#!/usr/bin/env python3 # -*- coding: utf-8 -*- """ point_group_inf.py (CLI using tkpointgroup) - Pure Python (NumPy) point-group operations and orbits tool. - Input: Schoenflies (Cnv, Dnh, Td, Oh, ...) or representative international symbols (4/mmm, -3m, m-3m, ...). - Modes: * No --p given: print generators or full group operations (3x3). * With --p: compute symmetry orbits for given points; optionally compress to independent representatives and list ops that generate them. # 対応一覧 python point_group_inf.py --list # C3v の全操作を表示（既定はテキスト） python point_group_inf.py C3v # D4h の generator だけ python point_group_inf.py D4h --generators # Td の全操作を JSON で取得 python point_group_inf.py Td --json > Td_ops.json # 4/mmm の全操作を CSV で取得（Excel 等に取り込みやすい） python point_group_inf.py 4/mmm --csv > 4mmm_ops.csv # 表示の丸め桁数変更 python point_group_inf.py Oh --round 6 # 1) C3v, 入力点 (1,0,0) の軌道（全等価点と生成操作） python point_group_inf.py C3v --p 1,0,0 # 2) D4h, 2点の「独立代表点」のみ（どの対称操作で得られるか付き） python point_group_inf.py D4h --p 1,0,0 --p 0.2,0.3,0.4 --independent-only # 3) 4/mmm, JSON で受け取り、他ツールに渡す python point_group_inf.py 4/mmm --p 0,0,1 --independent-only --json > reps.json # 4) -3m（D3d）で CSV（Excelに読み込み） python point_group_inf.py D3d --p 0.1,0.2,0.3 --csv """ import json import csv import sys import argparse import numpy as np import tkpointgroup as pg # ========= I/O 補助 ========= def parse_point(arg: str) -> np.ndarray: try: x,y,z = [float(s) for s in arg.split(",")] except Exception: raise argparse.ArgumentTypeError(f"Point must be x,y,z (got '{arg}')") return np.array([x,y,z], float) def fmt_vec(v, prec=6): return "(" + ", ".join(f"{x:.{prec}f}" for x in v) + ")" def print_matrix(M, prec=3): fmt = f"{{: .{prec}f}}" rows = ["[" + " ".join(fmt.format(v) for v in row) + "]" for row in M] return "\n".join(rows) # ========= CLI ========= def main(): ap = argparse.ArgumentParser(description="Point-group operations & symmetry orbits (pure NumPy).") ap.add_argument("symbol", nargs="?", help="Point group symbol (e.g., C3v, D4h, Td, Oh, 4/mmm, -3m, m-3m)") ap.add_argument("--generators", action="store_true", help="Show generators only (no --p).") ap.add_argument("--json", action="store_true", help="Output as JSON (machine readable).") ap.add_argument("--csv", action="store_true", help="Output as CSV (machine readable).") ap.add_argument("--round", type=int, default=3, help="Display precision for text output (default: 3).") ap.add_argument("--list", action="store_true", help="List supported point-group symbols and exit.") # Orbits options ap.add_argument("--p", dest="points", action="append", type=parse_point, help="Point x,y,z (repeatable). Example: --p 1,0,0 --p 0.2,0.3,0.4") ap.add_argument("--independent-only", action="store_true", help="With --p: show only independent representatives.") ap.add_argument("--tol", type=float, default=1e-8, help="Tolerance for point equivalence (default 1e-8).") # 記法相互変換（簡易） ap.add_argument("--to-hm", action="store_true", help="Convert given symbol (Schoenflies) to Herman–Mauguin.") ap.add_argument("--to-s", action="store_true", help="Convert given symbol (Herman–Mauguin) to Schoenflies.") args = ap.parse_args() if args.list: print("# Supported point groups:") print(", ".join(pg.supported_symbols())) return if not args.symbol: ap.error("symbol is required (try --list)") # 記法相互変換だけを行うショートパス if args.to_hm: print(pg.schoenflies_to_hm(args.symbol)) return if args.to_s: print(pg.hm_to_schoenflies(args.symbol)) return # ===== モード分岐 ===== if not args.points: # --- 操作の列挙モード --- if args.generators: ops = pg.generators_for(args.symbol) if not ops: ops = pg.get_all_operations(args.symbol) else: ops = pg.get_all_operations(args.symbol) if args.json: payload = { "symbol": pg.normalize_symbol(args.symbol), "count": len(ops), "operations": [ {"label": lab, "matrix": np.asarray(M, float).round(10).tolist()} for lab, M in ops ] } print(json.dumps(payload, ensure_ascii=False, indent=2)) return if args.csv: w = csv.writer(sys.stdout) w.writerow(["symbol", pg.normalize_symbol(args.symbol)]) w.writerow(["count", len(ops)]) w.writerow(["label", "m11","m12","m13","m21","m22","m23","m31","m32","m33"]) for lab, M in ops: flat = list(np.asarray(M, float).round(10).flatten()) w.writerow([lab] + flat) return print(f"# Point group: {args.symbol} (operations: {len(ops)})") print(f"# Mode: {'Generators' if args.generators else 'All operations'}") for i, (lab, M) in enumerate(sorted(ops, key=lambda t: (t[0], pg.mat_key(t[1]))), 1): print(f"\n[{i:02d}] {lab}") print(print_matrix(M, prec=args.round)) return # --- 軌道/代表点モード --- mats = pg.build_group(args.symbol) ops = pg.label_elements(mats) # [(label, M)] labels = [lab for lab,_ in ops] Ms = [M for _,M in ops] all_items = [] for idx, p in enumerate(args.points): orbit = pg.orbit_for_point(Ms, p, tol=args.tol) # [(q, [op_ids])] if args.independent_only: reps = pg.dedup_points(orbit, tol=args.tol) all_items.append({ "input_index": idx, "input_point": p, "representatives": [ {"point": q, "op_indices": op_ids, "ops": [labels[i] for i in op_ids]} for (q, op_ids) in reps ] }) else: entries = [] for q, op_ids in orbit: entries.append({ "point": q, "op_indices": op_ids, "ops": [labels[i] for i in op_ids] }) all_items.append({ "input_index": idx, "input_point": p, "orbit": entries }) # 出力 if args.json: if args.independent_only: payload = { "symbol": args.symbol, "ops_count": len(ops), "inputs": [ { "input_index": it["input_index"], "input_point": np.asarray(it["input_point"], float).tolist(), "representatives": [ {"point": np.asarray(rep["point"], float).tolist(), "op_indices": rep["op_indices"], "ops": rep["ops"]} for rep in it["representatives"] ] } for it in all_items ] } else: payload = { "symbol": args.symbol, "ops_count": len(ops), "inputs": [ { "input_index": it["input_index"], "input_point": np.asarray(it["input_point"], float).tolist(), "orbit": [ {"point": np.asarray(ent["point"], float).tolist(), "op_indices": ent["op_indices"], "ops": ent["ops"]} for ent in it["orbit"] ] } for it in all_items ] } print(json.dumps(payload, ensure_ascii=False, indent=2)) return if args.csv: w = csv.writer(sys.stdout) if args.independent_only: w.writerow(["symbol", args.symbol]) w.writerow(["ops_count", len(ops)]) w.writerow(["input_index","input_x","input_y","input_z","rep_x","rep_y","rep_z","op_indices","ops_labels"]) for it in all_items: ip = it["input_point"] for rep in it["representatives"]: q = rep["point"] w.writerow([it["input_index"], ip[0], ip[1], ip[2], q[0], q[1], q[2], ";".join(map(str, rep["op_indices"])), ";".join(rep["ops"])]) else: w.writerow(["symbol", args.symbol]) w.writerow(["ops_count", len(ops)]) w.writerow(["input_index","input_x","input_y","input_z","orbit_x","orbit_y","orbit_z","op_indices","ops_labels"]) for it in all_items: ip = it["input_point"] for ent in it["orbit"]: q = ent["point"] w.writerow([it["input_index"], ip[0], ip[1], ip[2], q[0], q[1], q[2], ";".join(map(str, ent["op_indices"])), ";".join(ent["ops"])]) return # human-readable print(f"# Point group: {args.symbol} (ops: {len(ops)})") for it in all_items: ip = it["input_point"] print(f"\nInput[{it['input_index']}]: {fmt_vec(ip, args.round)}") if args.independent_only: reps = it["representatives"] print(f" Representatives: {len(reps)}") for j, rep in enumerate(reps, 1): q = rep["point"] print(f" [{j:02d}] {fmt_vec(q, args.round)} | ops: {', '.join(rep['ops'])}") else: orb = it["orbit"] print(f" Orbit size: {len(orb)}") for j, ent in enumerate(orb, 1): q = ent["point"] print(f" [{j:02d}] {fmt_vec(q, args.round)} | ops: {', '.join(ent['ops'])}") if __name__ == "__main__": main() input("\nPress ENTER to terminate>>\n")