chemparseplot.plot.structs

Module Contents

Classes

UnitConverted	Protocol for the result of converting a unit-aware series.
UnitSeries	Protocol for pint-like data accepted by plotting helpers.
AxisUnits	Canonical axis-unit mapping for 2D plot helpers.
EnergyPath	Typed energy path with unit-aware distance and energy series.
XYData	Typed generic XY data with unit-aware axes.
StructurePlacement	Typed structure placement for strips and inset-aligned labels.
BasePlotter	Thin wrapper around a matplotlib figure and axes with defaults.
TwoDimPlot	Interactive 2D plotter with unit-aware axes and spline interpolation.

Functions

to_magnitude	Convert a unit-aware series to magnitudes in the requested unit.
axis_label	Format a consistent axis label with units.
convert_energy	Convert energy-like values between supported presentation units.
convert_energy_curvature	Convert eigenvalue-like values while preserving the Angstrom denominator.
energy_axis_label	Format a canonical energy-axis label.
eigenvalue_axis_label	Format a canonical curvature-axis label.

Data

_ENERGY_FACTORS

API

chemparseplot.plot.structs._ENERGY_FACTORS

None

class chemparseplot.plot.structs.UnitConverted

Bases: typing.Protocol

Protocol for the result of converting a unit-aware series.

property m: Any

class chemparseplot.plot.structs.UnitSeries

Bases: typing.Protocol

Protocol for pint-like data accepted by plotting helpers.

to(unit: str) → chemparseplot.plot.structs.UnitConverted

class chemparseplot.plot.structs.AxisUnits

Bases: typing.TypedDict

Canonical axis-unit mapping for 2D plot helpers.

Initialization

Initialize self. See help(type(self)) for accurate signature.

distance: str

None

energy: str

None

chemparseplot.plot.structs.to_magnitude(values: chemparseplot.plot.structs.UnitSeries, unit: str) → Any

Convert a unit-aware series to magnitudes in the requested unit.

chemparseplot.plot.structs.axis_label(label: str, unit: str) → str

Format a consistent axis label with units.

chemparseplot.plot.structs.convert_energy(values: Any, unit: str, *, source_unit: str = 'eV') → numpy.ndarray

Convert energy-like values between supported presentation units.

Delegates to :func:chemparseplot.units.convert_energy_magnitude (pint-backed). Accepts plain arrays or pint Quantity instances (converted via .to).

chemparseplot.plot.structs.convert_energy_curvature(values: Any, unit: str, *, source_unit: str = 'eV') → numpy.ndarray

Convert eigenvalue-like values while preserving the Angstrom denominator.

chemparseplot.plot.structs.energy_axis_label(unit: str, *, label: str = 'Energy') → str

Format a canonical energy-axis label.

chemparseplot.plot.structs.eigenvalue_axis_label(unit: str, *, label: str = 'Eigenvalue') → str

Format a canonical curvature-axis label.

class chemparseplot.plot.structs.EnergyPath

Typed energy path with unit-aware distance and energy series.

Added in version 0.0.3.

label: str

None

distance: chemparseplot.plot.structs.UnitSeries

None

energy: chemparseplot.plot.structs.UnitSeries

None

class chemparseplot.plot.structs.XYData

Typed generic XY data with unit-aware axes.

Added in version 0.0.3.

label: str

None

x: chemparseplot.plot.structs.UnitSeries

None

y: chemparseplot.plot.structs.UnitSeries

None

class chemparseplot.plot.structs.StructurePlacement

Typed structure placement for strips and inset-aligned labels.

atoms: Any

None

x: float

None

label: str

None

y: float | None

None

class chemparseplot.plot.structs.BasePlotter(figsize=(3.2, 2.5), dpi=200, pad=0.2, colormap=None, style='bmh')

Thin wrapper around a matplotlib figure and axes with defaults.

Added in version 0.0.3.

Initialization

add_title(title='')

class chemparseplot.plot.structs.TwoDimPlot(*args, **kwargs)

Bases: chemparseplot.plot.structs.BasePlotter

Interactive 2D plotter with unit-aware axes and spline interpolation.

Added in version 0.0.3.

Initialization

set_labels(x_label, y_label)

set_units(x_unit, y_unit)

update_labels()

redraw_plot()

add_data(xy_data: chemparseplot.plot.structs.XYData)

rmdat(labels_to_remove)

__repr__()