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Binary Blending Tool CLI
Collects additive SMILES, base fuel selection, and sweep parameters
from the user interactively.
"""
from typing import Optional, List, Tuple
def _get_additive_smiles() -> str:
from rdkit import Chem
from rdkit.Chem import Descriptors
print("\nAdditive Configuration")
print("-" * 40)
while True:
smiles = input("Enter additive SMILES: ").strip()
if not smiles:
print("❌ SMILES cannot be empty.")
continue
mol = Chem.MolFromSmiles(smiles)
if mol is None:
print(f"❌ Invalid SMILES: '{smiles}'. Please try again.")
continue
formula = Chem.rdMolDescriptors.CalcMolFormula(mol)
mw = Descriptors.MolWt(mol)
print(f" ✓ Valid molecule: {formula} (MW: {mw:.2f} g/mol)")
return smiles
def _get_base_fuel() -> Tuple[str, Optional[List[str]], Optional[List[float]]]:
from applications.mixture_aware_generator.cli import get_custom_base_fuel
print("\nBase Fuel Selection:")
print("1. Fossil diesel (typical petroleum diesel)")
print("2. Biodiesel (FAME)")
print("3. Custom (enter your own composition)")
while True:
choice = input("\nSelect base fuel (1-3): ").strip()
if choice == "1":
print("✓ Using fossil diesel")
return "fossil_diesel", None, None
elif choice == "2":
print("✓ Using biodiesel")
return "biodiesel", None, None
elif choice == "3":
smiles, fracs = get_custom_base_fuel()
if smiles is None:
print(" → Defaulting to fossil diesel.")
return "fossil_diesel", None, None
return "custom", smiles, fracs
else:
print("❌ Invalid choice. Enter 1, 2, or 3.")
def _get_sweep_config() -> Tuple[float, float, int]:
print("\nSweep Configuration")
print("-" * 40)
print("Define the range of additive mole fractions to evaluate.")
while True:
try:
raw = input("Min additive mole fraction [default 0.00]: ").strip()
min_frac = float(raw) if raw else 0.0
if not 0.0 <= min_frac < 1.0:
print("❌ Min fraction must be in [0, 1).")
continue
break
except ValueError:
print("❌ Please enter a number.")
while True:
try:
raw = input("Max additive mole fraction [default 0.30]: ").strip()
max_frac = float(raw) if raw else 0.30
if not min_frac < max_frac <= 1.0:
print(f"❌ Max fraction must be greater than {min_frac:.3f} and ≤ 1.")
continue
break
except ValueError:
print("❌ Please enter a number.")
while True:
try:
raw = input("Number of sweep steps [default 20]: ").strip()
n_steps = int(raw) if raw else 20
if n_steps < 2:
print("❌ Need at least 2 steps.")
continue
break
except ValueError:
print("❌ Please enter a whole number.")
return min_frac, max_frac, n_steps
def get_user_config() -> dict:
"""Interactive CLI — returns a config dict that maps directly to run_blend_sweep kwargs."""
print("=" * 70)
print("BINARY BLENDING TOOL")
print("=" * 70)
print("\nPredict how DCN and YSI change as a single additive is blended")
print("into a base fuel across a range of mole fractions.")
additive_smiles = _get_additive_smiles()
base_fuel_type, base_fuel_smiles, base_fuel_mole_fractions = _get_base_fuel()
min_frac, max_frac, n_steps = _get_sweep_config()
print("\n" + "=" * 70)
print("CONFIGURATION SUMMARY")
print("=" * 70)
print(f" Additive SMILES : {additive_smiles}")
print(f" Base fuel : {base_fuel_type}")
if base_fuel_smiles:
print(f" Base components : {len(base_fuel_smiles)}")
print(f" Sweep : {min_frac:.3f} → {max_frac:.3f} ({n_steps} steps)")
print("=" * 70)
return {
"additive_smiles": additive_smiles,
"base_fuel_type": base_fuel_type,
"base_fuel_smiles": base_fuel_smiles,
"base_fuel_mole_fractions": base_fuel_mole_fractions,
"min_fraction": min_frac,
"max_fraction": max_frac,
"n_steps": n_steps,
}
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