gsj+LiYCl data

MSD/utils/MSD.py

@@ -63,7 +63,8 @@ def calculate_conductivity_from_msd(
         ion_name,
         charge,
         num_ions,
-        fit_fraction=0.5
+        fit_start_fraction=0.5,
+        fit_end_fraction=0.5
 ):
     """
     从MSD数据计算电导率 (v2)。
@@ -102,9 +103,10 @@ def calculate_conductivity_from_msd(
     time_ps = timesteps * timestep_ps
 
     # --- 3. 线性拟合计算扩散系数 ---
-    fit_start_index = int(len(time_ps) * (1 - fit_fraction))
-    fit_time_ps = time_ps[fit_start_index:]
-    fit_msd_values = msd_values[fit_start_index:]
+    fit_start_index = int(len(time_ps) * fit_start_fraction)
+    fit_end_index = int(len(time_ps) * fit_end_fraction)
+    fit_time_ps = time_ps[fit_start_index:fit_end_index]
+    fit_msd_values = msd_values[fit_start_index:fit_end_index]
 
     if len(fit_time_ps) < 2:
         print("错误: 用于拟合的数据点不足 (少于2个)，无法进行线性回归。")