Merge pull request #192 from rbberger/python-interface-bugfix (6a972119) · Commits · 郑智淋 / lammps

python/lammps.py

+10 −11

Original line number	Diff line number	Diff line
		@@ -53,6 +53,7 @@ class lammps(object):

		def __init__(self,name="",cmdargs=None,ptr=None,comm=None):
		self.comm = comm
		self.opened = 0

		# determine module location

		@@ -133,21 +134,20 @@ class lammps(object):
		# self.lmp = self.lib.lammps_open_no_mpi(0,None)

		else:
		if isinstance(ptr,lammps):
		# magic to convert ptr to ctypes ptr
		pythonapi.PyCObject_AsVoidPtr.restype = c_void_p
		pythonapi.PyCObject_AsVoidPtr.argtypes = [py_object]
		self.lmp = c_void_p(pythonapi.PyCObject_AsVoidPtr(ptr))
		else:
		self.lmp = None
		raise TypeError('Unsupported type passed as "ptr"')

		def __del__(self):
		if self.lmp and self.opened: self.lib.lammps_close(self.lmp)
		if self.lmp and self.opened:
		self.lib.lammps_close(self.lmp)
		self.opened = 0

		def close(self):
		if self.opened: self.lib.lammps_close(self.lmp)
		self.lmp = None
		self.opened = 0

		def version(self):
		return self.lib.lammps_version(self.lmp)
		@@ -507,8 +507,7 @@ class PyLammps(object):
		elif isinstance(ptr,lammps):
		self.lmp = ptr
		else:
		self.lmp = None
		raise TypeError('Unsupported type passed as "ptr"')
		self.lmp = lammps(name=name,cmdargs=cmdargs,ptr=ptr,comm=comm)
		else:
		self.lmp = lammps(name=name,cmdargs=cmdargs,ptr=None,comm=comm)
		print("LAMMPS output is captured by PyLammps wrapper")