diff --git a/python/lammps/core.py b/python/lammps/core.py index 089517bab7..9ef7925858 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -20,7 +20,7 @@ import os import sys from ctypes import CDLL, POINTER, RTLD_GLOBAL, CFUNCTYPE, py_object, byref, cast, sizeof, \ create_string_buffer, c_int, c_int32, c_int64, c_double, c_void_p, c_char_p, c_char, \ - pythonapi, pointer + pythonapi from os.path import dirname, abspath, join from inspect import getsourcefile @@ -897,9 +897,8 @@ class lammps(object): box_change = c_int() with ExceptionCheck(self): - self.lib.lammps_extract_box(self.lmp,boxlo,boxhi, - byref(xy),byref(yz),byref(xz), - periodicity,byref(box_change)) + 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] @@ -1235,7 +1234,7 @@ class lammps(object): """ tag = self.c_tagint(id) - return self.lib.lammps_map_atom(self.lmp, pointer(tag)) + return self.lib.lammps_map_atom(self.lmp, byref(tag)) # ------------------------------------------------------------------------- # extract per-atom info datatype @@ -1607,14 +1606,14 @@ class lammps(object): def addstep_compute(self, nextstep): with ExceptionCheck(self): nextstep = self.c_bigint(nextstep) - return self.lib.lammps_addstep_compute(self.lmp, POINTER(nextstep)) + return self.lib.lammps_addstep_compute(self.lmp, byref(nextstep)) # ------------------------------------------------------------------------- def addstep_compute_all(self, nextstep): with ExceptionCheck(self): nextstep = self.c_bigint(nextstep) - return self.lib.lammps_addstep_compute_all(self.lmp, POINTER(nextstep)) + return self.lib.lammps_addstep_compute_all(self.lmp, byref(nextstep)) # ------------------------------------------------------------------------- @@ -2004,7 +2003,7 @@ class lammps(object): """ flags = (c_int*3)() - self.lib.lammps_decode_image_flags(image,byref(flags)) + self.lib.lammps_decode_image_flags(image, byref(flags)) return [int(i) for i in flags] @@ -2699,7 +2698,8 @@ class lammps(object): c_iatom = c_int() c_numneigh = c_int() c_neighbors = POINTER(c_int)() - self.lib.lammps_neighlist_element_neighbors(self.lmp, idx, element, byref(c_iatom), byref(c_numneigh), byref(c_neighbors)) + self.lib.lammps_neighlist_element_neighbors(self.lmp, idx, element, byref(c_iatom), + byref(c_numneigh), byref(c_neighbors)) return c_iatom.value, c_numneigh.value, c_neighbors # -------------------------------------------------------------------------