Mercurial > repos > chemteam > mdanalysis_dihedral

comparison dihedrals.py @ 6:43b6db6e6955 draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
author chemteam
date Wed, 20 May 2020 16:56:33 +0000
parents 4c431a33590e
children
comparison
equal deleted inserted replaced
5:86e32cac6f9a 6:43b6db6e6955
6 6
7 import MDAnalysis as mda 7 import MDAnalysis as mda
8 from MDAnalysis.lib.distances import calc_dihedrals 8 from MDAnalysis.lib.distances import calc_dihedrals
9 9
10 import matplotlib 10 import matplotlib
11 matplotlib.use('Agg') # noqa
12 import matplotlib.pyplot as plt 11 import matplotlib.pyplot as plt
13 12
14 import numpy as np 13 import numpy as np
14
15 matplotlib.use('Agg') # noqa
15 16
16 17
17 def parse_command_line(argv): 18 def parse_command_line(argv):
18 parser = argparse.ArgumentParser() 19 parser = argparse.ArgumentParser()
19 parser.add_argument('--itraj', help='input traj') 20 parser.add_argument('--itraj', help='input traj')