Mercurial > repos > chemteam > mdanalysis_hbonds

annotate pca_cosine.py @ 2:d23ef0663267 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 12823af06b7926cc56aaf9b59cfea9f16d342b8c"
author chemteam
date Thu, 06 Feb 2020 19:41:49 -0500
parents 5c38e38dbc35
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469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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1 #!/usr/bin/env python
469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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3 import argparse
469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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4 import csv
469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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5 import sys
469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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7 import MDAnalysis as mda
469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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8 import MDAnalysis.analysis.pca as pca
469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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10 import numpy as np
469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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13 def parse_command_line(argv):
469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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14 parser = argparse.ArgumentParser()
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15 parser.add_argument('--itraj', help='input traj')
5c38e38dbc35 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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16 parser.add_argument('--istr', help='input str')
5c38e38dbc35 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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17 parser.add_argument('--itrajext', help='input traj ext')
5c38e38dbc35 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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18 parser.add_argument('--istrext', help='input str ext')
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19 parser.add_argument('--icomponents', help='number of principle components')
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20 parser.add_argument('--iindex', help='index of the PC')
469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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21 parser.add_argument('--output', help='output')
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22 parser.add_argument('--cosout', help='cosine output')
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23 return parser.parse_args()
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26 args = parse_command_line(sys.argv)
469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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28 u = mda.Universe(args.istr, args.itraj,
5c38e38dbc35 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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29 topology_format=args.istrext, format=args.itrajext)
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31 components = int(args.icomponents)
469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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32 pca_index = int(args.iindex)
469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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34 PSF_pca = pca.PCA(u, select='backbone')
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35 PSF_pca.run()
469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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36 n_pcs = np.where(PSF_pca.cumulated_variance > 0.95)[0][0]
469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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37 atomgroup = u.select_atoms('backbone')
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39 pca_space = PSF_pca.transform(atomgroup, n_components=components)
469ad3ea5a5f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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40 cosine = mda.analysis.pca.cosine_content(pca_space, pca_index)
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42 PCA = list(pca_space)
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44 with open(args.output, 'w') as f:
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45 writer = csv.writer(f, delimiter='\t')
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46 writer.writerows(PCA)
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48 with open(args.cosout, 'w') as f1:
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49 f1.write(str(cosine))