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。
This commit is contained in:
2026-06-12 07:46:28 +08:00
parent 466a301d34
commit 757a891a43
3 changed files with 10 additions and 3 deletions
+2 -1
View File
@@ -1460,7 +1460,8 @@ def run_simulation(save_trajectory=0):
"gravity_strength": str(GRAVITY_STRENGTH),
"driving_force": str(DRIVING_FORCE),
"use_marker": str(use_marker),
"alpha": ",".join(str(a) for a in (alpha if isinstance(alpha, list) else [alpha]))}
"alpha": ",".join(str(a) for a in (alpha if isinstance(alpha, list) else [alpha])),
"atom_radii": ",".join(str(r) for r in ATOM_RADII)}
)
print(f"[compute] display.txt 已保存至: {disp_path} ({n_frames_actual} 帧)")