update python interface (2eb6a8a8) · Commits · 郑智淋 / lammps

python/lammps.py

+8 −8

Original line number	Diff line number	Diff line
		@@ -682,10 +682,10 @@ class lammps(object):
		natoms = self.lib.lammps_get_natoms(self.lmp)
		if type == 0:
		data = ((countnatoms)c_int)()
		self.lib.lammps_gather_atoms(self.lmp,name,type,count,data)
		self.lib.lammps_gather(self.lmp,name,type,count,data)
		elif type == 1:
		data = ((countnatoms)c_double)()
		self.lib.lammps_gather_atoms(self.lmp,name,type,count,data)
		self.lib.lammps_gather(self.lmp,name,type,count,data)
		else: return None
		return data

		@@ -694,10 +694,10 @@ class lammps(object):
		natoms = self.lib.lammps_get_natoms(self.lmp)
		if type == 0:
		data = ((countnatoms)c_int)()
		self.lib.lammps_gather_atoms_concat(self.lmp,name,type,count,data)
		self.lib.lammps_gather_concat(self.lmp,name,type,count,data)
		elif type == 1:
		data = ((countnatoms)c_double)()
		self.lib.lammps_gather_atoms_concat(self.lmp,name,type,count,data)
		self.lib.lammps_gather_concat(self.lmp,name,type,count,data)
		else: return None
		return data

		@@ -705,10 +705,10 @@ class lammps(object):
		if name: name = name.encode()
		if type == 0:
		data = ((countndata)c_int)()
		self.lib.lammps_gather_atoms_subset(self.lmp,name,type,count,ndata,ids,data)
		self.lib.lammps_gather_subset(self.lmp,name,type,count,ndata,ids,data)
		elif type == 1:
		data = ((countndata)c_double)()
		self.lib.lammps_gather_atoms_subset(self.lmp,name,type,count,ndata,ids,data)
		self.lib.lammps_gather_subset(self.lmp,name,type,count,ndata,ids,data)
		else: return None
		return data

		@@ -723,11 +723,11 @@ class lammps(object):

		def scatter(self,name,type,count,data):
		if name: name = name.encode()
		self.lib.lammps_scatter_atoms(self.lmp,name,type,count,data)
		self.lib.lammps_scatter(self.lmp,name,type,count,data)

		def scatter_subset(self,name,type,count,ndata,ids,data):
		if name: name = name.encode()
		self.lib.lammps_scatter_atoms_subset(self.lmp,name,type,count,ndata,ids,data)
		self.lib.lammps_scatter_subset(self.lmp,name,type,count,ndata,ids,data)

		# create N atoms on all procs
		# N = global number of atoms

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