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update python interface

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This commit is contained in:
tomswinburne
2020-09-01 10:55:45 +02:00
parent db9de111be
commit 2eb6a8a8a4
1 changed files with 8 additions and 8 deletions
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16
python/lammps.py
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@ -682,10 +682,10 @@ class lammps(object):
natoms = self.lib.lammps_get_natoms(self.lmp) natoms = self.lib.lammps_get_natoms(self.lmp)
if type == 0: if type == 0:
data = ((count*natoms)*c_int)() data = ((count*natoms)*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: elif type == 1:
data = ((count*natoms)*c_double)() data = ((count*natoms)*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 else: return None
return data return data
@ -694,10 +694,10 @@ class lammps(object):
natoms = self.lib.lammps_get_natoms(self.lmp) natoms = self.lib.lammps_get_natoms(self.lmp)
if type == 0: if type == 0:
data = ((count*natoms)*c_int)() data = ((count*natoms)*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: elif type == 1:
data = ((count*natoms)*c_double)() data = ((count*natoms)*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 else: return None
return data return data
@ -705,10 +705,10 @@ class lammps(object):
if name: name = name.encode() if name: name = name.encode()
if type == 0: if type == 0:
data = ((count*ndata)*c_int)() data = ((count*ndata)*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: elif type == 1:
data = ((count*ndata)*c_double)() data = ((count*ndata)*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 else: return None
return data return data
@ -723,11 +723,11 @@ class lammps(object):
def scatter(self,name,type,count,data): def scatter(self,name,type,count,data):
if name: name = name.encode() 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): def scatter_subset(self,name,type,count,ndata,ids,data):
if name: name = name.encode() 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 # create N atoms on all procs
# N = global number of atoms # N = global number of atoms