5.3.6. ReaxFF molecule gunΒΆ
from ..interfaces.adfsuite.reaxff import ReaxFFJob
__all__ = ['MoleculeGunJob']
class MoleculeGunJob(ReaxFFJob):
def __init__(self, bullet, **kwargs):
ReaxFFJob.__init__(self, **kwargs)
self.bullet = bullet
def _get_ready(self):
ReaxFFJob._get_ready(self)
self._write_geofile(molecule=self.bullet, filename='addmol.bgf', settings=self.settings.input.molecule_gun, description=self.bullet.get_formula(), lattice=False)