| Previous changeset 0:f95d4348ed7c (2018-10-08) Next changeset 2:2fff8653412f (2019-01-13) |
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Commit message:
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 9b44a37fc1a0c338693f54eaf52b582439ca9f0c |
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modified:
angle.py dihedrals.py distance.py rdf.py |
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| diff -r f95d4348ed7c -r cc1d22357daf angle.py --- a/angle.py Mon Oct 08 13:16:46 2018 -0400 +++ b/angle.py Thu Dec 20 06:49:06 2018 -0500 |
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| @@ -7,13 +7,12 @@ import MDAnalysis as mda import matplotlib +matplotlib.use('Agg') # noqa import matplotlib.pyplot as plt import numpy as np from numpy.linalg import norm -matplotlib.use('Agg') - def parse_command_line(argv): parser = argparse.ArgumentParser() |
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| diff -r f95d4348ed7c -r cc1d22357daf dihedrals.py --- a/dihedrals.py Mon Oct 08 13:16:46 2018 -0400 +++ b/dihedrals.py Thu Dec 20 06:49:06 2018 -0500 |
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| @@ -8,12 +8,11 @@ from MDAnalysis.lib.distances import calc_dihedrals import matplotlib +matplotlib.use('Agg') # noqa import matplotlib.pyplot as plt import numpy as np -matplotlib.use('Agg') - def parse_command_line(argv): parser = argparse.ArgumentParser() |
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| diff -r f95d4348ed7c -r cc1d22357daf distance.py --- a/distance.py Mon Oct 08 13:16:46 2018 -0400 +++ b/distance.py Thu Dec 20 06:49:06 2018 -0500 |
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| @@ -6,12 +6,11 @@ import MDAnalysis as mda import matplotlib +matplotlib.use('Agg') # noqa import matplotlib.pyplot as plt import numpy as np -matplotlib.use('Agg') - def parse_command_line(argv): parser = argparse.ArgumentParser() @@ -53,5 +52,5 @@ distance = [xtmp[1] for xtmp in data] plt.plot(time, distance) plt.xlabel('Frame No.') - plt.ylabel('Distance ($\AA$)') + plt.ylabel(r'Distance ($\AA$)') plt.savefig(args.odistance_plot, format='png') |
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| diff -r f95d4348ed7c -r cc1d22357daf rdf.py --- a/rdf.py Mon Oct 08 13:16:46 2018 -0400 +++ b/rdf.py Thu Dec 20 06:49:06 2018 -0500 |
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| @@ -8,12 +8,11 @@ from MDAnalysis.analysis.rdf import InterRDF import matplotlib +matplotlib.use('Agg') # noqa import matplotlib.pyplot as plt import numpy as np -matplotlib.use('Agg') - def parse_command_line(argv): parser = argparse.ArgumentParser() @@ -64,6 +63,6 @@ time = [xtmp[0] for xtmp in data] rdf = [xtmp[1] for xtmp in data] plt.plot(time, rdf) - plt.xlabel('r ($\AA$)') + plt.xlabel(r'r ($\AA$)') plt.ylabel('g(r)') plt.savefig(args.ordf_plot, format='png') |