fix: color_xrange 范围限定 d_max + color_driver + color 范围改为 [0,1] + bug 修复

2026-06-24 16:09:39 +08:00
parent b50c55d0a3
commit e415bf5ba5
87 changed files with 360440 additions and 76 deletions
@@ -0,0 +1,92 @@
+"""
+为指定案例添加次紧邻键 (k2, k=100, r0=1.41421356)。
+
+用法:  python add_k2.py case16
+       python add_k2.py case16 case17 case18
+       python add_k2.py --all
+"""
+
+import os
+import sys
+
+def add_k2(case_dir):
+    coord_path = os.path.join(case_dir, "input", "coord.txt")
+    conn_path = os.path.join(case_dir, "input", "connection.txt")
+    bond_path = os.path.join(case_dir, "input", "bond.txt")
+
+    if not os.path.exists(coord_path):
+        print(f"  [跳过] {case_dir}: 找不到 coord.txt")
+        return False
+
+    # 读取 coord.txt 获取网格尺寸
+    with open(coord_path, "r", encoding="utf-8") as f:
+        lines = f.readlines()
+    n_atoms = len(lines) - 1  # 去掉表头
+    N = int(n_atoms ** 0.5)
+    if N * N != n_atoms:
+        print(f"  [跳过] {case_dir}: 非正方形网格 (n_atoms={n_atoms})")
+        return False
+
+    print(f"  {case_dir}: {N}x{N} 网格")
+
+    # 读取现有 connection.txt，检查是否已有 k2
+    has_k2 = False
+    if os.path.exists(conn_path):
+        with open(conn_path, "r") as f:
+            for line in f:
+                if "k2" in line:
+                    has_k2 = True
+                    break
+
+    if has_k2:
+        print(f"    k2 已存在，跳过 connection.txt")
+    else:
+        # 追加 k2 键到 connection.txt
+        with open(conn_path, "a", encoding="utf-8") as f:
+            cnt = 0
+            for row in range(N):
+                for col in range(N):
+                    id1 = row * N + col + 1
+                    if col + 1 < N and row + 1 < N:
+                        f.write(f"{id1} {(row + 1) * N + (col + 1) + 1} k2\n")
+                        cnt += 1
+                    if col - 1 >= 0 and row + 1 < N:
+                        f.write(f"{id1} {(row + 1) * N + (col - 1) + 1} k2\n")
+                        cnt += 1
+        print(f"    connection.txt: 追加 {cnt} 条 k2 键")
+
+    # 检查 bond.txt 是否有 k2
+    has_bond = False
+    if os.path.exists(bond_path):
+        with open(bond_path, "r") as f:
+            for line in f:
+                if line.startswith("k2"):
+                    has_bond = True
+                    break
+
+    if has_bond:
+        print(f"    bond.txt: k2 已存在")
+    else:
+        with open(bond_path, "a", encoding="utf-8") as f:
+            f.write("k2 100.0 1.41421356\n")
+        print(f"    bond.txt: 追加 k2 定义")
+
+    return True
+
+
+if __name__ == "__main__":
+    targets = []
+    if "--all" in sys.argv:
+        base = os.path.dirname(os.path.abspath(__file__))
+        for d in sorted(os.listdir(base)):
+            if d.startswith("case") and os.path.isdir(os.path.join(base, d)):
+                targets.append(os.path.join(base, d))
+    else:
+        for arg in sys.argv[1:]:
+            if arg.startswith("--"):
+                continue
+            p = arg if os.path.isabs(arg) else os.path.join(os.path.dirname(os.path.abspath(__file__)), arg)
+            targets.append(p)
+
+    for t in targets:
+        add_k2(t)