qmmd.qmcalc.visAnalysis.plotFigs

Attributes

parser

Functions

lin_reg(→ None)	Plot linear regression line and its equation/R2.
plot_benchmarking_bar(→ None)	Plot benchmarking statistical measures.
plot_barriers_bar(→ None)	Plot elimination barriers.
plot_regression_analysis(→ None)	Plot various regression analyses.
_plot_single_regression(→ None)	Internal helper to plot a single regression analysis.
_plot_charge_correlations(→ None)	Internal helper to plot multiple charge correlations.

Module Contents

qmmd.qmcalc.visAnalysis.plotFigs.lin_reg(m: float, c: float, r2: float, xlimit: Tuple[float, float], leg_loc: str, font_size: str = 'x-small') → None

Plot linear regression line and its equation/R2.

Parameters:

• m (float) – Slope.

• c (float) – Intercept.

• r2 (float) – R-squared value.

• xlimit (Tuple[float, float]) – X-axis limits.

• leg_loc (str) – Legend location.

• font_size (str, optional) – Font size for the legend.

qmmd.qmcalc.visAnalysis.plotFigs.plot_benchmarking_bar(save_path: str = 'Benchmarking Statistical Measures.png') → None

Plot benchmarking statistical measures.

Parameters:

save_path (str, optional) – Path to save the plot.

qmmd.qmcalc.visAnalysis.plotFigs.plot_barriers_bar(save_path: str = 'Elimination Barrier for Different Mechanisms.png') → None

Plot elimination barriers.

Parameters:

save_path (str, optional) – Path to save the plot.

qmmd.qmcalc.visAnalysis.plotFigs.plot_regression_analysis(data_path: str = '.', combination: str = 'outputs/CombinationI') → None

Plot various regression analyses.

Parameters:

• data_path (str, optional) – Path to the data directory.

• combination (str, optional) – Combination ID.

qmmd.qmcalc.visAnalysis.plotFigs._plot_single_regression(df: pandas.DataFrame, config_dict: Dict[str, Any], x_col: str, y_col: str, x_label: str, y_label: str, save_path: str) → None

Internal helper to plot a single regression analysis.

qmmd.qmcalc.visAnalysis.plotFigs._plot_charge_correlations(df: pandas.DataFrame, prop_dict: Dict[str, Any], combination: str) → None

Internal helper to plot multiple charge correlations.

qmmd.qmcalc.visAnalysis.plotFigs.parser