def plot(self,
npts: int = 0,
xmin: float = None,
xmax: float = None,
width: float = None,
smearing: str = 'Gauss',
ax: 'matplotlib.axes.Axes' = None,
show: bool = False,
filename: str = None,
mplargs: dict = None) -> 'matplotlib.axes.Axes':
"""Simple plot of collected DOS data, resampled onto a grid
If the special key 'label' is present in self.info, this will be set
as the label for the plotted line (unless overruled in mplargs). The
label is only seen if a legend is added to the plot (i.e. by calling
`ax.legend()`).
Args:
npts:
Number of points in resampled x-axis. If set to zero (default),
no resampling is performed and the stored data is plotted
directly.
xmin, xmax:
output data range; this limits the resampling range as well as
the plotting output
width: Width of broadening kernel, passed to self.sample()
smearing: selection of broadening kernel, passed to self.sample()
ax: existing Matplotlib axes object. If not provided, a new figure
with one set of axes will be created using Pyplot
show: show the figure on-screen
filename: if a path is given, save the figure to this file
mplargs: additional arguments to pass to matplotlib plot command
(e.g. {'linewidth': 2} for a thicker line).
Returns:
Plotting axes. If "ax" was set, this is the same object.
"""
# Apply defaults if necessary
npts, width = GridDOSData._interpret_smearing_args(npts, width)
if npts:
assert isinstance(width, float)
dos = self.sample_grid(npts,
xmin=xmin,
xmax=xmax,
width=width,
smearing=smearing)
else:
dos = self
energies, all_y = dos._energies, dos._weights
all_labels = [DOSData.label_from_info(data.info) for data in self]
with SimplePlottingAxes(ax=ax, show=show, filename=filename) as ax:
self._plot_broadened(ax, energies, all_y, all_labels, mplargs)
return ax
def test_smearing_args_interpreter(self, inputs, expected):
assert GridDOSData._interpret_smearing_args(**inputs) == expected