SEC.Models.LkmComponentCurve

SEC.Models.LkmComponentCurve.py

LKM (Lumped Kinetic Model) component curve.

Each component stores its own (R, k_MT) while sharing (Pe, t0) across all components in the same decomposition.

Copyright (c) 2024, SAXS Team, KEK-PF

class LkmComponentCurve(x, Pe, t0, k_MT, R, scale, rg=None)

Bases: ComponentCurve

A class to represent an LKM component curve.

x

The x values (frame numbers).

Type:

array-like

Pe

Péclet number (shared column parameter).

Type:

float

t0

Dead time in frame units (shared column parameter).

Type:

float

k_MT

Mass-transfer rate for this component.

Type:

float

R

Retention factor for this component (R = tR / t0 ≥ 1).

Type:

float

scale

Area scaling factor.

Type:

float

rg

Radius of gyration for this component (used by rigorous optimizer).

Type:

float, optional

Initializes the LkmComponentCurve.

Parameters:

• x (array-like) – Frame-number axis.

• Pe (float) – Péclet number.

• t0 (float) – Dead time (frame units).

• k_MT (float) – Mass-transfer rate.

• R (float) – Retention factor (R = tR / t0).

• scale (float) – Area scale factor.

• rg (float, optional) – Radius of gyration (stored for downstream Guinier analysis).

model = 'lkm'

property y

The y-values of the component curve evaluated at self.x.

get_y(x=None)

Returns the y-values.

Parameters:

x (array-like or None) – If None, returns precomputed y at self.x.

Return type:

array-like

get_scale_param()

Return the area scaling factor.

Returns:

• float – The scale parameter.

• .. warning:: – The base implementation returns self.params[0], which equals the scale only for EGH (params layout: [H, mu, sigma, tau]). Subclasses whose params[0] is not the scale (e.g. LKM and GRM where params[0] = Pe) must override this method. See molass-library issue #209.

get_peak_top_x()

Returns the x value at the peak top.

Returns:

The x value at the peak top.

Return type:

float

get_params()

Return (Pe, t0, k_MT, R, scale) as a tuple.