import numpy as np import scipy from scipy.signal import savgol_filter from typing import Dict, List import matplotlib.pyplot as plt import io import base64 import google.generativeai as genai import faiss from openai import OpenAI import json import os import pandas as pd genai.configure( api_key=os.environ.get("GOOGLE_API_KEY") ) model = genai.GenerativeModel("gemini-2.5-flash") BASE_DIR = os.path.dirname(os.path.abspath(__file__)) csv_path = os.path.join(BASE_DIR, "..", "data", "CATHODES_DATASET.csv") csv_path = os.path.abspath(csv_path) df_base = pd.read_csv(csv_path) def query_faiss_index(query_text, faiss_index_path=None, metadata_path=None, top_k=5): openai_api_key = os.getenv("OPENAI_API_KEY") if not openai_api_key: raise ValueError("OPENAI_API_KEY is not set") client = OpenAI(api_key=openai_api_key) BASE_DIR = os.path.dirname(os.path.abspath(__file__)) if faiss_index_path is None: faiss_index_path = os.path.join(BASE_DIR, "../sentiment/faiss_index.idx") if metadata_path is None: metadata_path = os.path.join(BASE_DIR, "../sentiment/metadata.json") # Load index and metadata index = faiss.read_index(faiss_index_path) with open(metadata_path, "r", encoding="utf-8") as f: metadata = json.load(f) # Get embedding for query response = client.embeddings.create( input=query_text.lower(), model="text-embedding-3-large" ) query_embedding = response.data[0].embedding query_embedding_np = np.array([query_embedding]).astype("float32") faiss.normalize_L2(query_embedding_np) # Search index distances, indices = index.search(query_embedding_np, top_k) results = [] for dist, idx in zip(distances[0], indices[0]): meta = metadata[idx] results.append({ "score": float(dist), "source_pdf": meta["source_pdf"], "page": meta["page"], "chunk_index": meta["chunk_index"], "text_snippet": meta["text"] }) return results def calculate_cv(input_data: Dict) -> Dict: V_start = input_data["V_start"] V_switch = input_data["V_switch"] scan_rate = input_data["scan_rate"] dt = input_data["dt"] sigma = input_data["sigma"] E0 = input_data["E0"] Ip = input_data["Ip"] # --- Time & Voltage Arrays --- t_up = np.arange(0, (V_switch - V_start) / scan_rate, dt) t_down = np.arange(0, (V_switch - V_start) / scan_rate, dt) V_up = V_start + scan_rate * t_up V_down = V_switch - scan_rate * t_down V = np.concatenate([V_up, V_down]) # --- Simulated CV current --- I_ox = Ip * np.exp(-((V - E0) ** 2) / (2 * sigma ** 2)) I_red = -Ip * np.exp(-((V - (E0 - 0.06)) ** 2) / (2 * sigma ** 2)) I = I_ox + I_red # --- Peak Analysis --- idx_ox = np.argmax(I) idx_red = np.argmin(I) V_ox = float(V[idx_ox]) V_red = float(V[idx_red]) delta_V_peak = V_ox - V_red # --- Integrated Charge (Coulombs) --- # ∫ I dt = ∫ I dV × (1/scan_rate) ⇒ simps(I, V) / scan_rate Q = float(scipy.integrate.simpson(I, V) / scan_rate) return { "t": np.concatenate([t_up, t_down]).tolist(), "V": V.tolist(), "I": I.tolist(), "V_ox": V_ox, "V_red": V_red, "delta_V_peak": delta_V_peak, "Q_integrated": Q } def calculate_eis(data: Dict) -> Dict: freqs = np.array(data["frequencies"], dtype=float) Rs, Rct, Cdl, sigma_w = data["Rs"], data["Rct"], data["Cdl"], data["sigma_w"] omega = 2*np.pi*freqs j = 1j # Warburg impedance Zw = sigma_w*(1 - j)/np.sqrt(omega) # Admittances Y_Rct = 1/Rct Y_Cdl = j * omega * Cdl Y_W = 1/Zw Y_par = Y_Rct + Y_Cdl + Y_W Z_parallel= 1/Y_par Z_total = Rs + Z_parallel # Return real & imag parts separately return { "frequencies": freqs.tolist(), "Z_real": np.real(Z_total).tolist(), "Z_imag": np.imag(Z_total).tolist() } def compute_d2QdV2( V: List[float], Q: List[float], window: int = 21, poly: int = 3 ) -> Dict[str, List[float]]: V = np.array(V, dtype=float) Q = np.array(Q, dtype=float) # Ensure monotonic V if not np.all(np.diff(V) > 0): idx = np.argsort(V) V = V[idx] Q = Q[idx] # Smooth and differentiate Qs = savgol_filter(Q, window_length=window, polyorder=poly) dQdV = np.gradient(Qs, V) d2QdV2 = np.gradient(dQdV, V) return {"dQdV": dQdV.tolist(), "d2QdV2": d2QdV2.tolist()} def plot_cv(V, I): fig, ax = plt.subplots() ax.plot(V, I, color='blue') ax.set_title("Cyclic Voltammetry") ax.set_xlabel("Voltage (V)") ax.set_ylabel("Current (A)") ax.grid(True) return fig_to_base64(fig) def plot_eis(Z_real, Z_imag): fig, ax = plt.subplots() ax.plot(Z_real, -np.array(Z_imag), 'o-', color='green') ax.set_title("Nyquist Plot (EIS)") ax.set_xlabel("Z' (Ω)") ax.set_ylabel("-Z'' (Ω)") ax.grid(True) return fig_to_base64(fig) def plot_dqdv(V, dQdV, d2QdV2): fig, ax = plt.subplots() ax.plot(V, dQdV, label="dQ/dV", color='orange') ax.plot(V, d2QdV2, label="d²Q/dV²", color='red') ax.set_title("Q–V Derivatives") ax.set_xlabel("Voltage (V)") ax.set_ylabel("Derivative") ax.legend() ax.grid(True) return fig_to_base64(fig) def fig_to_base64(fig): buf = io.BytesIO() fig.savefig(buf, format="png", bbox_inches="tight") buf.seek(0) img_base64 = base64.b64encode(buf.read()).decode("utf-8") plt.close(fig) return img_base64 def image_to_part(base64_str: str) -> dict: return { "inline_data": { "mime_type": "image/png", "data": base64_str } } def analyze_plots_with_gemini(cv_img: str, eis_img: str, qv_img: str, cathode_name: str, faiss_results: list) -> str: prompt = ( f"""Remove the underscores and .pdf from the source_pdf field in the RAG section below and put it as References at the end of the explanation. You are to explain the results of the calculations of a sodium-ion full cell battery using hard carbon and {cathode_name}. You are a RAG system that takes information only from the RAG section below. And respond with extensive/long explanation in a scientific way and straight to the point without any additional text. Do not include opinions just explanations of the results of the calculations. Lastly shortly analyze the performance of the full cell battery. These are three plots from sodium-ion battery electrochemical analysis. Please summarize the main features observed in: 1. Cyclic Voltammetry (CV) 2. Electrochemical Impedance Spectroscopy (EIS) 3. Q–V and d²Q/dV² analysis Include observations on redox peaks, charge transfer resistance, and plateau features. Remove the underscores and .pdf from the source_pdf field in the RAG section below and put it as References at the end of the explanation. Do not include the PDF file name directly in the explanation. At the end of the explanation, list the full source_pdf file names used as references. RAG Section, use only the information from this section to explain the results: {json.dumps(faiss_results, indent=2)}""" ) try: response = model.generate_content([ prompt, image_to_part(cv_img), image_to_part(eis_img), image_to_part(qv_img), ]) if response.candidates: parts = response.candidates[0].content.parts text_output = " ".join( p.text for p in parts if hasattr(p, "text") and p.text ) return text_output.strip() else: return "Gemini returned no candidates." except Exception as e: return f"Error from Gemini API: {e}" def calculate_all_c(cathode_name: str, input_data: Dict) -> Dict: query_text = ( f"Sodium-ion battery with hard carbon anode and cathode {cathode_name}. " ) faiss_results = query_faiss_index(query_text, top_k=5) cv = calculate_cv(input_data) eis = calculate_eis(input_data) deriv = compute_d2QdV2( V = input_data["V_qv"], Q = input_data["Q_qv"], window = input_data["window"], poly = input_data["poly"] ) cv_plot = plot_cv(cv["V"], cv["I"]) eis_plot = plot_eis(eis["Z_real"], eis["Z_imag"]) qv_plot = plot_dqdv(input_data["V_qv"], deriv["dQdV"], deriv["d2QdV2"]) summary = analyze_plots_with_gemini(cv_plot, eis_plot, qv_plot, cathode_name, faiss_results) return { "plots": { "cv_plot": cv_plot, "eis_plot": eis_plot, "qv_plot": qv_plot, }, "Gemini_Explanation": summary }