How to plot
frchalaoux opened this issue · comments
Hi All,
Have you a snippet that show me how to plot a simple xvg file with GromacsWrapper API ?
My first test with the API documentation stay quiet :
import gromacs.fileformats.xvg as xvg
pot=xvg.XVG("potential.xvg")
pot.plot()
pot.plot(columns=[0,1])
FR.
Hey @frchalaoux,
are you running in an jupyter notebook or in an ipython session? There you can try to add the magic command %matplotlib inline
.
Best
Either use the %matplotlib magic command #105 (comment) or explicitly request the figure: You might have to do a
import matplotlib,pyplot as plt
plt.show()
or save the figure to a file
pot.figure.savefig("potential.png")
Perfect guys, It works with both ;-)
I tested xmgrace these last months but was not very happy with certains capabilities. It helped me to convince with nice figures but now I have to automate all these things with matplotlib/Pandas, etc ... cause MD become my daily bread.
Thanks.