --Z '$Z'
+            --threshold '$threshold'
+            --min-members '$min_members'
+            --output '$output'
+]]></command>
+    <inputs>
+        <param label="Clustering linkage array" format="tabular" type="data" name="Z" argument="--Z"/>
+        <param label="Distance cutoff" value="0" type="integer" name="threshold" argument="--threshold"/>
+        <param label="Minimum number of members of the cluster" value="0" type="integer" name="min_members" argument="--min-members"/>
+    </inputs>
+    <outputs>
+        <data label="Cluster members (JSON)" format="json" name="output"/>
+    </outputs>
+    <tests>
+        <test>
+            <param name="Z" value="Z.tabular"/>
+            <param name="threshold" value="2"/>
+            <param name="min_members" value="2"/>
+            <output name="output" value="clusters.json"/>
+        </test>
+    </tests>
+    <help><![CDATA[
+.. class:: infomark
+
+**What it does**
+
+This tool takes the hierarchical clustering linkage array (in tabular format) produced by the 'Hierarchical clustering' tool and returns a list of clusters and their members in JSON format.
+
+_____
+
+
+.. class:: infomark
+
+**Input**
+
+       - Clustering linkage array.
+       - User-selected distance threshold for clustering and minimum number of members a cluster must have to be returned.
+
+_____
+
+
+.. class:: infomark
+
+**Output**
+
+       - JSON file containing a list of clusters and their members.
+
+    ]]></help>
+    <citations>
+        <citation type="doi">10.1038/s41592-019-0686-2</citation>
+        <citation type="doi">{10.1109/MCSE.2007.55</citation>
+    </citations>
+</tool>
\ No newline at end of file

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/rmsd_clustering.py	Mon Aug 24 06:08:51 2020 -0400
@@ -0,0 +1,114 @@
+import argparse
+import json
+
+import matplotlib.pyplot as plt
+
+import numpy as np
+
+from scipy.cluster.hierarchy import cophenet, dendrogram, linkage
+from scipy.spatial.distance import pdist
+
+
+def json_to_np(fname, start=None, end=None):
+    """
+    Load json file and convert to numpy array
+    """
+    with open(fname) as f:
+        k = json.load(f)
+    print(np.array(k)[:, :, start:end].shape)
+    return np.array(k)[:, :, start:end]
+
+
+def flatten_tensor(tensor, normalize=True):
+    """
+    Flatten tensor to a 2D matrix along the time axis
+    """
+    av = np.mean(tensor, axis=(0, 1)) if normalize else 1
+    return np.mean(tensor/av, axis=2)
+
+
+def get_cluster_linkage_array(mat, clustering_method='average'):
+    Z = linkage(mat, clustering_method)
+    c, coph_dists = cophenet(Z, pdist(mat))
+    print('Cophenetic correlation coefficient: {}'.format(c))
+    return Z
+
+
+def plot_dist_mat(mat, output, cmap='plasma'):
+    """
+    Plot distance matrix as heatmap
+    """
+    fig, ax = plt.subplots(1)
+    p = ax.pcolormesh(mat, cmap=cmap)
+    plt.xlabel('Trajectory number')
+    plt.ylabel('Trajectory number')
+    plt.colorbar(p)
+    plt.draw()
+    plt.savefig(output, format='png')
+
+
+def plot_dendrogram(Z, output):
+    plt.figure(figsize=(25, 10))
+    plt.title('Hierarchical Clustering Dendrogram')
+    plt.xlabel('Trajectory index')
+    plt.ylabel('distance')
+    dendrogram(
+        Z,
+        leaf_rotation=90.,  # rotates the x axis labels
+        leaf_font_size=8.,  # font size for the x axis labels
+    )
+    plt.savefig(output, format='png')
+
+
+def main():
+    parser = argparse.ArgumentParser()
+    parser.add_argument('--json', help='JSON input file (for 3D tensor).')
+    parser.add_argument('--mat', help='Input tabular file (for 2D matrix).')
+    parser.add_argument('--outp-mat', help='Tabular output file.')
+    parser.add_argument('--Z', required=True,
+                        help='File for cluster linkage array.')
+    parser.add_argument('--dendrogram',
+                        help="Path to the output dendrogram file")
+    parser.add_argument('--heatmap',
+                        help="Path to the output distance matrix file")
+    parser.add_argument('--clustering-method', default='average',
+                        choices=['single', 'complete', 'average',
+                                 'centroid', 'median', 'ward', 'weighted'],
+                        help="Method to use for clustering.")
+    parser.add_argument('--cmap', type=str, default='plasma',
+                        help="Matplotlib colormap to use"
+                             "for plotting distance matrix.")
+    parser.add_argument('--start', type=int,
+                        help="First trajectory frame to"
+                             "calculate distance matrix")
+    parser.add_argument('--end', type=int,
+                        help="Last trajectory frame to"
+                             "calculate distance matrix")
+    parser.add_argument('--normalize', action="store_true",
+                        help="Normalize the RMSD variation over"
+                             "the trajectories before averaging.")
+    args = parser.parse_args()
+
+    print(args)
+    if args.json:
+        tensor = json_to_np(args.json, args.start, args.end)
+        mat = flatten_tensor(tensor, args.normalize)
+        np.savetxt(args.outp_mat, mat)
+    elif args.mat:
+        mat = np.loadtxt(args.mat)
+    else:
+        print("Either --json or --mat must be specified.")
+        exit(1)
+
+    Z = get_cluster_linkage_array(mat, args.clustering_method)
+    np.savetxt(args.Z, Z)
+
+    if args.heatmap:
+        plot_dist_mat(mat, args.heatmap, args.cmap)
+
+    if args.dendrogram:
+        plot_dendrogram(Z, args.dendrogram)
+
+
+if __name__ == "__main__":
+    main()

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Z.tabular	Mon Aug 24 06:08:51 2020 -0400
@@ -0,0 +1,3 @@
+0.000000000000000000e+00 3.000000000000000000e+00 1.518774317977597654e+00 2.000000000000000000e+00
+1.000000000000000000e+00 4.000000000000000000e+00 1.667784261923495492e+00 3.000000000000000000e+00
+2.000000000000000000e+00 5.000000000000000000e+00 2.332608798402487249e+00 4.000000000000000000e+00

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/clusters.json	Mon Aug 24 06:08:51 2020 -0400
@@ -0,0 +1,7 @@
+{
+    "1": [
+        0,
+        1,
+        3
+    ]
+}
\ No newline at end of file

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/contacts.dat	Mon Aug 24 06:08:51 2020 -0400
@@ -0,0 +1,100 @@
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/contacts2.dat	Mon Aug 24 06:08:51 2020 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cov.dat	Mon Aug 24 06:08:51 2020 -0400
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Binary file test-data/dendrogram.png has changed

Binary file test-data/heatmap.png has changed

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/inp.json	Mon Aug 24 06:08:51 2020 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/outp.txt	Mon Aug 24 06:08:51 2020 -0400
@@ -0,0 +1,16 @@
+Frame	resid_212_and_name_OE2-resid_3_and_name_C1
+0	3.893687
+1	3.783451
+2	3.766245
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+4	3.635230
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+11	3.426413
+12	3.389410
+13	3.344683
+14	3.262913

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/outp_mat.tabular	Mon Aug 24 06:08:51 2020 -0400
@@ -0,0 +1,4 @@
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/output.json	Mon Aug 24 06:08:51 2020 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/proj.dat	Mon Aug 24 06:08:51 2020 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/proj2.dat	Mon Aug 24 06:08:51 2020 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/stats.dat	Mon Aug 24 06:08:51 2020 -0400
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