whitespace cleanup

python/lammps.py

@@ -5,7 +5,7 @@
 #
 #   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 #   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-#   certain rights in this software.  This software is distributed under 
+#   certain rights in this software.  This software is distributed under
 #   the GNU General Public License.
 #
 #   See the README file in the top-level LAMMPS directory.
@@ -37,7 +37,7 @@ def get_ctypes_int(size):
     return c_int32
   elif size == 8:
     return c_int64
-  return c_int 
+  return c_int
 
 class MPIAbortException(Exception):
   def __init__(self, message):
@@ -47,7 +47,7 @@ class MPIAbortException(Exception):
     return repr(self.message)
 
 class lammps(object):
-  
+
   # detect if Python is using version of mpi4py that can pass a communicator
 
   has_mpi4py = False
@@ -71,7 +71,7 @@ class lammps(object):
 
     # if a pointer to a LAMMPS object is handed in,
     # all symbols should already be available
-    
+
     try:
       if ptr: self.lib = CDLL("",RTLD_GLOBAL)
     except:
@@ -84,7 +84,7 @@ class lammps(object):
     #   so that LD_LIBRARY_PATH does not need to be set for regular install
     # fall back to loading with a relative path,
     #   typically requires LD_LIBRARY_PATH to be set appropriately
-      
+
     if not self.lib:
       try:
         if not name: self.lib = CDLL(join(modpath,"liblammps.so"),RTLD_GLOBAL)
@@ -110,15 +110,15 @@ class lammps(object):
     self.lib.lammps_gather_atoms.argtypes = \
       [c_void_p,c_char_p,c_int,c_int,c_void_p]
     self.lib.lammps_gather_atoms.restype = None
-    
+
     self.lib.lammps_gather_atoms_concat.argtypes = \
       [c_void_p,c_char_p,c_int,c_int,c_void_p]
     self.lib.lammps_gather_atoms_concat.restype = None
-    
+
     self.lib.lammps_gather_atoms_subset.argtypes = \
       [c_void_p,c_char_p,c_int,c_int,c_int,POINTER(c_int),c_void_p]
     self.lib.lammps_gather_atoms_subset.restype = None
-    
+
     self.lib.lammps_scatter_atoms.argtypes = \
       [c_void_p,c_char_p,c_int,c_int,c_void_p]
     self.lib.lammps_scatter_atoms.restype = None
@@ -137,7 +137,7 @@ class lammps(object):
     #   just convert it to ctypes ptr and store in self.lmp
 
     if not ptr:
-      
+
       # with mpi4py v2, can pass MPI communicator to LAMMPS
       # need to adjust for type of MPI communicator object
       # allow for int (like MPICH) or void* (like OpenMPI)
@@ -211,7 +211,7 @@ class lammps(object):
     self.c_imageint = get_ctypes_int(self.extract_setting("imageint"))
 
   # shut-down LAMMPS instance
-  
+
   def __del__(self):
     if self.lmp and self.opened:
       self.lib.lammps_close(self.lmp)
@@ -230,7 +230,7 @@ class lammps(object):
     self.lib.lammps_file(self.lmp,file)
 
   # send a single command
-    
+
   def command(self,cmd):
     if cmd: cmd = cmd.encode()
     self.lib.lammps_command(self.lmp,cmd)
@@ -250,13 +250,13 @@ class lammps(object):
     cmds = [x.encode() for x in cmdlist if type(x) is str]
     args = (c_char_p * len(cmdlist))(*cmds)
     self.lib.lammps_commands_list(self.lmp,len(cmdlist),args)
-    
+
   # send a string of commands
 
   def commands_string(self,multicmd):
     if type(multicmd) is str: multicmd = multicmd.encode()
     self.lib.lammps_commands_string(self.lmp,c_char_p(multicmd))
-    
+
   # extract lammps type byte sizes
 
   def extract_setting(self, name):
@@ -265,7 +265,7 @@ class lammps(object):
     return int(self.lib.lammps_extract_setting(self.lmp,name))
 
   # extract global info
-    
+
   def extract_global(self,name,type):
     if name: name = name.encode()
     if type == 0:
@@ -277,7 +277,7 @@ class lammps(object):
     return ptr[0]
 
   # extract global info
-    
+
   def extract_box(self):
     boxlo = (3*c_double)()
     boxhi = (3*c_double)()
@@ -286,11 +286,11 @@ class lammps(object):
     xz = c_double()
     periodicity = (3*c_int)()
     box_change = c_int()
-    
+
     self.lib.lammps_extract_box(self.lmp,boxlo,boxhi,
                                 byref(xy),byref(yz),byref(xz),
                                 periodicity,byref(box_change))
-    
+
     boxlo = boxlo[:3]
     boxhi = boxhi[:3]
     xy = xy.value
@@ -298,9 +298,9 @@ class lammps(object):
     xz = xz.value
     periodicity = periodicity[:3]
     box_change = box_change.value
-    
+
     return boxlo,boxhi,xy,yz,xz,periodicity,box_change
-    
+
   # extract per-atom info
   # NOTE: need to insure are converting to/from correct Python type
   #   e.g. for Python list or NumPy or ctypes
@@ -318,7 +318,7 @@ class lammps(object):
     else: return None
     ptr = self.lib.lammps_extract_atom(self.lmp,name)
     return ptr
-    
+
   @property
   def numpy(self):
     if not self._numpy:
@@ -371,7 +371,7 @@ class lammps(object):
     return self._numpy
 
   # extract compute info
-  
+
   def extract_compute(self,id,style,type):
     if id: id = id.encode()
     if type == 0:
@@ -466,7 +466,7 @@ class lammps(object):
     cboxlo = (3*c_double)(*boxlo)
     cboxhi = (3*c_double)(*boxhi)
     self.lib.lammps_reset_box(self.lmp,cboxlo,cboxhi,xy,yz,xz)
-    
+
   # return vector of atom properties gathered across procs
   # 3 variants to match src/library.cpp
   # name = atom property recognized by LAMMPS in atom->extract()
@@ -475,7 +475,7 @@ class lammps(object):
   # returned data is a 1d vector - doc how it is ordered?
   # NOTE: need to insure are converting to/from correct Python type
   #   e.g. for Python list or NumPy or ctypes
-  
+
   def gather_atoms(self,name,type,count):
     if name: name = name.encode()
     natoms = self.lib.lammps_get_natoms(self.lmp)
@@ -487,7 +487,7 @@ class lammps(object):
       self.lib.lammps_gather_atoms(self.lmp,name,type,count,data)
     else: return None
     return data
-    
+
   def gather_atoms_concat(self,name,type,count):
     if name: name = name.encode()
     natoms = self.lib.lammps_get_natoms(self.lmp)
@@ -519,7 +519,7 @@ class lammps(object):
   # assume data is of correct type and length, as created by gather_atoms()
   # NOTE: need to insure are converting to/from correct Python type
   #   e.g. for Python list or NumPy or ctypes
-  
+
   def scatter_atoms(self,name,type,count,data):
     if name: name = name.encode()
     self.lib.lammps_scatter_atoms(self.lmp,name,type,count,data)