From 164537cf37c7bad76f7b5597f61f8953b601bf69 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Apr 2018 18:30:51 -0400
Subject: [PATCH] whitespace cleanup
---
python/lammps.py | 50 ++++++++++++++++++++++++------------------------
1 file changed, 25 insertions(+), 25 deletions(-)
diff --git a/python/lammps.py b/python/lammps.py
index e798ef6071..f5f252c45c 100644
--- a/python/lammps.py
+++ b/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)
--
GitLab