Mercurial > repos > chemteam > mdanalysis_distance
changeset 1:2b1434ec8c7e draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 9b44a37fc1a0c338693f54eaf52b582439ca9f0c
| author | chemteam |
|---|---|
| date | Thu, 20 Dec 2018 06:48:23 -0500 |
| parents | c33b972fe040 |
| children | 46892d756cec |
| files | angle.py dihedrals.py distance.py rdf.py |
| diffstat | 4 files changed, 6 insertions(+), 10 deletions(-) [+] |
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--- a/angle.py Mon Oct 08 13:16:12 2018 -0400 +++ b/angle.py Thu Dec 20 06:48:23 2018 -0500 @@ -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()
--- a/dihedrals.py Mon Oct 08 13:16:12 2018 -0400 +++ b/dihedrals.py Thu Dec 20 06:48:23 2018 -0500 @@ -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()
--- a/distance.py Mon Oct 08 13:16:12 2018 -0400 +++ b/distance.py Thu Dec 20 06:48:23 2018 -0500 @@ -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')
--- a/rdf.py Mon Oct 08 13:16:12 2018 -0400 +++ b/rdf.py Thu Dec 20 06:48:23 2018 -0500 @@ -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')