Cuby uses the old calculation directory and files when it is present. To avoid using old calculation with diffrent setup, important information is saved to a file when calculation is prepared. When the calculation directory is used again, the saved information is verified against current settings.

Now, two different pieces of informations are stored:

List of atoms in the system (just elements) to prevent calculation of completely diffrent system
Values of important settings

Settings keywords that shoul be saved and verified are read from constant array KEY_SETTINGS in the interface module. The array should contain all keywords that are used to prepare the calculation.

class PrepareInfo

PrepareInfo.equals? PrepareInfo.raise_error PrepareInfo.save initialize

initialize(calculation)

This creates new PrepareInfo object for given Calculation

PrepareInfo.save(calculation)

Save the prepare information for given Calculation into file 'prepare.info' in the calculation directory

PrepareInfo.equals?(calculation)

Compare the current setup of the Calculation with information saved in its calculation directory.

PrepareInfo.raise_error(calculation)

Write out error & exit when the current setup of a Calculation doesn't match the saved setup in its calculation directory.