data.oc.core.solvent

data.oc.core.solvent#

Classes#

Solvent

Initializes a solvent object in one of 2 ways:

Module Contents#

class data.oc.core.solvent.Solvent(solvent_atoms: ase.Atoms = None, solvent_id_from_db: int | None = None, solvent_db_path: str | None = SOLVENT_PKL_PATH, solvent_density: float | None = None)#

Initializes a solvent object in one of 2 ways: - Directly pass in an ase.Atoms object. - Pass in index of solvent to select from solvent database.

Parameters:

  • solvent_atoms (ase.Atoms) – Solvent molecule

  • solvent_id_from_db (int) – Index of solvent to select.

  • solvent_db_path (str) – Path to solvent database.

  • solvent_density (float) – Desired solvent density to use. If not specified, the default is used from the solvent databases.

solvent_id_from_db#
solvent_db_path#
solvent_density#
molar_mass#
__len__()#
__str__()#
_load_solvent(solvent: dict) → None#

Saves the fields from an adsorbate stored in a database. Fields added after the first revision are conditionally added for backwards compatibility with older database files.

property molecules_per_volume#
Convert the solvent density in g/cm3 to the number of molecules per
angstrom cubed of volume.
Contents