Update docs and docstrings
This commit is contained in:
Richard Berger
@ -486,11 +486,12 @@ class lammps(object):
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function of the C-library interface. Its documentation includes a
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list of the supported keywords and their data types.
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Since Python needs to know the data type to be able to interpret
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the result, by default, this function will try to auto-detect the datatype
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by asking the library. You can also force a specific datatype. For
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that purpose the :py:mod:`lammps` module contains the constants
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``LAMMPS_INT``, ``LAMMPS_DOUBLE``, ``LAMMPS_BIGINT``,
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``LAMMPS_TAGINT``, and ``LAMMPS_STRING``.
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the result, by default, this function will try to auto-detect the data
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type by asking the library. You can also force a specific data type.
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For that purpose the :py:mod:`lammps` module contains the constants
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``LAMMPS_INT``, ``LAMMPS_INT_2D``, ``LAMMPS_DOUBLE``,
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``LAMMPS_DOUBLE_2D``, ``LAMMPS_INT64``, ``LAMMPS_INT64_2D``, and
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``LAMMPS_STRING``.
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This function returns ``None`` if either the keyword is not
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recognized, or an invalid data type constant is used.
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@ -505,7 +506,7 @@ class lammps(object):
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:param name: name of the property
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:type name: string
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:param dtype: type of the returned data
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:param dtype: type of the returned data (see :ref:`py_data_constants`)
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:type dtype: int, optional
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:param nelem: number of elements in array
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:type nelem: int, optional
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@ -887,7 +888,8 @@ class lammps(object):
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recognized. Otherwise it will return a positive integer value that
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corresponds to one of the constants define in the :py:mod:`lammps` module:
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``LAMMPS_INT``, ``LAMMPS_INT_2D``, ``LAMMPS_DOUBLE``, ``LAMMPS_DOUBLE_2D``,
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``LAMMPS_BIGINT``, ``LAMMPS_TAGINT``, ``LAMMPS_TAGINT2D``, and ``LAMMPS_STRING``.
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``LAMMPS_INT64``, ``LAMMPS_INT64_2D``, and ``LAMMPS_STRING``. These values
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are equivalent to the ones defined in :cpp:enum:`_LMP_DATATYPE_CONST`.
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:param name: name of the property
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:type name: string
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@ -911,19 +913,20 @@ class lammps(object):
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of values. The :cpp:func:`lammps_extract_global` documentation
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includes a list of the supported keywords and their data types.
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Since Python needs to know the data type to be able to interpret
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the result, by default, this function will try to auto-detect the datatype
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the result, by default, this function will try to auto-detect the data type
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by asking the library. You can also force a specific data type. For that
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purpose the :py:mod:`lammps` module contains the constants ``LAMMPS_INT``,
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``LAMMPS_DOUBLE``, ``LAMMPS_INT64``, and ``LAMMPS_STRING``.
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``LAMMPS_DOUBLE``, ``LAMMPS_INT64``, and ``LAMMPS_STRING``. These values
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are equivalent to the ones defined in :cpp:enum:`_LMP_DATATYPE_CONST`.
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This function returns ``None`` if either the keyword is not recognized,
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or an invalid data type constant is used.
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:param name: name of the property
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:type name: string
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:param dtype: type of the returned data
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:param dtype: data type of the returned data (see :ref:`py_data_constants`)
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:type dtype: int, optional
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:return: value of the property
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:rtype: integer or double or string or None
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:return: value of the property or None
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:rtype: int, float, or NoneType
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"""
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if dtype == LAMMPS_AUTODETECT:
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dtype = self.extract_global_datatype(name)
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@ -933,19 +936,22 @@ class lammps(object):
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if dtype == LAMMPS_INT:
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self.lib.lammps_extract_global.restype = POINTER(c_int32)
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elif dtype == LAMMPS_DOUBLE:
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self.lib.lammps_extract_global.restype = POINTER(c_double)
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target_type = int
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elif dtype == LAMMPS_INT64:
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self.lib.lammps_extract_global.restype = POINTER(c_int64)
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target_type = int
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elif dtype == LAMMPS_DOUBLE:
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self.lib.lammps_extract_global.restype = POINTER(c_double)
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target_type = float
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elif dtype == LAMMPS_STRING:
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self.lib.lammps_extract_global.restype = c_char_p
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ptr = self.lib.lammps_extract_global(self.lmp, name)
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return str(ptr,'ascii')
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else: return None
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target_type = lambda x: str(x, 'ascii')
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ptr = self.lib.lammps_extract_global(self.lmp, name)
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if ptr: return ptr[0]
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else: return None
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if ptr:
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return target_type(ptr[0])
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return None
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# -------------------------------------------------------------------------
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# extract per-atom info datatype
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@ -957,14 +963,15 @@ class lammps(object):
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function of the C-library interface. Its documentation includes a
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list of the supported keywords.
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This function returns ``None`` if the keyword is not
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recognized. Otherwise it will return a positive integer value that
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recognized. Otherwise it will return an integer value that
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corresponds to one of the constants define in the :py:mod:`lammps` module:
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``LAMMPS_INT``, ``LAMMPS_INT_2D``, ``LAMMPS_DOUBLE``, ``LAMMPS_DOUBLE_2D``,
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``LAMMPS_INT64``, ``LAMMPS_INT64_2D``, and ``LAMMPS_STRING``.
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``LAMMPS_INT64``, ``LAMMPS_INT64_2D``, and ``LAMMPS_STRING``. These values
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are equivalent to the ones defined in :cpp:enum:`_LMP_DATATYPE_CONST`.
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:param name: name of the property
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:type name: string
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:return: datatype of per-atom property
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:return: data type of per-atom property (see :ref:`py_data_constants`)
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:rtype: int
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"""
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if name: name = name.encode()
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@ -985,7 +992,8 @@ class lammps(object):
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by asking the library. You can also force a specific data type. For
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that purpose the :py:mod:`lammps` module contains the constants
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``LAMMPS_INT``, ``LAMMPS_INT_2D``, ``LAMMPS_DOUBLE``, ``LAMMPS_DOUBLE_2D``,
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``LAMMPS_INT64``, ``LAMMPS_INT64_2D``, and ``LAMMPS_STRING``.
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``LAMMPS_INT64``, ``LAMMPS_INT64_2D``, and ``LAMMPS_STRING``. These values
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are equivalent to the ones defined in :cpp:enum:`_LMP_DATATYPE_CONST`.
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This function returns ``None`` if either the keyword is not
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recognized, or an invalid data type constant is used.
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@ -1000,10 +1008,13 @@ class lammps(object):
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:param name: name of the property
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:type name: string
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:param dtype: type of the returned data
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:param dtype: data type of the returned data (see :ref:`py_data_constants`)
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:type dtype: int, optional
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:return: requested data
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:rtype: pointer to integer or double or None
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:return: requested data or ``None``
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:rtype: ctypes.POINTER(ctypes.c_int32), ctypes.POINTER(ctypes.POINTER(ctypes.c_int32)),
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ctypes.POINTER(ctypes.c_int64), ctypes.POINTER(ctypes.POINTER(ctypes.c_int64)),
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ctypes.POINTER(ctypes.c_double), ctypes.POINTER(ctypes.POINTER(ctypes.c_double)),
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or NoneType
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"""
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if dtype == LAMMPS_AUTODETECT:
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dtype = self.extract_atom_datatype(name)
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@ -1970,6 +1981,11 @@ class Atom(object):
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# -------------------------------------------------------------------------
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class Atom2D(Atom):
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"""
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A wrapper class then represents a single 2D atom inside of LAMMPS
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It provides access to properties of the atom and allows you to change some of them.
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"""
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def __init__(self, pylammps_instance, index):
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super(Atom2D, self).__init__(pylammps_instance, index)
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