From ba51610705f94f809d68fe5ae22835c314ac9b41 Mon Sep 17 00:00:00 2001 From: robinzyb <38876805+robinzyb@users.noreply.github.com> Date: Wed, 4 Jun 2025 00:10:41 +0200 Subject: [PATCH] move plot from old atomdensity class --- docs/analysis/atom_density.md | 5 ++-- docs/analysis/figures/density.png | Bin 72425 -> 67887 bytes ectoolkits/analysis/atom_density.py | 37 ++++++++++++++++++++++++++++ 3 files changed, 40 insertions(+), 2 deletions(-) diff --git a/docs/analysis/atom_density.md b/docs/analysis/atom_density.md index 7bd6d83..b1760ba 100644 --- a/docs/analysis/atom_density.md +++ b/docs/analysis/atom_density.md @@ -48,6 +48,7 @@ Now, we import the analysis class `AtomDensity` and gather the above mentioned p We recommend that users instantiate an `Universe` object by themselves as follows. The dictionary `inp` is not required. ```python from ectoolkits.analysis.atom_density import AtomDensity +from MDAnalysis import Universe # The following input inp={ @@ -103,8 +104,8 @@ all_cent_density = ad.get_ave_density(width_list) # quick plot for denstiy # if you want to symmetrize the density profile, set sym=True -ad.plot_density(sym=False) - +fig = ad.plot_density(sym=False) +fig.savefig('density.png', bbox_inches='tight') ``` ![density](./figures/density.png) diff --git a/docs/analysis/figures/density.png b/docs/analysis/figures/density.png index 66457193fcce475f9a79e0e7366e43d974358324..ba4c5e360316820dfd11762904b984269ad87476 100644 GIT binary patch literal 67887 zcmeFZ_dnJD8$W)eDQQSWRziu0LmgY8%<(oGSQP5FfFqlKKGE%A-%x)3} zLwQ=*x1|l9hl%a1J$%RkD;X_Y3`X=R`j4zNIn543hQY{6T~&7^Om;gF zjxUC9%|5bUrlBdlH%G_9h@oP5VtzutetpH07pno|b5VLb3EWmBKrv-2ay?Wh-a=SSu}yYM?dNl>74FcT6KZ}0P9zGgcwnu^Z;piW(O=rB3AIMZ7q z!?|mFqON{6syX4dI+l>S{6=v2lzC3KgY+F0)7_*710|8!r}0XWdXq-mS9%`1WIL>& 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cent_density_list.append(cent_density) + all_cent_density[f"{name}"] = cent_density_list + + return pd.DataFrame(all_cent_density) + + def plot_density(self, sym=False): + plt.style.use('cp2kdata.matplotlibstyle.jcp') + cp2kdata_cb_lcmap = mpl.colormaps['cp2kdata_cb_lcmap'] + plt.rcParams["axes.prop_cycle"] = plt.cycler("color", cp2kdata_cb_lcmap.colors) + fig = plt.figure(figsize=(3.37, 1.89), dpi=400, facecolor='white') + ax = fig.add_subplot() + for name, density in self.atom_density.items(): + z = self.atom_density_z[name] + density = density + if sym: + density = (np.flip(density) + density)/2 + ax.plot(z, density, label=name) + ax.legend() + ax.set_ylabel("Density") + ax.set_xlabel(r"z ($\mathrm{\AA}$)") + return fig # old density analysis function/class