data.oc.core.solvent#
Classes#
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.