Run text_mode.py

Available commands:

ADD <smiles> <quantity>

<smiles> - SMILES notation of compound added <quantity> - amount (in moles) of compound

PRINT <smiles>

prints activity coefficient of <smiles>

TEMPERATURE <temp>

<temp> - temperature of the solution in K

RESET

resets the solution

For equimolar mixture of water and pentanamine do:

ADD CCCCCN 1
ADD O 1
PRINT CCCCCN
> Activity coefficient for:  CCCCCN   1.0009635890593225
PRINT O
> Activity coefficient for:  O   1.4522017025416403

Text mode commands map directly to the methods of unifac.Facade.

Facade.add_molecule_smiles(smiles, quantity)

Adds the specified amount od compound into the mixture. Use negative quantities to remove.

Facade.getcoeff(smiles)

Returns the activity coefficient of the compound in current mixture.

Facade.set_temperature(temp)

Sets the temperature of current mixture

Facade.reset_solution()

Resets the mixture to empty state, and the temperature to 273K

from unifac.facade import Facade

  f = Facade()
  print(f.__dict__)

  f.add_molecule_smiles("CCCCCN", 1.0)
  f.add_molecule_smiles("O", 1.0)
  print("Pentanamine activity coefficient: ")
  print(f.get_coeff("CCCCCN"))
  print("Water activity coefficient: ")
  print(f.get_coeff("O"))

• 'PLY' : http://www.dabeaz.com/ply/
• modern-package-template: http://pypi.python.org/pypi/modern-package-template