`energy-diagram`¶

Overview¶

energy-diagram draws an energy diagram from numeric values only.

No structure input
No energy calculation
No --thermo / --dft

-i/--input accepts either:

multiple numeric arguments
a list-like numeric string

Usage¶

pdb2reaction energy-diagram -i VALUES... [-o OUTPUT] [--label-x ...] [--label-y ...]

Examples¶

# Multiple numeric arguments
pdb2reaction energy-diagram -i 0 12.5 4.3 -o energy.png

# List string
pdb2reaction energy-diagram -i "[-205.1, -190.4, -198.7]" -o energy.png

# X/Y labels
pdb2reaction energy-diagram -i 0 12.5 4.3 --label-x R TS P --label-y "ΔE (kcal/mol)" -o energy.png

CLI options¶

Option	Description	Default
`-i, --input TEXT ...`	Numeric values (multiple args or list-like string).	Required
`-o, --output PATH`	Output image path (`.png/.jpg/.jpeg/.svg/.pdf`).	`energy_diagram.png`
`--label-x TEXT ...`	X-axis state labels. Count must match input value count.	`S1, S2, ...`
`--label-y TEXT`	Y-axis label.	`ΔE (kcal/mol)`

Notes¶

Input order is used directly as plotting order.
At least two numeric values are required.