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annotate angle.py @ 0:1abbf9ca75fa draft

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
author chemteam
date Mon, 08 Oct 2018 12:42:19 -0400
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children 8845c77d62f2
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1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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1 #!/usr/bin/env python
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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3 import argparse
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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4 import csv
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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5 import sys
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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7 import MDAnalysis as mda
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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9 import matplotlib
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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10 import matplotlib.pyplot as plt
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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12 import numpy as np
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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13 from numpy.linalg import norm
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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15 matplotlib.use('Agg')
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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18 def parse_command_line(argv):
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19 parser = argparse.ArgumentParser()
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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20 parser.add_argument('--idcd', help='input dcd')
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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21 parser.add_argument('--ipdb', help='input pdb')
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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22 parser.add_argument('--isegid1', help='segid 1')
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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23 parser.add_argument('--iresid1', help='resid 1')
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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24 parser.add_argument('--iname1', help='name 1')
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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25 parser.add_argument('--isegid2', help='segid 2')
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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26 parser.add_argument('--iresid2', help='resid 2')
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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27 parser.add_argument('--iname2', help='name 2')
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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28 parser.add_argument('--isegid3', help='segid 3')
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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29 parser.add_argument('--iresid3', help='resid 3')
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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30 parser.add_argument('--iname3', help='name 3')
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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31 parser.add_argument('--output', help='output')
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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32 parser.add_argument('--oangle_plot', help='angle plot')
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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33 return parser.parse_args()
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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36 args = parse_command_line(sys.argv)
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38 atom1 = "(segid %s and resid %s and name %s)" % \
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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39 (args.isegid1, args.iresid1, args.iname1)
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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40 atom2 = "(segid %s and resid %s and name %s)" % \
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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41 (args.isegid2, args.iresid2, args.iname2)
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42 atom3 = "(segid %s and resid %s and name %s)" % \
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43 (args.isegid3, args.iresid3, args.iname3)
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46 def theta(u):
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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47 A = u.select_atoms(atom1).center_of_geometry()
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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48 B = u.select_atoms(atom2).center_of_geometry()
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49 C = u.select_atoms(atom3).center_of_geometry()
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50 BA = A - B
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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51 BC = C - B
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52 theta = np.arccos(np.dot(BA, BC)/(norm(BA)*norm(BC)))
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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53 return np.rad2deg(theta)
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54
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55
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56 u = mda.Universe(args.ipdb, args.idcd, topology_format="PDB", format="DCD")
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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57 data = np.array([(u.trajectory.frame, theta(u)) for ts in u.trajectory])
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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58 frame, theta = data.T
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59
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60 with open(args.output, 'w') as f:
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61 writer = csv.writer(f, delimiter='\t')
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62 writer.writerows(zip(frame, theta))
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63
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64 with open(args.output) as f:
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65 g = [xtmp.strip() for xtmp in f]
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66 data = [tuple(map(float, xtmp.split())) for xtmp in g[0:]]
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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67 time = [xtmp[0] for xtmp in data]
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68 angle = [xtmp[1] for xtmp in data]
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69 plt.plot(time, angle)
1abbf9ca75fa planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 6a59f07610c28b07f1d2d2b3badf3a9b8aacce50
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70 plt.xlabel('Frame No.')
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71 plt.ylabel('Angle (degrees)')
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72 plt.savefig(args.oangle_plot, format='png')