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support setting global virial for fix external from python

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This commit is contained in:
Axel Kohlmeyer
2021-07-17 07:38:53 -04:00
parent fa654f2270
commit f251bc544f
3 changed files with 25 additions and 4 deletions
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24
python/lammps/core.py
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@ -1795,20 +1795,38 @@ 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.
"""Set the global energy contribution for a fix external instance with the given ID.
This is a wrapper around the :cpp:func:`lammps_fix_external_get_force` function
This is a wrapper around the :cpp:func:`lammps_fix_external_set_energy_global` 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
:param eng: potential energy value 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 fix_external_set_virial_global(self, fix_id, virial):
"""Set the global virial contribution for a fix external instance with the given ID.
This is a wrapper around the :cpp:func:`lammps_fix_external_set_virial_global` function
of the C-library interface.
:param fix_id: Fix-ID of a fix external instance
:type: string
:param eng: list of 6 floating point numbers with the virial to be added by fix external
:type: float
"""
cvirial = (6*c_double)(*virial)
with ExceptionCheck(self):
return self.lib.lammps_fix_external_set_virial_global(self.lmp, fix_id.encode(), cvirial)
# -------------------------------------------------------------------------
def fix_external_set_vector_length(self, fix_id, length):
"""Set the vector length for a global vector stored with fix external for analysis