Loading python/lammps.py +46 −15 Original line number Diff line number Diff line Loading @@ -211,9 +211,19 @@ class lammps(object): else: self.lib = CDLL("liblammps_%s" % name + lib_ext,RTLD_GLOBAL) # declare all argument and return types for all library methods here. # exceptions are where the arguments depend on certain conditions and # then are defined where the functions are used. self.lib.lammps_extract_setting.argtypes = [c_void_p, c_char_p] self.lib.lammps_extract_setting.restype = c_int # set default types # needed in later declarations self.c_bigint = get_ctypes_int(self.extract_setting("bigint")) self.c_tagint = get_ctypes_int(self.extract_setting("tagint")) self.c_imageint = get_ctypes_int(self.extract_setting("imageint")) self.lib.lammps_open.restype = c_void_p self.lib.lammps_open_no_mpi.restype = c_void_p self.lib.lammps_close.argtypes = [c_void_p] Loading Loading @@ -284,6 +294,35 @@ class lammps(object): self.lib.lammps_extract_global.argtypes = [c_void_p, c_char_p] self.lib.lammps_extract_compute.argtypes = [c_void_p, c_char_p, c_int, c_int] self.lib.lammps_get_thermo.argtypes = [c_void_p, c_char_p] self.lib.lammps_get_thermo.restype = c_double self.lib.lammps_encode_image_flags.restype = self.c_imageint self.lib.lammps_config_package_name.argtypes = [c_int, c_char_p, c_int] self.lib.lammps_has_style.argtypes = [c_void_p, c_char_p, c_char_p] self.lib.lammps_set_variable.argtypes = [c_void_p, c_char_p, c_char_p] self.lib.lammps_style_count.argtypes = [c_void_p, c_char_p] self.lib.lammps_style_name.argtypes = [c_void_p, c_char_p, c_int, c_char_p, c_int] self.lib.lammps_version.argtypes = [c_void_p] self.lib.lammps_decode_image_flags.argtypes = [self.c_imageint, POINTER(c_int*3)] self.lib.lammps_extract_atom.argtypes = [c_void_p, c_char_p] self.lib.lammps_extract_fix.argtypes = [c_void_p, c_char_p, c_int, c_int, c_int, c_int] self.lib.lammps_extract_variable.argtypes = [c_void_p, c_char_p, c_char_p] # TODO: NOT IMPLEMENTED IN PYTHON WRAPPER self.lammps_fix_external_set_energy_global = [c_void_p, c_char_p, c_double] self.lammps_fix_external_set_virial_global = [c_void_p, c_char_p, POINTER(c_double)] # detect if Python is using version of mpi4py that can pass a communicator self.has_mpi4py = False Loading Loading @@ -376,10 +415,6 @@ class lammps(object): # optional numpy support (lazy loading) self._numpy = None # set default types self.c_bigint = get_ctypes_int(self.extract_setting("bigint")) self.c_tagint = get_ctypes_int(self.extract_setting("tagint")) self.c_imageint = get_ctypes_int(self.extract_setting("imageint")) self._installed_packages = None self._available_styles = None Loading Loading @@ -545,19 +580,19 @@ class lammps(object): # ------------------------------------------------------------------------- def file(self,file): def file(self, path): """Read LAMMPS commands from a file. This is a wrapper around the :cpp:func:`lammps_file` function of the C-library interface. It will open the file with the name/path `file` and process the LAMMPS commands line by line until the end. The function will return when the end of the file is reached. :param file: Name of the file/path with LAMMPS commands :type file: string :param path: Name of the file/path with LAMMPS commands :type path: string """ if file: file = file.encode() if path: path = path.encode() else: return self.lib.lammps_file(self.lmp,file) self.lib.lammps_file(self.lmp, path) # ------------------------------------------------------------------------- Loading Loading @@ -701,7 +736,6 @@ class lammps(object): """ if name: name = name.encode() else: return None self.lib.lammps_get_thermo.restype = c_double return self.lib.lammps_get_thermo(self.lmp,name) # ------------------------------------------------------------------------- Loading @@ -720,7 +754,6 @@ class lammps(object): """ if name: name = name.encode() else: return None self.lib.lammps_extract_setting.restype = c_int return int(self.lib.lammps_extract_setting(self.lmp,name)) # ------------------------------------------------------------------------- Loading Loading @@ -1137,7 +1170,6 @@ class lammps(object): :return: encoded image flags :rtype: lammps.c_imageint """ self.lib.lammps_encode_image_flags.restype = self.c_imageint return self.lib.lammps_encode_image_flags(ix,iy,iz) # ------------------------------------------------------------------------- Loading @@ -1155,7 +1187,6 @@ class lammps(object): """ flags = (c_int*3)() self.lib.lammps_decode_image_flags.argtypes = [self.c_imageint, POINTER(c_int*3)] self.lib.lammps_decode_image_flags(image,byref(flags)) return [int(i) for i in flags] Loading Loading @@ -1251,7 +1282,7 @@ class lammps(object): else: se_lmp = 0 self.lib.lammps_file.argtypes = [c_void_p, c_int, POINTER(self.c_tagint*n), self.lib.lammps_create_atoms.argtypes = [c_void_p, c_int, POINTER(self.c_tagint*n), POINTER(c_int*n), POINTER(c_double*three_n), POINTER(c_double*three_n), POINTER(self.c_imageint*n), c_int] Loading Loading
python/lammps.py +46 −15 Original line number Diff line number Diff line Loading @@ -211,9 +211,19 @@ class lammps(object): else: self.lib = CDLL("liblammps_%s" % name + lib_ext,RTLD_GLOBAL) # declare all argument and return types for all library methods here. # exceptions are where the arguments depend on certain conditions and # then are defined where the functions are used. self.lib.lammps_extract_setting.argtypes = [c_void_p, c_char_p] self.lib.lammps_extract_setting.restype = c_int # set default types # needed in later declarations self.c_bigint = get_ctypes_int(self.extract_setting("bigint")) self.c_tagint = get_ctypes_int(self.extract_setting("tagint")) self.c_imageint = get_ctypes_int(self.extract_setting("imageint")) self.lib.lammps_open.restype = c_void_p self.lib.lammps_open_no_mpi.restype = c_void_p self.lib.lammps_close.argtypes = [c_void_p] Loading Loading @@ -284,6 +294,35 @@ class lammps(object): self.lib.lammps_extract_global.argtypes = [c_void_p, c_char_p] self.lib.lammps_extract_compute.argtypes = [c_void_p, c_char_p, c_int, c_int] self.lib.lammps_get_thermo.argtypes = [c_void_p, c_char_p] self.lib.lammps_get_thermo.restype = c_double self.lib.lammps_encode_image_flags.restype = self.c_imageint self.lib.lammps_config_package_name.argtypes = [c_int, c_char_p, c_int] self.lib.lammps_has_style.argtypes = [c_void_p, c_char_p, c_char_p] self.lib.lammps_set_variable.argtypes = [c_void_p, c_char_p, c_char_p] self.lib.lammps_style_count.argtypes = [c_void_p, c_char_p] self.lib.lammps_style_name.argtypes = [c_void_p, c_char_p, c_int, c_char_p, c_int] self.lib.lammps_version.argtypes = [c_void_p] self.lib.lammps_decode_image_flags.argtypes = [self.c_imageint, POINTER(c_int*3)] self.lib.lammps_extract_atom.argtypes = [c_void_p, c_char_p] self.lib.lammps_extract_fix.argtypes = [c_void_p, c_char_p, c_int, c_int, c_int, c_int] self.lib.lammps_extract_variable.argtypes = [c_void_p, c_char_p, c_char_p] # TODO: NOT IMPLEMENTED IN PYTHON WRAPPER self.lammps_fix_external_set_energy_global = [c_void_p, c_char_p, c_double] self.lammps_fix_external_set_virial_global = [c_void_p, c_char_p, POINTER(c_double)] # detect if Python is using version of mpi4py that can pass a communicator self.has_mpi4py = False Loading Loading @@ -376,10 +415,6 @@ class lammps(object): # optional numpy support (lazy loading) self._numpy = None # set default types self.c_bigint = get_ctypes_int(self.extract_setting("bigint")) self.c_tagint = get_ctypes_int(self.extract_setting("tagint")) self.c_imageint = get_ctypes_int(self.extract_setting("imageint")) self._installed_packages = None self._available_styles = None Loading Loading @@ -545,19 +580,19 @@ class lammps(object): # ------------------------------------------------------------------------- def file(self,file): def file(self, path): """Read LAMMPS commands from a file. This is a wrapper around the :cpp:func:`lammps_file` function of the C-library interface. It will open the file with the name/path `file` and process the LAMMPS commands line by line until the end. The function will return when the end of the file is reached. :param file: Name of the file/path with LAMMPS commands :type file: string :param path: Name of the file/path with LAMMPS commands :type path: string """ if file: file = file.encode() if path: path = path.encode() else: return self.lib.lammps_file(self.lmp,file) self.lib.lammps_file(self.lmp, path) # ------------------------------------------------------------------------- Loading Loading @@ -701,7 +736,6 @@ class lammps(object): """ if name: name = name.encode() else: return None self.lib.lammps_get_thermo.restype = c_double return self.lib.lammps_get_thermo(self.lmp,name) # ------------------------------------------------------------------------- Loading @@ -720,7 +754,6 @@ class lammps(object): """ if name: name = name.encode() else: return None self.lib.lammps_extract_setting.restype = c_int return int(self.lib.lammps_extract_setting(self.lmp,name)) # ------------------------------------------------------------------------- Loading Loading @@ -1137,7 +1170,6 @@ class lammps(object): :return: encoded image flags :rtype: lammps.c_imageint """ self.lib.lammps_encode_image_flags.restype = self.c_imageint return self.lib.lammps_encode_image_flags(ix,iy,iz) # ------------------------------------------------------------------------- Loading @@ -1155,7 +1187,6 @@ class lammps(object): """ flags = (c_int*3)() self.lib.lammps_decode_image_flags.argtypes = [self.c_imageint, POINTER(c_int*3)] self.lib.lammps_decode_image_flags(image,byref(flags)) return [int(i) for i in flags] Loading Loading @@ -1251,7 +1282,7 @@ class lammps(object): else: se_lmp = 0 self.lib.lammps_file.argtypes = [c_void_p, c_int, POINTER(self.c_tagint*n), self.lib.lammps_create_atoms.argtypes = [c_void_p, c_int, POINTER(self.c_tagint*n), POINTER(c_int*n), POINTER(c_double*three_n), POINTER(c_double*three_n), POINTER(self.c_imageint*n), c_int] Loading
