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lammps.py: Python3 Compatibility

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Python3 uses unicode strings by default which have to be
encoded before they are passed to the C-API via ctypes.

This commit encodes all string arguments by default, which works
for Python2 and Python3
This commit is contained in:
Martin Bauer
2016-05-11 14:15:11 +02:00
parent 1f7823d87a
commit fb13d99fa3
1 changed files with 14 additions and 0 deletions
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14
python/lammps.py
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@ -125,12 +125,15 @@ class lammps:
return self.lib.lammps_version(self.lmp)
def file(self,file):
file = file.encode()
self.lib.lammps_file(self.lmp,file)
def command(self,cmd):
cmd = cmd.encode()
self.lib.lammps_command(self.lmp,cmd)
def extract_global(self,name,type):
name = name.encode()
if type == 0:
self.lib.lammps_extract_global.restype = POINTER(c_int)
elif type == 1:
@ -140,6 +143,7 @@ class lammps:
return ptr[0]
def extract_atom(self,name,type):
name = name.encode()
if type == 0:
self.lib.lammps_extract_atom.restype = POINTER(c_int)
elif type == 1:
@ -153,6 +157,7 @@ class lammps:
return ptr
def extract_compute(self,id,style,type):
id = id.encode()
if type == 0:
if style > 0: return None
self.lib.lammps_extract_compute.restype = POINTER(c_double)
@ -172,6 +177,7 @@ class lammps:
# double was allocated by library interface function
def extract_fix(self,id,style,type,i=0,j=0):
id = ide.encode()
if style == 0:
self.lib.lammps_extract_fix.restype = POINTER(c_double)
ptr = self.lib.lammps_extract_fix(self.lmp,id,style,type,i,j)
@ -195,6 +201,8 @@ class lammps:
# memory was allocated by library interface function
def extract_variable(self,name,group,type):
name = name.encode()
group = group.encode()
if type == 0:
self.lib.lammps_extract_variable.restype = POINTER(c_double)
ptr = self.lib.lammps_extract_variable(self.lmp,name,group)
@ -218,6 +226,8 @@ class lammps:
# returns 0 for success, -1 if failed
def set_variable(self,name,value):
name = name.encode()
value = str(value).encode()
return self.lib.lammps_set_variable(self.lmp,name,str(value))
# return total number of atoms in system
@ -228,6 +238,7 @@ class lammps:
# return vector of atom properties gathered across procs, ordered by atom ID
def gather_atoms(self,name,type,count):
name = name.encode()
natoms = self.lib.lammps_get_natoms(self.lmp)
if type == 0:
data = ((count*natoms)*c_int)()
@ -242,4 +253,7 @@ class lammps:
# assume vector is of correct type and length, as created by gather_atoms()
def scatter_atoms(self,name,type,count,data):
name = name.encode()
self.lib.lammps_scatter_atoms(self.lmp,name,type,count,data)