feat: display.txt 传递原子半径数组,draw.py 读取 per-atom 半径
之前所有原子使用统一的 ball_radius(来自 input.txt), 现在 display.txt header 包含 atom_radii 字段(逗号分隔 的半径数组),draw.py 据此为每个原子设置独立半径。 fallback:若没有 atom_radii 字段,仍使用 ball_radius。
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@@ -1460,7 +1460,8 @@ def run_simulation(save_trajectory=0):
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"gravity_strength": str(GRAVITY_STRENGTH),
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"driving_force": str(DRIVING_FORCE),
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"use_marker": str(use_marker),
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"alpha": ",".join(str(a) for a in (alpha if isinstance(alpha, list) else [alpha]))}
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"alpha": ",".join(str(a) for a in (alpha if isinstance(alpha, list) else [alpha])),
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"atom_radii": ",".join(str(r) for r in ATOM_RADII)}
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)
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print(f"[compute] display.txt 已保存至: {disp_path} ({n_frames_actual} 帧)")
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