add support for setting global energy for fix external to python module

This commit is contained in:
Axel Kohlmeyer
2021-07-16 17:43:44 -04:00
parent f3dc13c9dd
commit 5912d0a1c2
3 changed files with 30 additions and 5 deletions

View File

@ -1791,6 +1791,23 @@ class lammps(object):
# -------------------------------------------------------------------------
def fix_external_set_energy_global(self, fix_id, eng):
"""Get access to that array with per-atom forces of a fix external instance with a given fix ID.
This is a wrapper around the :cpp:func:`lammps_fix_external_get_force` function
of the C-library interface.
:param fix_id: Fix-ID of a fix external instance
:type: string
:param eng: potential energy to be added by fix external
:type: float
"""
with ExceptionCheck(self):
return self.lib.lammps_fix_external_set_energy_global(self.lmp, fix_id.encode(), eng)
# -------------------------------------------------------------------------
def get_neighlist(self, idx):
"""Returns an instance of :class:`NeighList` which wraps access to the neighbor list with the given index