Mercurial > repos > chemteam > mdanalysis_dihedral

comparison ramachandran_plots.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
7 7
8 import MDAnalysis as mda 8 import MDAnalysis as mda
9 from MDAnalysis.lib.distances import calc_dihedrals 9 from MDAnalysis.lib.distances import calc_dihedrals
10 10
11 import matplotlib 11 import matplotlib
12 matplotlib.use('Agg') # noqa
13 import matplotlib.pyplot as plt 12 import matplotlib.pyplot as plt
14 13
15 import numpy as np 14 import numpy as np
16 15
17 import seaborn as sns 16 import seaborn as sns
17
18 matplotlib.use('Agg') # noqa
18 19
19 20
20 def parse_command_line(argv): 21 def parse_command_line(argv):
21 parser = argparse.ArgumentParser() 22 parser = argparse.ArgumentParser()
22 parser.add_argument('--itraj', help='input traj') 23 parser.add_argument('--itraj', help='input traj')