main.py

import tkinter as tk
from tkinter import ttk, messagebox
from datetime import datetime, date
import statistics
import csv
import os

# ================== Paths ==================
EXPORT_DIR = "data/exports"
os.makedirs(EXPORT_DIR, exist_ok=True)

# ================== Batch Data ==================
batch_data = {}
sample_counter = 1
current_sample_id = None
measurements = []

# ================== Sample Management ==================
def new_sample():
    global sample_counter, current_sample_id, measurements

    current_sample_id = f"SAMPLE_{sample_counter:03d}"
    sample_counter += 1
    measurements = []

    reset_table_only()
    summary_var.set(f"Current Sample: {current_sample_id}")

def reset_table_only():
    for row in tree.get_children():
        tree.delete(row)

# ================== Core Calculation ==================
def calculate_caffeine():
    try:
        max_rep = int(entry_reps.get())
        if len(measurements) >= max_rep:
            messagebox.showwarning("Limit Reached", "Maximum number of replicates reached.")
            return

        Asamp = float(entry_Asamp.get())
        slope = float(entry_slope.get())
        mass = float(entry_mass.get())
        volume_ml = float(entry_volume.get())
        dilution = float(entry_dilution.get())
        wdm = float(entry_wdm.get())

        if slope == 0 or mass == 0 or wdm == 0:
            raise ValueError

        # ---- Calculations ----
        C = Asamp / slope
        amount_mg = C * (volume_ml / 1000) * dilution
        mg_per_g = amount_mg / mass
        percent = mg_per_g / 10 * (100 / wdm)

        timestamp = datetime.now().strftime("%Y-%m-%d %H:%M:%S")

        record = {
            "Asamp": Asamp,
            "C": C,
            "total": amount_mg,
            "mg_g": mg_per_g,
            "percent": percent,
            "time": timestamp
        }

        measurements.append(record)

        tree.insert(
            "",
            "end",
            values=(
                len(measurements),
                timestamp,
                f"{Asamp:.2f}",
                f"{C:.2f}",
                f"{amount_mg:.2f}",
                f"{mg_per_g:.2f}",
                f"{percent:.2f}"
            )
        )

        update_summary()

    except ValueError:
        messagebox.showerror("Input Error", "Please enter valid numeric values.")

# ================== Summary ==================
def update_summary():
    if not measurements:
        return

    percents = [m["percent"] for m in measurements]

    mean_val = statistics.mean(percents)
    sd_val = statistics.stdev(percents) if len(percents) > 1 else 0
    rsd_val = (sd_val / mean_val) * 100 if mean_val != 0 else 0

    summary_var.set(
        f"Current Sample: {current_sample_id}\n"
        f"Replicates: {len(percents)}\n"
        f"Mean (% w/w): {mean_val:.2f}\n"
        f"SD: {sd_val:.2f}\n"
        f"RSD (%): {rsd_val:.2f}"
    )

    batch_data[current_sample_id] = {
        "measurements": measurements.copy(),
        "summary": {
            "mean": mean_val,
            "sd": sd_val,
            "rsd": rsd_val
        }
    }

# ================== Export CSV ==================
def export_csv():
    if not batch_data:
        messagebox.showwarning("No Data", "No batch data to export.")
        return

    filename = f"TCC_Export_{date.today().strftime('%Y%m%d')}.csv"
    filepath = os.path.join(EXPORT_DIR, filename)

    with open(filepath, "w", newline="", encoding="utf-8") as f:
        writer = csv.writer(f)
        writer.writerow([
            "SampleID", "Replicate", "DateTime",
            "Asamp", "C_mg_L", "Total_mg", "mg_g", "Percent_w_w",
            "Mean", "SD", "RSD"
        ])

        for sample_id, data in batch_data.items():
            summary = data["summary"]
            for i, m in enumerate(data["measurements"], start=1):
                writer.writerow([
                    sample_id,
                    i,
                    m["time"],
                    f"{m['Asamp']:.2f}",
                    f"{m['C']:.2f}",
                    f"{m['total']:.2f}",
                    f"{m['mg_g']:.2f}",
                    f"{m['percent']:.2f}",
                    f"{summary['mean']:.2f}",
                    f"{summary['sd']:.2f}",
                    f"{summary['rsd']:.2f}"
                ])

    messagebox.showinfo("Export Complete", f"CSV exported:\n{filepath}")

# ================== GUI ==================
root = tk.Tk()
root.title("TCC – Tea Caffeine Calculator")
root.geometry("950x700")

frame = ttk.Frame(root, padding=15)
frame.pack(fill="both", expand=True)

# ---- Inputs ----
inputs = [
    ("Sample Area (Asamp)", "Asamp"),
    ("Calibration Slope", "slope"),
    ("Sample Mass (g)", "mass"),
    ("Extraction Volume (mL)", "volume"),
    ("Dilution Factor", "dilution"),
    ("Dry Matter (%)", "wdm")
]

entries = {}
for i, (label, key) in enumerate(inputs):
    ttk.Label(frame, text=label).grid(row=i, column=0, sticky="w", pady=4)
    e = ttk.Entry(frame)
    e.grid(row=i, column=1, pady=4)
    entries[key] = e

entry_Asamp = entries["Asamp"]
entry_slope = entries["slope"]
entry_mass = entries["mass"]
entry_volume = entries["volume"]
entry_dilution = entries["dilution"]
entry_wdm = entries["wdm"]

# Defaults
entry_mass.insert(0, "1")
entry_volume.insert(0, "300")
entry_dilution.insert(0, "10")
entry_wdm.insert(0, "100")

# ---- Replicates ----
ttk.Label(frame, text="Max Replicates").grid(row=0, column=2, padx=20)
entry_reps = ttk.Spinbox(frame, from_=1, to=20, width=5)
entry_reps.set(6)
entry_reps.grid(row=0, column=3)

# ---- Buttons ----
ttk.Button(frame, text="Calculate", command=calculate_caffeine).grid(row=7, column=0, pady=10)
ttk.Button(frame, text="New Sample", command=new_sample).grid(row=7, column=1, pady=10)
ttk.Button(frame, text="Export CSV (Batch)", command=export_csv).grid(row=7, column=2, pady=10)

# ---- Table ----
columns = ("#", "DateTime", "Asamp", "C (mg/L)", "Total (mg)", "mg/g", "% w/w")
tree = ttk.Treeview(frame, columns=columns, show="headings", height=10)

for col in columns:
    tree.heading(col, text=col)
    tree.column(col, anchor="center")

tree.grid(row=8, column=0, columnspan=4, pady=15, sticky="nsew")

# ---- Summary ----
summary_var = tk.StringVar()
ttk.Label(frame, textvariable=summary_var, foreground="blue").grid(
    row=9, column=0, columnspan=4, pady=10
)

# ---- Init ----
new_sample()
root.mainloop()