Mercurial > repos > chemteam > mdanalysis_dihedral

annotate ramachandran_plots.py @ 4:d8178fe9aaff draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
author chemteam
date Mon, 07 Oct 2019 12:52:20 -0400
parents 554f60da9c8f
children 0493024c3318
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554f60da9c8f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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1 #!/usr/bin/env python
554f60da9c8f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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554f60da9c8f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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3 import argparse
554f60da9c8f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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4 import csv
554f60da9c8f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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5 import sys
554f60da9c8f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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6 from collections import namedtuple
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554f60da9c8f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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8 import MDAnalysis as mda
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9 from MDAnalysis.lib.distances import calc_dihedrals
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554f60da9c8f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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11 import matplotlib
554f60da9c8f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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12 matplotlib.use('Agg') # noqa
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13 import matplotlib.pyplot as plt
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554f60da9c8f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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15 import numpy as np
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554f60da9c8f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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17 import seaborn as sns
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554f60da9c8f planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3ff06e3182c3a1546ea0a3b29e0d4383e12169e1
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20 def parse_command_line(argv):
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21 parser = argparse.ArgumentParser()
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d8178fe9aaff "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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22 parser.add_argument('--itraj', help='input traj')
d8178fe9aaff "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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23 parser.add_argument('--istr', help='input str')
d8178fe9aaff "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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24 parser.add_argument('--itrajext', help='input traj ext')
d8178fe9aaff "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
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25 parser.add_argument('--istrext', help='input str ext')
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26 parser.add_argument('--isegid1', help='segid 1')
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27 parser.add_argument('--iresid1', help='resid 1')
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28 parser.add_argument('--iname1', help='name 1')
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29 parser.add_argument('--isegid2', help='segid 2')
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30 parser.add_argument('--iresid2', help='resid 2')
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31 parser.add_argument('--iname2', help='name 2')
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32 parser.add_argument('--isegid3', help='segid 3')
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33 parser.add_argument('--iresid3', help='resid 3')
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34 parser.add_argument('--iname3', help='name 3')
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35 parser.add_argument('--isegid4', help='segid 4')
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36 parser.add_argument('--iresid4', help='resid 4')
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37 parser.add_argument('--iname4', help='name 4')
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38 parser.add_argument('--isegid5', help='segid 1')
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39 parser.add_argument('--iresid5', help='resid 1')
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40 parser.add_argument('--iname5', help='name 1')
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41 parser.add_argument('--isegid6', help='segid 2')
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42 parser.add_argument('--iresid6', help='resid 2')
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43 parser.add_argument('--iname6', help='name 2')
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44 parser.add_argument('--isegid7', help='segid 3')
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45 parser.add_argument('--iresid7', help='resid 3')
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46 parser.add_argument('--iname7', help='name 3')
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47 parser.add_argument('--isegid8', help='segid 4')
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48 parser.add_argument('--iresid8', help='resid 4')
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49 parser.add_argument('--iname8', help='name 4')
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50 parser.add_argument('--output', help='output')
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51 parser.add_argument('--oramachandran_plot', help='dihedral plot')
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52 return parser.parse_args()
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53
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54
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55 args = parse_command_line(sys.argv)
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56
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57 Dihedral = namedtuple(
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58 'Dihedral', ['atom1', 'atom2', 'atom3', 'atom4'])
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59
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60 # order of dihedral atom is the crystallographic definition
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61 # (see glycanstructure.org)
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62
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63 # phi
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64 atom1 = "(segid %s and resid %s and name %s)" % \
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65 (args.isegid1, args.iresid1, args.iname1)
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66 atom2 = "(segid %s and resid %s and name %s)" % \
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67 (args.isegid2, args.iresid2, args.iname2)
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68 atom3 = "(segid %s and resid %s and name %s)" % \
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69 (args.isegid3, args.iresid3, args.iname3)
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70 atom4 = "(segid %s and resid %s and name %s)" % \
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71 (args.isegid4, args.iresid4, args.iname4)
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72
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73 dihe_phi = Dihedral(atom1, atom2, atom3, atom4)
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74
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75 # psi
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76 atom1 = "(segid %s and resid %s and name %s)" % \
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77 (args.isegid5, args.iresid5, args.iname5)
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78 atom2 = "(segid %s and resid %s and name %s)" % \
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79 (args.isegid6, args.iresid6, args.iname6)
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80 atom3 = "(segid %s and resid %s and name %s)" % \
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81 (args.isegid7, args.iresid7, args.iname7)
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82 atom4 = "(segid %s and resid %s and name %s)" % \
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83 (args.isegid8, args.iresid8, args.iname8)
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84
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85 dihe_psi = Dihedral(atom1, atom2, atom3, atom4)
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86
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87
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88 def calc_torsion(dihedral):
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89 """atom 1 -4 are valid atom selections. torsion in degrees is returned"""
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90 A = u.select_atoms(dihedral.atom1).positions
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91 B = u.select_atoms(dihedral.atom2).positions
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92 C = u.select_atoms(dihedral.atom3).positions
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93 D = u.select_atoms(dihedral.atom4).positions
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94
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95 dihe = calc_dihedrals(A, B, C, D)
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96 return np.rad2deg(dihe)
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97
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98
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99 u = mda.Universe(args.istr, args.itraj,
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100 topology_format=args.istrext, format=args.itrajext)
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101
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102 phi_trajdata = np.array(
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103 [(u.trajectory.frame, calc_torsion(dihe_phi)) for ts in u.trajectory])
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104 psi_trajdata = np.array(
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105 [(u.trajectory.frame, calc_torsion(dihe_psi)) for ts in u.trajectory])
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106
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107 print(phi_trajdata, psi_trajdata)
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108
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109 phi_frame, phi_series = phi_trajdata.T
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110 psi_frame, psi_series = psi_trajdata.T
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111
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112 phi_series = np.concatenate(phi_series, axis=0)
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113 psi_series = np.concatenate(psi_series, axis=0)
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114
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115 zip(phi_frame, phi_series, psi_series)
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116
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117 with open(args.output, 'w') as f:
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118 writer = csv.writer(f, delimiter='\t')
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119 writer.writerows(zip(phi_frame, phi_series, psi_series))
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120
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121 with sns.axes_style("white"):
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122 h = sns.jointplot(x=phi_series, y=psi_series, kind="kde", legend=True)
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123 h.set_axis_labels(r'$\Phi$ (degrees)', r'$\Psi$ (degrees)')
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124 h.ax_joint.set_xlim(-180, 180)
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125 h.ax_joint.set_ylim(-180, 180)
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126 plt.savefig(args.oramachandran_plot, format='png')