From 0921848fbea71cfd37193e7734b827baff6d0804 Mon Sep 17 00:00:00 2001
From: Hua Haiming <840473807@qq.com>
Date: Sun, 11 May 2025 21:08:15 +0800
Subject: [PATCH] =?UTF-8?q?=E6=9B=B4=E6=96=B0NMR=E9=A9=B1=E5=8A=A8?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 unilabos/devices/NMR/NMR.py      | 61 ++++++++++++++++++++++++++++++++
 unilabos/devices/NMR/NMR_test.py | 49 +++++++++++++++++++++++++
 unilabos/devices/NMR/__init__.py |  0
 3 files changed, 110 insertions(+)
 create mode 100644 unilabos/devices/NMR/NMR.py
 create mode 100644 unilabos/devices/NMR/NMR_test.py
 create mode 100644 unilabos/devices/NMR/__init__.py

diff --git a/unilabos/devices/NMR/NMR.py b/unilabos/devices/NMR/NMR.py
new file mode 100644
index 0000000..2b105cc
--- /dev/null
+++ b/unilabos/devices/NMR/NMR.py
@@ -0,0 +1,61 @@
+import os
+import time
+import pandas as pd
+import json
+import shutil
+import sys
+import time
+
+# define class ATR30007 
+# this class is used to control the ATR30007 Raman workstation
+
+class NMR_400:
+    def __init__(self):
+        self.machine = None
+        
+    def start_NMR(self, user: str = "admin", holder: int = 1,
+                    name: str = "Samplename1", expno: int = 1, 
+                    solvent: str = "D2O", experiment: str = "PROTON16",
+                    title: str = "test_1H", save_root: str = None,):
+        #打开仪器
+        content = f"""USER {user}
+HOLDER {holder}
+NAME {name}
+EXPNO {expno}
+SOLVENT {solvent}
+EXPERIMENT {experiment}
+TITLE {title}
+END
+"""
+        # 生成文件名（当前日期）
+        filename = datetime.now().strftime("%Y%m%d%H%M") + ".txt"
+        
+        # 创建输出目录（如果不存在）
+        os.makedirs(save_root, exist_ok=True)
+        
+        # 写入文件
+        filepath = os.path.join(save_root, filename)
+        with open(filepath, "w") as f:
+            f.write(content)
+        
+        print(f'文件{filename}保存到{save_root}')
+
+    def NMR_cmd(self, command: str):
+        print(f"接收到命令: {command}")
+        # replace !=! to "
+        command = command.replace("!=!", "\"")
+        command = command.replace('\\', '\\\\')
+        command = command.replace("True", "true").replace("False", "false")
+        try:
+            cmd_dict = json.loads(command)
+            print(f"命令参数: {cmd_dict}")
+            # 解析命令参数
+            save_root = cmd_dict.get("save_root", r"D:\UniLab\results\250414")
+            # FIXME: use EIS for test. Add parameter for other tests
+            
+            self.start_NMR(**cmd_dict) # , file_name=file_name, save_root=save_root
+            print(f"实验完成，数据已保存到 {save_root}")
+        except Exception as e:
+            print(f"命令执行失败: {e}")
+            raise f"error: {e}" 
+        
\ No newline at end of file
diff --git a/unilabos/devices/NMR/NMR_test.py b/unilabos/devices/NMR/NMR_test.py
new file mode 100644
index 0000000..55c5e7f
--- /dev/null
+++ b/unilabos/devices/NMR/NMR_test.py
@@ -0,0 +1,49 @@
+import os
+from datetime import datetime
+
+def generate_experiment_file(              # 必填参数：输出路径
+    user: str = "admin",             # 默认值参数
+    holder: int = 1,                 # 默认值参数
+    name: str = "Samplename1",       # 默认值参数
+    expno: int = 1,                  # 默认值参数
+    solvent: str = "D2O",            # 默认值参数
+    experiment: str = "PROTON16",    # 默认值参数
+    title: str = "test_1H", 
+    save_root: str = None,                              # 默认动态生成
+):
+    
+    # 生成文件内容
+    content = f"""USER {user}
+HOLDER {holder}
+NAME {name}
+EXPNO {expno}
+SOLVENT {solvent}
+EXPERIMENT {experiment}
+TITLE {title}
+END
+"""
+    # 生成文件名（当前日期）
+    filename = datetime.now().strftime("%Y%m%d%H%M") + ".txt"
+    
+    # 创建输出目录（如果不存在）
+    os.makedirs(save_root, exist_ok=True)
+    
+    # 写入文件
+    filepath = os.path.join(save_root, filename)
+    with open(filepath, "w") as f:
+        f.write(content)
+    
+    return filepath
+
+# 使用示例
+
+generate_experiment_file( 
+    user="chem_user", 
+    holder=1,
+    name="MySample", 
+    expno=2, 
+    solvent="CDCl3",
+    experiment = "PROTON16",
+    save_root=r"D:\Uni-lab\NMR",
+)
+
diff --git a/unilabos/devices/NMR/__init__.py b/unilabos/devices/NMR/__init__.py
new file mode 100644
index 0000000..e69de29