CosmoRS¶

class CosmoRS(configuration, solvation_energy)¶

Class for creating a COSMO-RS species that contains the configuration information needed for the COSMO-RS method. This can either be returned or added directly to the COSMO-RS species database.

Parameters:: configuration (MoleculeConfiguration | SurfaceConfiguration | BulkConfiguration) – Configuration with a calculator that supports COSMO-RS calculations.

evaluate()¶

Returns:: The COSMO Real Species that represents the configuration.
Return type:: CosmoRealSpecies

metatext()¶

Returns:: The metatext of the object or None if no metatext is present.
Return type:: str | None

nlinfo()¶

Returns:: Information about the calculated COSMO real species object.
Return type:: dict

nlprint(stream=None)¶

Print a string containing an ASCII table useful for plotting the AnalysisSpin object.

Parameters:: stream (python stream) – The stream the table should be written to.
Default: NLPrintLogger()

setMetatext(metatext)¶

Set a given metatext string on the object.

Parameters:: metatext (str | None) – The metatext string that should be set. A value of “None” can be given to remove the current metatext.

uniqueString()¶: Return a unique string representing the state of the object.

Usage Examples¶

Create a CosmoRS object for carbon dioxide. When opened in the QuantumATK Data Tool, the CosmoRS analysis object can be added to the COSMO-RS molecule database. Simply drag and drop the analysis object onto the Import tab of the COSMO-RS database.

# Calculate the solvation energy
solvation_energy = SolvationEnergy(
    configuration=optimized_configuration
)
nlsave('co2_cosmors_example.hdf5', solvation_energy)

# Create the CosmoRS analysis object
cosmo_rs = CosmoRS(
    configuration=optimized_configuration,
    solvation_energy=solvation_energy
)
nlsave('co2_cosmors_example.hdf5', cosmo_rs)

co2_cosmors_example.py

Notes¶

The CosmoRS analysis class is designed to package the calculations necessary to create a CosmoRealSpecies object. This is the representation of molecules used in all COSMO-RS calculations. Saving this information as a single analysis object makes it simple to add molecules to the COSMO-RS molecule database. To add molecules to the database in QuantumATK, open the molecule database in the COSMO-RS Analyzer. This is one of the Supplementary Tools available in the Data Tool. In the COSMO-RS molecule database, select the Import tab. This has an area where you can add molecules by dragging the CosmoRS analysis object from the Data Tool onto the Import tab.

To create a CosmoRS analysis object, both a configuration and a SolvationEnergy object are required. The configuration must also contain an updated COSMO calculation. Once the object is created, the evaluate method can be used to return the stored CosmoRealSpecies object. If working entirely in scripting the CosmoRealSpecies object can also be created directly without requiring a CosmoRS analysis.