| """Correlation-heatmap panels for the composite-formula ablation workbook. |
| |
| Two seaborn heatmaps behind the ablation workbook's feature-correlation panels: a per-nucleus lower-triangle |
| correlation matrix among the five composite-model features (stationary shielding, PCM, Desmond, its |
| vibrational analogue, QCD), and a PCM-vs-Desmond Pearson r table by nucleus and solvent. The notebook |
| supplies the correlation table(s) computed by delta22.py and calls these functions directly. |
| """ |
| import numpy as np |
| import seaborn as sns |
| import matplotlib.pyplot as plt |
|
|
|
|
| def plot_feature_correlation_heatmap(corr_matrix, vmin, vmax, cmap, title="", figsize=(6, 5), save_path=None): |
| """Lower-triangle seaborn heatmap of a correlation matrix (Pearson r).""" |
| |
| |
| trimmed = corr_matrix.iloc[1:, :-1] |
| mask = np.triu(np.ones(trimmed.shape, dtype=bool), k=1) |
| fig, ax = plt.subplots(figsize=figsize) |
| sns.heatmap(trimmed, mask=mask, annot=True, fmt=".3f", cmap=cmap, vmin=vmin, vmax=vmax, |
| square=True, cbar=False, ax=ax) |
| ax.set_title(title, fontsize=11) |
| fig.tight_layout() |
| if save_path: |
| fig.savefig(save_path, dpi=300, bbox_inches="tight") |
| return fig |
|
|
|
|
| def plot_pcm_desmond_correlation_table(corr_table, figsize=(13, 4.5), save_path=None): |
| """Annotated seaborn heatmap of PCM-vs-Desmond Pearson r: rows = nucleus, columns = solvent.""" |
| |
| fig, ax = plt.subplots(figsize=figsize) |
| sns.heatmap(corr_table, annot=True, fmt=".3f", cmap="RdBu", vmin=-1, vmax=1, square=True, |
| linewidths=0.5, cbar=False, ax=ax) |
| ax.set_title("PCM vs. Desmond Pearson $r$ by Solvent") |
| _sup = {"H": "$^{1}$H", "C": "$^{13}$C"} |
| ax.set_yticklabels([_sup.get(t.get_text(), t.get_text()) for t in ax.get_yticklabels()], rotation=0) |
| fig.tight_layout() |
| if save_path: |
| fig.savefig(save_path, dpi=300, bbox_inches="tight") |
| return fig |
|
|
