pytherm.activity.db.unifac.io module

class pytherm.activity.db.unifac.io.Group(id: int, r: float, q: float)[source]

Bases: object

Class for unifac single group

class pytherm.activity.db.unifac.io.Substance(concentration, groups)[source]

Bases: object

Class for unifac substance using Group

pytherm.activity.db.unifac.io.create_phase(inp: dict, unifac_mode: str, substance_source: str) → dict[str, Substance][source]

Create phase dict for Unifac

Parameters:

  • inp (dict) – {substance_name: concentration} dictionary

  • unifac_mode (str) – unifac parameters(VLE, LLE etc.)

  • substance_source (str) – source for substance group (‘general’ for sub from db, ‘unifac’ for for sub from modedb)

Returns:

dict for Unifac calculation

Return type:

dict[str, Substance]

pytherm.activity.db.unifac.io.get_groups(unifac_mode: str) → dict[str, Group][source]

Create dictionary with Group from unifac_mode file

Parameters:

unifac_mode (str) – unifac parameters(VLE, LLE etc.)

Returns:

{gr name: Group}

Return type:

dict

pytherm.activity.db.unifac.io.get_interactions(unifac_mode: str) → list[source]

Gets interaction parameters from unifac_mode file

Parameters:

unifac_mode (str) – unifac parameters (VLE, LLE etc.)

Returns:

a(i, j) interaction matrix

Return type:

list

pytherm.activity.db.unifac.io.get_tsubs(unifac_mode: str, substance_source: str) → dict[source]
Parameters:

  • unifac_mode (str) – unifac parameters (VLE, LLE etc.)

  • substance_source (str) – source for substance group (‘general’ for sub from db, ‘unifac’ for for sub from modedb)

Returns:

{substance name: [Group, count]}

Return type:

dict