delocalization.py 文件源码

def plot_energy(curv, color=None, title='', figsize=(21,5),
                nylabel=3, nxlabel=5, fontsize=24):
    """
    Accepts the output of compute_curvature or combine_curvature and
    returns a figure with appropriate styling.
    """
    def _deltaE(col):
        if col.name == 'n': return col
        cat = np.linspace(col.values[0], 0, 51)
        an = np.linspace(0, col.values[-1], 51)
        return col - np.hstack([cat, an])
    figargs = {'figsize': figsize}
    fig = _gen_figure(nxplot=1, nyplot=3, nxlabel=nxlabel,
                      figargs=figargs, fontsize=fontsize)
    ax, axnone, ax1 = fig.get_axes()
    axnone.set_visible(False)
    color = sns.color_palette('cubehelix', curv.shape[1] - 1) \
            if color is None else color
    plargs = {'x': 'n', 'color': color, 'title': title, 'legend': False}
    curvy = curv.apply(_deltaE)
    curv.plot(ax=ax, **plargs)
    ax.set_ylim([curv.min().min(), curv.max().max()])
    ax.set_ylabel('$\Delta$E (eV)', fontsize=fontsize)
    ax.set_xlabel('$\Delta$N', fontsize=fontsize)
    curvy.plot(ax=ax1, **plargs)
    del curvy['n']
    ax1.set_ylim([curvy.min().min(), curvy.max().max()])
    ax1.set_ylabel('$\Delta \Delta$E (eV)', fontsize=fontsize)
    ax.set_xlabel('$\Delta$N', fontsize=fontsize)
    loc = [1.2, (9 - curv.shape[1]) / 25]
    ax.legend(*ax.get_legend_handles_labels(), loc=loc)
    return fig