first version

plugin/singleton.py

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+import pymol
+
+from pymol import _cmd
+
+import threading
+import sys
+
+pymol2_lock = threading.RLock()
+
+##
+## FIXME: The PyMOL and SingletonPyMOL classes are partly redundant with the
+## instance tracking of the "cmd" module (and the pymol2.cmd2.Cmd class),
+## which also holds the _COb pointer.
+##
+
+class SingletonPyMOL:
+    '''
+    Start an exclusive PyMOL instance, only one instance allowed
+    '''
+    def __init__(self, options=None):
+        if options is None:
+            self.options = pymol.invocation.options
+        else:
+            self.options = options
+
+    def idle(self):
+        return _cmd._idle(self._COb)
+
+    def getRedisplay(self, reset=True):
+        return _cmd._getRedisplay(self._COb, reset)
+
+    def reshape(self, width, height, force=0):
+        _cmd._reshape(self._COb, width, height, force)
+
+    def draw(self):
+        _cmd._draw(self._COb)
+
+    def button(self, button, state, x, y, modifiers):
+        _cmd._button(self._COb, button, state, x, y, modifiers)
+
+    def drag(self, x, y, modifiers):
+        _cmd._drag(self._COb, x, y, modifiers)
+
+    def start(self):
+        cmd = pymol.cmd
+        if cmd._COb is not None:
+            raise RuntimeError('can only start SingletonPyMOL once')
+        
+        with pymol2_lock:
+            cmd._COb = _cmd._new(pymol, self.options, True) #! 此处对pymol-open-source源码进行修改，方便启动的时候修改参数，具体参考options
+            _cmd._start(cmd._COb, cmd)
+
+        self._COb = cmd._COb
+        self.cmd = cmd
+
+    def stop(self):
+        with pymol2_lock:
+            _cmd._stop(self._COb)
+
+        pymol.cmd._COb = None
+
+    def __enter__(self):
+        self.start()
+        return self
+
+    def __exit__(self, exc_type, exc_value, tb):
+        self.stop()
+
+    @classmethod
+    def start_with_options(cls, options): # new add 
+        instance = cls(options)
+        instance.start()
+        return instance
+
+'''
+# 使用示例
+if __name__ == '__main__':
+    from pymol.invocation import options
+    options.rpcServer = 1
+
+    # 使用类方法创建并启动实例
+    pymol_instance1 = SingletonPyMOL.start_with_options(options)
+
+    # 使用上下文管理器
+    with SingletonPyMOL() as pymol_instance2:
+        # pymol_instance2 使用默认的 options
+        pass
+
+    # 先创建实例，然后单独启动
+    pymol_instance3 = SingletonPyMOL()
+    pymol_instance3.start()  # 使用默认的 options
+
+# 启动pymol GUI，可以在一个新的进程中启动，通过rpcServer 默认端口是：9123 localhost
+# 或者在一个新的线程中启动界面，不堵塞主线程
+from pmg_qt import pymol_qt_gui
+pymol_qt_gui.execapp()
+'''