init

2026-05-17 08:47:25 +08:00
parent 1159d86b8b
commit 45513fe334
27 changed files with 4734 additions and 2 deletions
@@ -0,0 +1,125 @@
+"""
+Export selected output/display.txt fields into browser-friendly JSON files.
+"""
+
+from __future__ import annotations
+
+import json
+import math
+import os
+import sys
+from pathlib import Path
+
+sys.path.insert(0, os.path.dirname(os.path.abspath(__file__)))
+import compute
+
+
+SCRIPT_DIR = Path(__file__).resolve().parent
+OUTPUT_DIR = Path(compute.get_output_dir(SCRIPT_DIR))
+DISPLAY_TXT = OUTPUT_DIR / "display.txt"
+DISPLAY_JSON = OUTPUT_DIR / "display.json"
+DISPLAY_JS = OUTPUT_DIR / "display.js"
+
+
+def rounded_list(values, digits=6):
+    rounded = []
+    for value in values:
+        if isinstance(value, float):
+            rounded.append(round(value, digits))
+        else:
+            rounded.append(value)
+    return rounded
+
+
+def build_payload(arrays):
+    disp_t = rounded_list(arrays["disp_t"])
+    disp_x = rounded_list(arrays["disp_x"])
+    disp_y = rounded_list(arrays["disp_y"])
+    disp_z = rounded_list(arrays["disp_z"])
+    disp_vx = rounded_list(arrays["disp_vx"])
+    disp_vy = rounded_list(arrays["disp_vy"])
+    disp_vz = rounded_list(arrays["disp_vz"])
+
+    z_values = [float(value) for value in arrays["disp_z"]]
+    speed_values = [
+        math.sqrt(
+            float(vx) ** 2 + float(vy) ** 2 + float(vz) ** 2
+        )
+        for vx, vy, vz in zip(arrays["disp_vx"], arrays["disp_vy"], arrays["disp_vz"])
+    ]
+
+    return {
+        "metadata": {
+            "method": arrays["method"],
+            "coord_file": arrays["coord_file"],
+            "plot_atom_id": int(arrays["plot_atom_id"]),
+            "plot_atom_row": int(arrays["plot_atom_row"]),
+            "n_frames": int(arrays["n_frames"]),
+            "NT": int(arrays["NT"]),
+            "DT": float(arrays["DT"]),
+            "NSTEP": int(arrays["NSTEP"]),
+            "warmup_steps": int(arrays["warmup_steps"]),
+            "sample_start": int(arrays["sample_start"]),
+            "sample_end": int(arrays["sample_end"]),
+            "bounds": {
+                "x": [float(arrays["X_MIN"]), float(arrays["X_MAX"])],
+                "y": [float(arrays["Y_MIN"]), float(arrays["Y_MAX"])],
+                "z": [float(arrays["Z_MIN"]), float(arrays["Z_MAX"])],
+            },
+            "ball_radius": float(arrays["ball_radius"]),
+            "ball_color": [
+                float(arrays["ball_color_r"]),
+                float(arrays["ball_color_g"]),
+                float(arrays["ball_color_b"]),
+            ],
+            "box_color": [
+                float(arrays["box_color_r"]),
+                float(arrays["box_color_g"]),
+                float(arrays["box_color_b"]),
+            ],
+            "alpha": float(arrays["alpha"]),
+        },
+        "series": {
+            "t": disp_t,
+            "x": disp_x,
+            "y": disp_y,
+            "z": disp_z,
+            "vx": disp_vx,
+            "vy": disp_vy,
+            "vz": disp_vz,
+            "step": [int(value) for value in arrays["disp_step"]],
+        },
+        "summary": {
+            "z_min": round(min(z_values), 6),
+            "z_max": round(max(z_values), 6),
+            "max_speed": round(max(speed_values), 6),
+            "final_position": [
+                disp_x[-1],
+                disp_y[-1],
+                disp_z[-1],
+            ],
+            "final_velocity": [
+                disp_vx[-1],
+                disp_vy[-1],
+                disp_vz[-1],
+            ],
+        },
+    }
+
+
+def main():
+    OUTPUT_DIR.mkdir(exist_ok=True)
+    arrays = compute.load_text_data(DISPLAY_TXT)
+    payload = build_payload(arrays)
+    json_text = json.dumps(payload, ensure_ascii=False, separators=(",", ":"))
+    DISPLAY_JSON.write_text(json_text, encoding="utf-8")
+    DISPLAY_JS.write_text(
+        f"window.__DYNAMICS_DISPLAY__ = {json_text};\n",
+        encoding="utf-8",
+    )
+    print(f"[export] Wrote {DISPLAY_JSON}")
+    print(f"[export] Wrote {DISPLAY_JS}")
+
+
+if __name__ == "__main__":
+    main()