Skip to content

Commit

Permalink
[fes] remove units from plot
Browse files Browse the repository at this point in the history
  • Loading branch information
luigibonati committed Mar 27, 2022
1 parent d1616c3 commit 6567fb0
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions mlcvs/utils/fes.py
Original file line number Diff line number Diff line change
Expand Up @@ -171,14 +171,14 @@ def compute_fes(X, temp=300, kbt=None, num_samples=100, bounds=None, bandwidth=0
ax.errorbar(grid,fes2,error)
else:
ax.plot(grid,fes2)
ax.set_ylabel('FES [kJ/mol]')
ax.set_ylabel('FES')
elif dim == 2:
fes2 = np.copy(O)
if plot_max_fes is not None:
fes2[fes2>plot_max_fes] = np.nan
extent = [item for sublist in bounds for item in sublist]
pp = ax.contourf(fes2,cmap='fessa',extent=extent)#,vmax=max_fes)
cbar = plt.colorbar(pp,ax=ax)
cbar.set_label('FES [kJ/mol]')
cbar.set_label('FES')

return fes,grid,bounds,error

0 comments on commit 6567fb0

Please sign in to comment.