fix: display.txt 的 number of frames 改为实际抽帧数而非总步数

之前 number of frames 错误地填入了 record_steps（=NT），实际应该填入 n_frames_actual（=NT/NSTEP）。如 NT=20000, NSTEP=100 时抽得 200 帧，现在正确显示为 200。总步数仍在 dynamic_steps 中记录。
2026-06-12 06:51:59 +08:00
parent 0c332b7dfc
commit ab3a847483
2 changed files with 4 additions and 3 deletions
@@ -1441,7 +1441,7 @@ def run_simulation(save_trajectory=0):
        disp_path,
        sampled_x[:n_frames_actual], sampled_y[:n_frames_actual], sampled_z[:n_frames_actual],
        sampled_vx[:n_frames_actual], sampled_vy[:n_frames_actual], sampled_vz[:n_frames_actual],
-        np.array(ATOM_IDS), record_steps, n_atoms,
+        np.array(ATOM_IDS), n_frames_actual, n_atoms,
        header_fields={"DT": str(DT), "NSTEP": str(NSTEP), "method": str(METHOD),
                       "warmup_steps": str(warmup_steps or 0),
                       "dynamic_steps": str(record_steps),