chemparseplot.plot.plumed

PLUMED FES plotting functions.

Provides publication-quality 1D and 2D Free Energy Surface plots using the Ruhi theme and cmcrameri colormaps.

Module Contents

Functions

plot_fes_2d	Plot 2D Free Energy Surface with optional minima markers.
plot_fes_1d	Plot 1D Free Energy Surface with optional minima markers.

API

chemparseplot.plot.plumed.plot_fes_2d(fes_result, minima_result=None, cmap=None, figsize=(8, 6), dpi=300)

Plot 2D Free Energy Surface with optional minima markers.

Parameters

fes_result : dict Output from calculate_fes_from_hills. Must contain keys fes, x, y, and dimension == 2. minima_result : dict or None Output from find_fes_minima. If provided, minima are marked with red X markers and labeled. cmap : matplotlib colormap or None Colormap for the contour plot. Defaults to cmcrameri.cm.batlow. figsize : tuple Figure size in inches. dpi : int Figure resolution.

Returns

matplotlib.figure.Figure The 2D FES contour figure.

chemparseplot.plot.plumed.plot_fes_1d(fes_result, minima_result=None, figsize=(8, 5), dpi=300)

Plot 1D Free Energy Surface with optional minima markers.

Parameters

fes_result : dict Output from calculate_fes_from_hills. Must contain keys fes, x, and dimension == 1. minima_result : dict or None Output from find_fes_minima. If provided, minima are marked with red X markers and labeled. figsize : tuple Figure size in inches. dpi : int Figure resolution.

Returns

matplotlib.figure.Figure The 1D FES line plot figure.