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Wrote docs for extract_fix,extract_variable; fixed python so it knows about string variables; doc typo fixes; part of extract_variable unit test

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Karl Hammond
2022-09-29 19:28:15 -05:00
parent 3ab8f6ea16
commit a7071fea78
9 changed files with 861 additions and 86 deletions
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27
python/lammps/core.py
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@ -301,6 +301,8 @@ class lammps(object):
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]
self.lib.lammps_extract_variable_datatype.argtypes = [c_void_p, c_char_p]
self.lib.lammps_extract_variable_datatype.restype = c_int
self.lib.lammps_fix_external_get_force.argtypes = [c_void_p, c_char_p]
self.lib.lammps_fix_external_get_force.restype = POINTER(POINTER(c_double))
@ -1083,21 +1085,22 @@ class lammps(object):
# for vector, must copy nlocal returned values to local c_double vector
# memory was allocated by library interface function
def extract_variable(self, name, group=None, vartype=LMP_VAR_EQUAL):
def extract_variable(self, name, group=None, vartype=None):
""" Evaluate a LAMMPS variable and return its data
This function is a wrapper around the function
:cpp:func:`lammps_extract_variable` of the C-library interface,
:cpp:func:`lammps_extract_variable` of the C library interface,
evaluates variable name and returns a copy of the computed data.
The memory temporarily allocated by the C-interface is deleted
after the data is copied to a Python variable or list.
The variable must be either an equal-style (or equivalent)
variable or an atom-style variable. The variable type has to
provided as ``vartype`` parameter which may be one of two constants:
``LMP_VAR_EQUAL`` or ``LMP_VAR_ATOM``; it defaults to
equal-style variables.
The group parameter is only used for atom-style variables and
defaults to the group "all" if set to ``None``, which is the default.
variable or an atom-style variable. The variable type can be
provided as the ``vartype`` parameter, which may be one of several
constants: ``LMP_VAR_EQUAL``, ``LMP_VAR_ATOM``, or ``LMP_VAR_STRING``.
If omitted or ``None``, LAMMPS will determine its value for you based on
a call to :cpp:func:`lammps_extract_variable_datatype` from the C library
interface. The group parameter is only used for atom-style variables and
defaults to the group "all".
:param name: name of the variable to execute
:type name: string
@ -1111,6 +1114,9 @@ class lammps(object):
if name: name = name.encode()
else: return None
if group: group = group.encode()
if vartype is None :
vartype = self.lib.lammps_extract_variable_datatype(self.lmp, name)
#vartype = LMP_VAR_EQUAL
if vartype == LMP_VAR_EQUAL:
self.lib.lammps_extract_variable.restype = POINTER(c_double)
with ExceptionCheck(self):
@ -1130,6 +1136,11 @@ class lammps(object):
self.lib.lammps_free(ptr)
else: return None
return result
elif vartype == LMP_VAR_STRING :
self.lib.lammps_extract_variable.restype = c_char_p
with ExceptionCheck(self) :
ptr = self.lib.lammps_extract_variable(self.lmp, name, group)
return ptr.decode('utf-8')
return None
# -------------------------------------------------------------------------