complexmogapi_calculator.py

"""
ComplexMoGAPI Calculator
========================
Implements the Total Greenness Score (TGS) for Complex Modified GAPI.
Scoring scale (per article Table 1):
  Green = 3 pts (best / lowest environmental impact)
  Yellow = 2 pts
  Red    = 1 pt  (worst / highest environmental impact)

TGS = sum of all parameter scores.
Max TGS = 21 params × 3 = 63 (all-green)
Min TGS = 21 params × 1 = 21 (all-red)
"""

from typing import Dict, Any

# ─── PRE-ANALYSIS PARAMETERS ──────────────────────────────────────────────────

PRE_ANALYSIS_PARAMS = [
    {
        "id": "pre_yield",
        "label": "Yield / Selectivity",
        "block": "Pre-Analysis",
        "options": [
            {"label": ">89%", "score": 3, "color": "green"},
            {"label": "70–89%", "score": 2, "color": "yellow"},
            {"label": "<70%", "score": 1, "color": "red"},
            {"label": "Not applicable", "score": 0, "color": "muted"},
        ],
    },
    {
        "id": "pre_temp_time",
        "label": "Temperature / Time",
        "block": "Pre-Analysis",
        "options": [
            {"label": "Room temperature, <1 h", "score": 3, "color": "green"},
            {"label": "Room temperature, >1 h OR Heating/Cooling, <1 h OR Cooling to 0°C", "score": 2, "color": "yellow"},
            {"label": "Heating, >1 h OR Cooling <0°C", "score": 1, "color": "red"},
            {"label": "Not applicable", "score": 0, "color": "muted"},
        ],
    },
    {
        "id": "pre_green_economy",
        "label": "Relation to Green Economy (rules met)",
        "block": "Pre-Analysis",
        "options": [
            {"label": "5–6 rules met", "score": 3, "color": "green"},
            {"label": "3–4 rules met", "score": 2, "color": "yellow"},
            {"label": "1–2 rules met", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "pre_health_hazard",
        "label": "Reagents Health Hazard (NFPA)",
        "block": "Pre-Analysis",
        "options": [
            {"label": "NFPA health 0–1 (slightly toxic/irritant)", "score": 3, "color": "green"},
            {"label": "NFPA health 2–3 (moderately toxic)", "score": 2, "color": "yellow"},
            {"label": "NFPA health 4 (serious injury / carcinogen)", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "pre_safety_hazard",
        "label": "Reagents Safety Hazard (NFPA flammability)",
        "block": "Pre-Analysis",
        "options": [
            {"label": "NFPA flammability/instability 0–1, no special hazards", "score": 3, "color": "green"},
            {"label": "NFPA flammability/instability 2–3, or special hazard", "score": 2, "color": "yellow"},
            {"label": "NFPA flammability/instability 4", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "pre_instrument",
        "label": "Technical Setup (Instrumentation)",
        "block": "Pre-Analysis",
        "options": [
            {"label": "Common setup", "score": 3, "color": "green"},
            {"label": "Additional/semi-advanced instruments", "score": 2, "color": "yellow"},
            {"label": "Pressure >1 atm or glove box", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "pre_energy",
        "label": "Energy Consumption",
        "block": "Pre-Analysis",
        "options": [
            {"label": "≤0.1 kWh per sample", "score": 3, "color": "green"},
            {"label": "≤1.5 kWh per sample", "score": 2, "color": "yellow"},
            {"label": ">1.5 kWh per sample", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "pre_occupational",
        "label": "Occupational Hazard",
        "block": "Pre-Analysis",
        "options": [
            {"label": "Hermetization of the process", "score": 3, "color": "green"},
            {"label": "—", "score": 2, "color": "yellow"},
            {"label": "Emission of vapours to atmosphere", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "pre_workup",
        "label": "Workup and Purification",
        "block": "Pre-Analysis",
        "options": [
            {"label": "None or simple processes", "score": 3, "color": "green"},
            {"label": "Standard purification techniques", "score": 2, "color": "yellow"},
            {"label": "Advanced purification techniques", "score": 1, "color": "red"},
            {"label": "Not applicable", "score": 0, "color": "muted"},
        ],
    },
    {
        "id": "pre_purity",
        "label": "Purity of End Product",
        "block": "Pre-Analysis",
        "options": [
            {"label": ">98%", "score": 3, "color": "green"},
            {"label": "97–98%", "score": 2, "color": "yellow"},
            {"label": "<97%", "score": 1, "color": "red"},
            {"label": "Not applicable", "score": 0, "color": "muted"},
        ],
    },
]

# ─── ANALYTICAL PROCEDURE PARAMETERS ──────────────────────────────────────────

ANALYTICAL_PARAMS = [
    # Sample Preparation
    {
        "id": "an_collection",
        "label": "Collection (1)",
        "block": "Sample Preparation",
        "options": [
            {"label": "In-line", "score": 3, "color": "green"},
            {"label": "On-line or at-line", "score": 2, "color": "yellow"},
            {"label": "Off-line", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "an_preservation",
        "label": "Preservation (2)",
        "block": "Sample Preparation",
        "options": [
            {"label": "None", "score": 3, "color": "green"},
            {"label": "Chemical or physical", "score": 2, "color": "yellow"},
            {"label": "Physicochemical", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "an_transport",
        "label": "Transport (3)",
        "block": "Sample Preparation",
        "options": [
            {"label": "None", "score": 3, "color": "green"},
            {"label": "Required", "score": 2, "color": "yellow"},
            {"label": "—", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "an_storage",
        "label": "Storage (4)",
        "block": "Sample Preparation",
        "options": [
            {"label": "None", "score": 3, "color": "green"},
            {"label": "Under normal conditions", "score": 2, "color": "yellow"},
            {"label": "Under special conditions", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "an_method_type",
        "label": "Type of method: direct/indirect (5)",
        "block": "Sample Preparation",
        "options": [
            {"label": "No sample preparation", "score": 3, "color": "green"},
            {"label": "Simple procedures (filtration, decantation)", "score": 2, "color": "yellow"},
            {"label": "Extraction required", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "an_extraction_scale",
        "label": "Scale of extraction (6)",
        "block": "Sample Preparation",
        "options": [
            {"label": "Nanoextraction", "score": 3, "color": "green"},
            {"label": "Microextraction", "score": 2, "color": "yellow"},
            {"label": "Macroextraction", "score": 1, "color": "red"},
            {"label": "Not applicable", "score": 0, "color": "muted"},
        ],
    },
    {
        "id": "an_solvents_type",
        "label": "Solvents/Reagents used (7)",
        "block": "Sample Preparation",
        "options": [
            {"label": "Solvent-free methods", "score": 3, "color": "green"},
            {"label": "Green solvents/reagents", "score": 2, "color": "yellow"},
            {"label": "Non-green solvents/reagents", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "an_additional_treatments",
        "label": "Additional treatments (8)",
        "block": "Sample Preparation",
        "options": [
            {"label": "None", "score": 3, "color": "green"},
            {"label": "Simple (extract clean-up, solvent removal)", "score": 2, "color": "yellow"},
            {"label": "Advanced (derivatization, mineralization)", "score": 1, "color": "red"},
        ],
    },
    # Reagents and Solvents
    {
        "id": "an_amount",
        "label": "Amount of reagents/solvents (9)",
        "block": "Reagents & Solvents",
        "options": [
            {"label": "<10 mL or <10 g", "score": 3, "color": "green"},
            {"label": "10–100 mL or 10–100 g", "score": 2, "color": "yellow"},
            {"label": ">100 mL or >100 g", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "an_health_hazard",
        "label": "Health hazard (10)",
        "block": "Reagents & Solvents",
        "options": [
            {"label": "NFPA health 0–1 (slightly toxic/irritant)", "score": 3, "color": "green"},
            {"label": "NFPA health 2–3 (moderately toxic)", "score": 2, "color": "yellow"},
            {"label": "NFPA health 4 (serious injury / carcinogen)", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "an_safety_hazard",
        "label": "Safety hazard (11)",
        "block": "Reagents & Solvents",
        "options": [
            {"label": "NFPA flammability/instability 0–1, no special hazards", "score": 3, "color": "green"},
            {"label": "NFPA flammability/instability 2–3, or special hazard", "score": 2, "color": "yellow"},
            {"label": "NFPA flammability/instability 4", "score": 1, "color": "red"},
        ],
    },
    # Instrumentation
    {
        "id": "an_energy",
        "label": "Energy (12)",
        "block": "Instrumentation",
        "options": [
            {"label": "≤0.1 kWh per sample", "score": 3, "color": "green"},
            {"label": "≤1.5 kWh per sample", "score": 2, "color": "yellow"},
            {"label": ">1.5 kWh per sample", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "an_occupational",
        "label": "Occupational hazard (13)",
        "block": "Instrumentation",
        "options": [
            {"label": "Hermetization of the analytical process", "score": 3, "color": "green"},
            {"label": "—", "score": 2, "color": "yellow"},
            {"label": "Emission of vapours to atmosphere", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "an_waste",
        "label": "Waste (14)",
        "block": "Instrumentation",
        "options": [
            {"label": "<1 mL or <1 g", "score": 3, "color": "green"},
            {"label": "1–10 mL or 1–10 g", "score": 2, "color": "yellow"},
            {"label": ">10 mL or >10 g", "score": 1, "color": "red"},
        ],
    },
    {
        "id": "an_waste_treatment",
        "label": "Waste treatment (15)",
        "block": "Instrumentation",
        "options": [
            {"label": "Recycling", "score": 3, "color": "green"},
            {"label": "Degradation or passivation", "score": 2, "color": "yellow"},
            {"label": "No treatment", "score": 1, "color": "red"},
        ],
    },
]

ALL_PARAMS = PRE_ANALYSIS_PARAMS + ANALYTICAL_PARAMS
# Quantification mark: 5 pts (yes, oval shown) or 1 pt (no, qualification only) per article
QUANT_PTS_YES = 5
QUANT_PTS_NO = 1
BASE_MAX_TGS = 80 # 25 params * 3 (75) + 5 (Quantification)


class ComplexMoGAPICalculator:
    """Calculates the Total Greenness Score (TGS) for ComplexMoGAPI."""

    def score_param(self, param_id: str, option_index: int) -> Dict[str, Any]:
        """Score a single parameter given its id and the chosen option index (0=green,1=yellow,2=red)."""
        param = next((p for p in ALL_PARAMS if p["id"] == param_id), None)
        if param is None:
            return {"score": 1, "color": "red", "label": "Unknown", "option": "N/A"}
        idx = max(0, min(option_index, len(param["options"]) - 1))
        opt = param["options"][idx]
        return {
            "param_id": param_id,
            "param_label": param["label"],
            "block": param["block"],
            "option_index": idx,
            "option_label": opt["label"],
            "score": opt["score"],
            "color": opt["color"],
        }

    def calculate(self, selections: Dict[str, int], has_quantification: bool = True,
                   e_factor: float = 0.0) -> Dict[str, Any]:
        """
        Calculate TGS from a dict of {param_id: option_index}.
        option_index: 0 = Green (3 pts), 1 = Yellow (2 pts), 2 = Red (1 pt).
        has_quantification: True = oval shown = 5 pts, False = 1 pt (per ComplexGAPI article).
        e_factor: numeric only; displayed but NOT included in TGS.
        Returns structured results including breakdown, TGS, and greenness verdict.
        """
        breakdown = []
        tgs = 0
        zeros = 0

        for param in ALL_PARAMS:
            pid = param["id"]
            idx = selections.get(pid, 0)  # Default to green if not provided
            result = self.score_param(pid, int(idx))
            breakdown.append(result)
            if result["score"] == 0:
                zeros += 1
            else:
                tgs += result["score"]

        # Quantification mark (per article: oval = 5 pts, no oval = 1 pt)
        quant_pts = QUANT_PTS_YES if has_quantification else QUANT_PTS_NO
        tgs += quant_pts

        # Calculate max_score dynamically based strictly on the original paper implementation
        max_tgs = BASE_MAX_TGS - (3 * zeros)

        # Greenness percentage is calculated directly as (tgs / max_tgs) * 100
        tgs_pct = (tgs / max_tgs) * 100 if max_tgs > 0 else 0

        if tgs_pct >= 75:
            verdict = "Excellent Greenness"
            verdict_color = "green"
        elif tgs_pct >= 50:
            verdict = "Good Greenness"
            verdict_color = "yellow_high"
        elif tgs_pct >= 25:
            verdict = "Moderate Greenness"
            verdict_color = "yellow"
        else:
            verdict = "Poor Greenness"
            verdict_color = "red"

        color_counts = {
            "green": sum(1 for b in breakdown if b["color"] == "green"),
            "yellow": sum(1 for b in breakdown if b["color"] == "yellow"),
            "red": sum(1 for b in breakdown if b["color"] == "red"),
        }

        pre_breakdown = [b for b in breakdown if b["param_id"].startswith("pre_")]
        an_breakdown  = [b for b in breakdown if b["param_id"].startswith("an_")]

        return {
            "tgs": tgs,
            "tgs_max": max_tgs,
            "tgs_pct": round(tgs_pct, 1),
            "verdict": verdict,
            "verdict_color": verdict_color,
            "color_counts": color_counts,
            "breakdown": breakdown,
            "pre_analysis_breakdown": pre_breakdown,
            "analytical_breakdown": an_breakdown,
            "has_quantification": has_quantification,
            "quant_pts": quant_pts,
            "e_factor": e_factor,
            "param_definitions": ALL_PARAMS,
        }


def get_param_definitions() -> list:
    """Returns the full parameter definitions for frontend rendering."""
    return ALL_PARAMS