97 lines
2.6 KiB
Python
97 lines
2.6 KiB
Python
import pymol
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from pymol import _cmd
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import threading
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import sys
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pymol2_lock = threading.RLock()
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##
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## FIXME: The PyMOL and SingletonPyMOL classes are partly redundant with the
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## instance tracking of the "cmd" module (and the pymol2.cmd2.Cmd class),
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## which also holds the _COb pointer.
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##
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class SingletonPyMOL:
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'''
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Start an exclusive PyMOL instance, only one instance allowed
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'''
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def __init__(self, options=None):
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if options is None:
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self.options = pymol.invocation.options
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else:
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self.options = options
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def idle(self):
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return _cmd._idle(self._COb)
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def getRedisplay(self, reset=True):
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return _cmd._getRedisplay(self._COb, reset)
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def reshape(self, width, height, force=0):
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_cmd._reshape(self._COb, width, height, force)
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def draw(self):
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_cmd._draw(self._COb)
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def button(self, button, state, x, y, modifiers):
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_cmd._button(self._COb, button, state, x, y, modifiers)
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def drag(self, x, y, modifiers):
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_cmd._drag(self._COb, x, y, modifiers)
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def start(self):
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cmd = pymol.cmd
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if cmd._COb is not None:
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raise RuntimeError('can only start SingletonPyMOL once')
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with pymol2_lock:
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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
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_cmd._start(cmd._COb, cmd)
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self._COb = cmd._COb
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self.cmd = cmd
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def stop(self):
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with pymol2_lock:
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_cmd._stop(self._COb)
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pymol.cmd._COb = None
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def __enter__(self):
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self.start()
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return self
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def __exit__(self, exc_type, exc_value, tb):
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self.stop()
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@classmethod
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def start_with_options(cls, options): # new add
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instance = cls(options)
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instance.start()
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return instance
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'''
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# 使用示例
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if __name__ == '__main__':
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from pymol.invocation import options
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options.rpcServer = 1
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# 使用类方法创建并启动实例
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pymol_instance1 = SingletonPyMOL.start_with_options(options)
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# 使用上下文管理器
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with SingletonPyMOL() as pymol_instance2:
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# pymol_instance2 使用默认的 options
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pass
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# 先创建实例，然后单独启动
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pymol_instance3 = SingletonPyMOL()
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pymol_instance3.start() # 使用默认的 options
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# 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
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# 或者在一个新的线程中启动界面，不堵塞主线程
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from pmg_qt import pymol_qt_gui
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pymol_qt_gui.execapp()
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''' |